------- LiFeAs.scf0 -------- --------- :ITE920:920. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34229E+00 :EFG001: EFG = 0.42790 *10**21 V / m**2 V20 TOT/SRF= 0.37057 -0.01067 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21395 0.00000 0.00000 -0.21395 0.00000 0.00000 0.00000 -0.21395 0.00000 0.00000 -0.21395 0.00000 0.00000 0.00000 0.42790 0.00000 0.00000 0.42790 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59963 *10**21 V / m**2 V20 TOT/SRF= -3.98340 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29982 0.00000 0.00000 2.29982 0.00000 0.00000 0.00000 2.29982 0.00000 0.00000 2.29982 0.00000 0.00000 0.00000 -4.59963 0.00000 0.00000 -4.59963 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51516E+00 :EFG003: EFG = -0.10742 *10**21 V / m**2 V20 TOT/SRF= -0.09303 -0.00513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05371 0.00000 0.00000 0.05371 0.00000 0.00000 0.00000 0.05371 0.00000 0.00000 0.05371 0.00000 0.00000 0.00000 -0.10742 0.00000 0.00000 -0.10742 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 705.501 0.000 0.000 -705.501 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.179 0.000 0.000 -15.179 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402506E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402506E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556433E-02 :DEN : DENSITY INTEGRALS = -5974.728030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54234 -0.60406 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07629 0.54234 -0.46605 v5,v5c,v5x -1.37127 -0.60406 -0.76720 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5530578 -3.5530578 -3.5450763 -3.5450763 -3.5433371 :EIG00006: -3.5415273 -2.9730720 -2.9727044 -2.1772390 -2.1771864 :EIG00011: -2.1766473 -2.1764925 -2.1757837 -2.1757837 -2.1756518 :EIG00016: -2.1756518 -2.1746835 -2.1746460 -0.4962811 -0.3967043 :EIG00021: -0.0044881 0.0912233 0.1375550 0.1375550 0.1723693 :EIG00026: 0.2338366 0.2338366 0.2732547 0.2922276 0.3468066 :EIG00031: 0.3558991 0.3558991 0.3938324 0.4766574 0.5777367 :EIG00036: 0.5777367 0.6147263 0.7286671 0.7627322 0.8250268 :EIG00041: 0.8250268 0.8257859 0.9271923 1.0981783 1.1368588 :EIG00046: 1.1368588 1.1625237 1.2070991 1.2198613 1.2198613 :EIG00051: 1.3343366 1.3741327 1.5010008 1.5085672 1.5085672 :EIG00056: 1.6338898 1.6338898 1.6410703 1.7080076 1.7080076 :EIG00061: 1.7565558 1.7741446 1.8148675 1.9704725 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123966 0.178244 2.00000000 :BAN00025: 25 0.140098 0.206361 2.00000000 :BAN00026: 26 0.181103 0.244652 2.00000000 :BAN00027: 27 0.208059 0.249672 2.00000000 :BAN00028: 28 0.215569 0.296310 2.00000000 :BAN00029: 29 0.222196 0.315230 2.00000000 :BAN00030: 30 0.231282 0.346807 1.95281031 :BAN00031: 31 0.285960 0.365629 1.89602102 :BAN00032: 32 0.286010 0.369672 1.86391365 :BAN00033: 33 0.321589 0.459735 0.17654631 :BAN00034: 34 0.322353 0.484342 0.11070871 :BAN00035: 35 0.402462 0.577737 0.00000000 :BAN00036: 36 0.402500 0.577874 0.00000000 :BAN00037: 37 0.614726 0.793132 0.00000000 :BAN00038: 38 0.626964 0.816136 0.00000000 :BAN00039: 39 0.691078 0.862888 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84030 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43271 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.144388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4128 6.4821 6.2114 0.0303 2.1464 4.3358 0.0000 1.3273 1.2479 1.2307 2.4056 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5068 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0971 0.4160 0.1362 6.1404 0.2692 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.941564 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.855186 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.622310.0197 0.0102 0.5606 1.0617 0.0000 2.0050 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0925 0.1264 1.6108 0.1389 0.0580 0.2465 0.0100 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.608346 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.620948 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1901 0.3401 0.0728 0.0143 0.1395 0.2007 0.0000 0.0201 0.0217 0.0074 0.0236 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.3127 0.1622 0.0649 0.1881 0.0124 0.1850 :VZZ003: EFG INSIDE SPHERE 3 = -0.128200 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522105954 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446372241 Ry :2S 001: 2S -59.372815366 Ry :2PP001: 2P* -51.074809736 Ry :2P 001: 2P -50.157405226 Ry :3S 001: 3S -6.040565474 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.062 0.000 0.000 553.062 :1S 002: 1S -860.281389402 Ry :2S 002: 2S -108.413452340 Ry :2PP002: 2P* -96.770048529 Ry :2P 002: 2P -94.082758432 Ry :3S 002: 3S -13.170218643 Ry :3PP002: 3P* -9.259167433 Ry :3P 002: 3P -8.890112483 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.989390 0.000000 14883.123737 14889.113127 :RTO002: 2 39.176815 0.000000 34991.579396 35030.756212 :RTO003: 3 13.989927 0.000000 0.000000 13.989927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7588975 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1435804 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8544723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6209484 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7552284 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516453 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513931 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193474 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0055894 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0027995 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014896 :DIS : CHARGE DISTANCE ( 0.0055894 for atom 1 spin 1) 0.0032928 :BIG check (qbig,qrms,qtot) 0.186D-02 0.262D-02 0.329D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88481 DISTAN 0.0007959 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0012678 :REDuction and DMIX in Broyd: 1.0934 0.2000 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553977 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193874 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.439 0.000 0.000 -152.439 partial forces :FOR003: 3.ATOM 15.179 0.000 0.000 -15.179 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.439 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.179 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.439000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.179000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE921:921. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34216E+00 :EFG001: EFG = 0.44001 *10**21 V / m**2 V20 TOT/SRF= 0.38106 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22001 0.00000 0.00000 -0.22001 0.00000 0.00000 0.00000 -0.22001 0.00000 0.00000 -0.22001 0.00000 0.00000 0.00000 0.44001 0.00000 0.00000 0.44001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14779E+00 :EFG002: EFG = -4.59912 *10**21 V / m**2 V20 TOT/SRF= -3.98296 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29956 0.00000 0.00000 2.29956 0.00000 0.00000 0.00000 2.29956 0.00000 0.00000 2.29956 0.00000 0.00000 0.00000 -4.59912 0.00000 0.00000 -4.59912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51523E+00 :EFG003: EFG = -0.10731 *10**21 V / m**2 V20 TOT/SRF= -0.09294 -0.00505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05366 0.00000 0.00000 0.05366 0.00000 0.00000 0.00000 0.05366 0.00000 0.00000 0.05366 0.00000 0.00000 0.00000 -0.10731 0.00000 0.00000 -0.10731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 708.365 0.000 0.000 -708.365 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.009 0.000 0.000 -15.009 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402620E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402620E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555859E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555859E-02 :DEN : DENSITY INTEGRALS = -5974.716934 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54250 -0.60426 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07642 0.54250 -0.46607 v5,v5c,v5x -1.37145 -0.60426 -0.76719 :VZERY:v0,v0c,v0x -0.68830 0.00000 -0.68830 v5,v5c,v5x -0.68830 0.00000 -0.68830 :VZERX:v0,v0c,v0x 0.00289 0.67837 -0.67549 v5,v5c,v5x 0.00289 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5533167 -3.5533167 -3.5453364 -3.5453364 -3.5436457 :EIG00006: -3.5418363 -2.9729859 -2.9726183 -2.1771901 -2.1771376 :EIG00011: -2.1765982 -2.1764434 -2.1757351 -2.1757351 -2.1756032 :EIG00016: -2.1756032 -2.1746349 -2.1745974 -0.4963092 -0.3967103 :EIG00021: -0.0045160 0.0910818 0.1373902 0.1373902 0.1721507 :EIG00026: 0.2337303 0.2337303 0.2730754 0.2919932 0.3465676 :EIG00031: 0.3557278 0.3557278 0.3935895 0.4766589 0.5776623 :EIG00036: 0.5776623 0.6147187 0.7285590 0.7626738 0.8250255 :EIG00041: 0.8250255 0.8257601 0.9271813 1.0982389 1.1368549 :EIG00046: 1.1368549 1.1625194 1.2071208 1.2198636 1.2198636 :EIG00051: 1.3343416 1.3741231 1.5009837 1.5085754 1.5085754 :EIG00056: 1.6339015 1.6339015 1.6409792 1.7079511 1.7079511 :EIG00061: 1.7565475 1.7740988 1.8148287 1.9705170 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123861 0.178200 2.00000000 :BAN00025: 25 0.140005 0.206226 2.00000000 :BAN00026: 26 0.180994 0.244517 2.00000000 :BAN00027: 27 0.207960 0.249447 2.00000000 :BAN00028: 28 0.215366 0.296065 2.00000000 :BAN00029: 29 0.222039 0.315063 2.00000000 :BAN00030: 30 0.231217 0.346568 1.95268077 :BAN00031: 31 0.285715 0.365466 1.89642059 :BAN00032: 32 0.285767 0.369511 1.86406769 :BAN00033: 33 0.321330 0.459624 0.17634018 :BAN00034: 34 0.322094 0.484298 0.11049077 :BAN00035: 35 0.402259 0.577662 0.00000000 :BAN00036: 36 0.402298 0.577801 0.00000000 :BAN00037: 37 0.614719 0.793125 0.00000000 :BAN00038: 38 0.626966 0.816081 0.00000000 :BAN00039: 39 0.691024 0.862842 0.00000000 Energy to separate low and high energystates: -0.05452 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84009 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43251 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.146068 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4128 6.4821 6.2130 0.0302 2.1464 4.3358 0.0000 1.3276 1.2481 1.2308 2.4065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3200 0.0970 0.4159 0.1361 6.1420 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.923986 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.854592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.621710.0197 0.0102 0.5604 1.0613 0.0000 2.0050 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0115 -0.5255 9.9617 -2.1759 0.0002 -2.4568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0926 0.1262 1.6103 0.1388 0.0580 0.2462 0.0100 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.607432 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.620643 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1900 0.3400 0.0728 0.0143 0.1394 0.2006 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4238 0.0080 -0.4400 0.0019 -0.5277 Q-s-hi E-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 0.3125 0.1621 0.0648 0.1880 0.0124 0.1848 :VZZ003: EFG INSIDE SPHERE 3 = -0.128130 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527758993 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446711347 Ry :2S 001: 2S -59.373149864 Ry :2PP001: 2P* -51.075145577 Ry :2P 001: 2P -50.157740932 Ry :3S 001: 3S -6.040846659 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 554.646 0.000 0.000 554.646 :1S 002: 1S -860.281323869 Ry :2S 002: 2S -108.413392462 Ry :2PP002: 2P* -96.769987787 Ry :2P 002: 2P -94.082697806 Ry :3S 002: 3S -13.170167901 Ry :3PP002: 3P* -9.259116912 Ry :3P 002: 3P -8.890062183 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.990294 0.000000 14883.125020 14889.115314 :RTO002: 2 39.175865 0.000000 34991.579039 35030.754904 :RTO003: 3 13.989495 0.000000 0.000000 13.989495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7573362 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1452605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8538783 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6206430 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553977 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193874 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0044614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021903 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0011733 :DIS : CHARGE DISTANCE ( 0.0044614 for atom 1 spin 1) 0.0026083 :BIG check (qbig,qrms,qtot) 0.149D-02 0.208D-02 0.261D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0007079 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0010426 :REDuction and DMIX in Broyd: 1.0948 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.8566 Expected 1.0000 Next 0.8211 All 0.8257 :INFO : Bounds 0.303D-01 0.200D+00 0.122D+00 0.303D-01 :DIRM : MEMORY 1/8 RESCALE 4.268 RED 0.857 PRED 1.000 NEXT 0.821 :INFO : DMIXM and Projections 0.303D-01 0.821D+00 :DIRP : |BROYD|= 0.924D-03 |PRATT|= 0.379D-03 ANGLE= 0.7 DEGREES :DIRB : |BROYD|= 0.388D-02 |PRATT|= 0.160D-02 ANGLE= 1.9 DEGREES MSEC1 MIXING SCHEME WITH 0.030 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7557590 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1509980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8516443 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301720 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 153.719 0.000 0.000 -153.719 partial forces :FOR003: 3.ATOM 15.009 0.000 0.000 -15.009 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -153.719 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.009 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -153.719000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.009000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE922:922. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34184E+00 :EFG001: EFG = 0.47391 *10**21 V / m**2 V20 TOT/SRF= 0.41042 -0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 0.00000 0.00000 0.00000 -0.23696 0.00000 0.00000 -0.23696 0.00000 0.00000 0.00000 0.47391 0.00000 0.00000 0.47391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59755 *10**21 V / m**2 V20 TOT/SRF= -3.98160 0.00470 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29878 0.00000 0.00000 2.29878 0.00000 0.00000 0.00000 2.29878 0.00000 0.00000 2.29878 0.00000 0.00000 0.00000 -4.59755 0.00000 0.00000 -4.59755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51540E+00 :EFG003: EFG = -0.10703 *10**21 V / m**2 V20 TOT/SRF= -0.09269 -0.00488 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05352 0.00000 0.00000 0.05352 0.00000 0.00000 0.00000 0.05352 0.00000 0.00000 0.05352 0.00000 0.00000 0.00000 -0.10703 0.00000 0.00000 -0.10703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 715.020 0.000 0.000 -715.020 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.607 0.000 0.000 -14.607 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042003E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042003E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554436E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554436E-02 :DEN : DENSITY INTEGRALS = -5974.695581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54287 -0.60469 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07674 0.54287 -0.46613 v5,v5c,v5x -1.37187 -0.60469 -0.76717 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67551 v5,v5c,v5x 0.00290 0.67840 -0.67551 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5538323 -3.5538323 -3.5458543 -3.5458543 -3.5443048 :EIG00006: -3.5424962 -2.9727925 -2.9724247 -2.1770846 -2.1770320 :EIG00011: -2.1764921 -2.1763372 -2.1756303 -2.1756303 -2.1754983 :EIG00016: -2.1754983 -2.1745301 -2.1744926 -0.4963767 -0.3967269 :EIG00021: -0.0045741 0.0907877 0.1370368 0.1370368 0.1717047 :EIG00026: 0.2335011 0.2335011 0.2726955 0.2914910 0.3460893 :EIG00031: 0.3553671 0.3553671 0.3931063 0.4766684 0.5775108 :EIG00036: 0.5775108 0.6146997 0.7283356 0.7625485 0.8250275 :EIG00041: 0.8250275 0.8256978 0.9271607 1.0983807 1.1368449 :EIG00046: 1.1368449 1.1625148 1.2071739 1.2198717 1.2198717 :EIG00051: 1.3343584 1.3740968 1.5009505 1.5085995 1.5085995 :EIG00056: 1.6339297 1.6339297 1.6407707 1.7078302 1.7078302 :EIG00061: 1.7565301 1.7739900 1.8147572 1.9706223 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123640 0.178105 2.00000000 :BAN00025: 25 0.139803 0.205941 2.00000000 :BAN00026: 26 0.180766 0.244229 2.00000000 :BAN00027: 27 0.207751 0.248980 2.00000000 :BAN00028: 28 0.214938 0.295542 2.00000000 :BAN00029: 29 0.221740 0.314707 2.00000000 :BAN00030: 30 0.231079 0.346090 1.95244276 :BAN00031: 31 0.285202 0.365120 1.89712800 :BAN00032: 32 0.285260 0.369169 1.86440483 :BAN00033: 33 0.320783 0.459397 0.17597634 :BAN00034: 34 0.321551 0.484211 0.11004807 :BAN00035: 35 0.401841 0.577511 0.00000000 :BAN00036: 36 0.401883 0.577651 0.00000000 :BAN00037: 37 0.614700 0.793112 0.00000000 :BAN00038: 38 0.626978 0.815966 0.00000000 :BAN00039: 39 0.690916 0.862740 0.00000000 Energy to separate low and high energystates: -0.05457 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83967 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43210 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.149585 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4129 6.4822 6.2164 0.0302 2.1463 4.3358 0.0000 1.3284 1.2484 1.2309 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0929 -0.4508 6.0663 -3.5076 0.0711 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3200 0.0967 0.4159 0.1358 6.1453 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.876352 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.853348 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.620510.0196 0.0102 0.5600 1.0605 0.0000 2.0050 2.0053 2.0029 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1078 -0.4078 0.0115 -0.5250 9.9617 -2.1758 0.0002 -2.4559 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0928 0.1260 1.6090 0.1386 0.0580 0.2457 0.0100 0.2672 :VZZ002: EFG INSIDE SPHERE 2 = -4.605577 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619988 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3396 0.0727 0.0143 0.1393 0.2003 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9482 0.0274 -0.4238 0.0079 -0.4401 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 0.1206 0.3122 0.1618 0.0647 0.1877 0.0124 0.1845 :VZZ003: EFG INSIDE SPHERE 3 = -0.127996 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.539360606 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.447338233 Ry :2S 001: 2S -59.373781905 Ry :2PP001: 2P* -51.075777773 Ry :2P 001: 2P -50.158373096 Ry :3S 001: 3S -6.041419215 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 558.337 0.000 0.000 558.337 :1S 002: 1S -860.281182666 Ry :2S 002: 2S -108.413263818 Ry :2PP002: 2P* -96.769857266 Ry :2P 002: 2P -94.082567538 Ry :3S 002: 3S -13.170058243 Ry :3PP002: 3P* -9.259007738 Ry :3P 002: 3P -8.889953475 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.992415 0.000000 14883.126604 14889.119018 :RTO002: 2 39.173940 0.000000 34991.578275 35030.752215 :RTO003: 3 13.988540 0.000000 0.000000 13.988540 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7541008 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1487775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8526341 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6199880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7557590 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1509980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8516443 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0031623 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0009130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005067 :DIS : CHARGE DISTANCE ( 0.0031623 for atom 1 spin 1) 0.0015273 :BIG check (qbig,qrms,qtot) 0.105D-02 0.136D-02 0.153D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88471 DISTAN 0.0005304 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0008259 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.7710 Expected 0.8211 Next 0.7737 All 0.7898 :INFO : Bounds 0.383D-01 0.200D+00 0.129D+00 0.383D-01 :DIRM : MEMORY 2/8 RESCALE 4.280 RED 0.771 PRED 0.821 NEXT 0.774 :INFO : DMIXM and Projections 0.383D-01 0.774D+00 :DIRP : |BROYD|= 0.143D-02 |PRATT|= 0.360D-03 ANGLE= 4.2 DEGREES :DIRB : |BROYD|= 0.680D-02 |PRATT|= 0.160D-02 ANGLE= 8.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7558808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1507637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8517595 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195364 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.683 0.000 0.000 -156.683 partial forces :FOR003: 3.ATOM 14.607 0.000 0.000 -14.607 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -156.683 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.607 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -156.683000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.607000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE923:923. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34157E+00 :EFG001: EFG = 0.53157 *10**21 V / m**2 V20 TOT/SRF= 0.46035 -0.01099 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26578 0.00000 0.00000 -0.26578 0.00000 0.00000 0.00000 -0.26578 0.00000 0.00000 -0.26578 0.00000 0.00000 0.00000 0.53157 0.00000 0.00000 0.53157 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59415 *10**21 V / m**2 V20 TOT/SRF= -3.97865 0.00468 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29708 0.00000 0.00000 2.29708 0.00000 0.00000 0.00000 2.29708 0.00000 0.00000 2.29708 0.00000 0.00000 0.00000 -4.59415 0.00000 0.00000 -4.59415 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51553E+00 :EFG003: EFG = -0.10664 *10**21 V / m**2 V20 TOT/SRF= -0.09235 -0.00469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05332 0.00000 0.00000 0.05332 0.00000 0.00000 0.00000 0.05332 0.00000 0.00000 0.05332 0.00000 0.00000 0.00000 -0.10664 0.00000 0.00000 -0.10664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 720.025 0.000 0.000 -720.025 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.281 0.000 0.000 -14.281 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6552853E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6552853E-02 :DEN : DENSITY INTEGRALS = -5974.702175 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54318 -0.60490 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07699 0.54318 -0.46619 v5,v5c,v5x -1.37204 -0.60490 -0.76714 :VZERY:v0,v0c,v0x -0.68832 0.00000 -0.68832 v5,v5c,v5x -0.68832 0.00000 -0.68832 :VZERX:v0,v0c,v0x 0.00290 0.67842 -0.67552 v5,v5c,v5x 0.00290 0.67842 -0.67552 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5537823 -3.5537823 -3.5458026 -3.5458026 -3.5445226 :EIG00006: -3.5427140 -2.9726804 -2.9723127 -2.1770422 -2.1769896 :EIG00011: -2.1764491 -2.1762943 -2.1755892 -2.1755892 -2.1754572 :EIG00016: -2.1754572 -2.1744896 -2.1744522 -0.4964380 -0.3967525 :EIG00021: -0.0045843 0.0907431 0.1369159 0.1369159 0.1716855 :EIG00026: 0.2334190 0.2334190 0.2725858 0.2913190 0.3461228 :EIG00031: 0.3552759 0.3552759 0.3931585 0.4767070 0.5775044 :EIG00036: 0.5775044 0.6146793 0.7283089 0.7625049 0.8250548 :EIG00041: 0.8250548 0.8256357 0.9271706 1.0984946 1.1368338 :EIG00046: 1.1368338 1.1625381 1.2072275 1.2198912 1.2198912 :EIG00051: 1.3344006 1.3740577 1.5009583 1.5086451 1.5086451 :EIG00056: 1.6339582 1.6339582 1.6406249 1.7077895 1.7077895 :EIG00061: 1.7565249 1.7738929 1.8147996 1.9707126 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123592 0.178073 2.00000000 :BAN00025: 25 0.139736 0.205886 2.00000000 :BAN00026: 26 0.180706 0.244128 2.00000000 :BAN00027: 27 0.207713 0.248923 2.00000000 :BAN00028: 28 0.214828 0.295380 2.00000000 :BAN00029: 29 0.221655 0.314596 2.00000000 :BAN00030: 30 0.231023 0.346124 1.95253490 :BAN00031: 31 0.285088 0.365024 1.89651574 :BAN00032: 32 0.285170 0.369069 1.86458417 :BAN00033: 33 0.320654 0.459374 0.17630943 :BAN00034: 34 0.321422 0.484232 0.11005575 :BAN00035: 35 0.401801 0.577504 0.00000000 :BAN00036: 36 0.401843 0.577644 0.00000000 :BAN00037: 37 0.614679 0.793125 0.00000000 :BAN00038: 38 0.627025 0.815943 0.00000000 :BAN00039: 39 0.690920 0.862691 0.00000000 Energy to separate low and high energystates: -0.05458 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83964 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43205 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.150283 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4130 6.4823 6.2168 0.0303 2.1464 4.3359 0.0000 1.3290 1.2477 1.2303 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0930 -0.4508 6.0663 -3.5076 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3200 0.0967 0.4160 0.1358 6.1457 0.2684 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.797329 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.853100 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.620310.0196 0.0102 0.5599 1.0604 0.0000 2.0050 2.0053 2.0029 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1076 -0.4078 0.0116 -0.5247 9.9616 -2.1758 0.0002 -2.4552 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0929 0.1259 1.6087 0.1386 0.0580 0.2456 0.0100 0.2671 :VZZ002: EFG INSIDE SPHERE 2 = -4.605577 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619765 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1897 0.3395 0.0727 0.0143 0.1392 0.2002 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4401 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: 0.1719 0.1205 0.3120 0.1618 0.0647 0.1876 0.0124 0.1845 :VZZ003: EFG INSIDE SPHERE 3 = -0.127997 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.540355407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446984543 Ry :2S 001: 2S -59.373514789 Ry :2PP001: 2P* -51.075495317 Ry :2P 001: 2P -50.158092078 Ry :3S 001: 3S -6.041443066 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.165 0.000 0.000 561.165 :1S 002: 1S -860.281129295 Ry :2S 002: 2S -108.413217230 Ry :2PP002: 2P* -96.769809915 Ry :2P 002: 2P -94.082520292 Ry :3S 002: 3S -13.170014211 Ry :3PP002: 3P* -9.258963932 Ry :3P 002: 3P -8.889909775 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.994207 0.000000 14883.120520 14889.114727 :RTO002: 2 39.173848 0.000000 34991.578042 35030.751890 :RTO003: 3 13.988077 0.000000 0.000000 13.988077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7536446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1494759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8523869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6197647 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7558808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1507637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8517595 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195364 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0020348 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002815 :DIS : CHARGE DISTANCE ( 0.0020348 for atom 1 spin 1) 0.0009690 :BIG check (qbig,qrms,qtot) 0.678D-03 0.873D-03 0.969D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88440 DISTAN 0.0004027 :CHARG: CLM CHARGE TOTAL 3.07234 DISTAN 0.0006075 :REDuction and DMIX in Broyd: 1.0981 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.7475 Expected 0.7737 Next 0.4734 All 0.7368 :INFO : Bounds 0.520D-01 0.200D+00 0.211D+00 0.520D-01 :DIRM : MEMORY 3/8 RESCALE 4.270 RED 0.748 PRED 0.774 NEXT 0.473 :INFO : DMIXM and Projections 0.520D-01 0.473D+00 :DIRP : |BROYD|= 0.324D-02 |PRATT|= 0.370D-03 ANGLE= 3.9 DEGREES :DIRB : |BROYD|= 0.153D-01 |PRATT|= 0.160D-02 ANGLE= 9.3 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7561180 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520002 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6196417 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.860 0.000 0.000 -158.860 partial forces :FOR003: 3.ATOM 14.281 0.000 0.000 -14.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -158.860 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -158.860000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.281000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE924:924. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34104E+00 :EFG001: EFG = 0.65502 *10**21 V / m**2 V20 TOT/SRF= 0.56726 -0.01102 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32751 0.00000 0.00000 -0.32751 0.00000 0.00000 0.00000 -0.32751 0.00000 0.00000 -0.32751 0.00000 0.00000 0.00000 0.65502 0.00000 0.00000 0.65502 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.58611 *10**21 V / m**2 V20 TOT/SRF= -3.97169 0.00467 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29306 0.00000 0.00000 2.29306 0.00000 0.00000 0.00000 2.29306 0.00000 0.00000 2.29306 0.00000 0.00000 0.00000 -4.58611 0.00000 0.00000 -4.58611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51576E+00 :EFG003: EFG = -0.10577 *10**21 V / m**2 V20 TOT/SRF= -0.09160 -0.00429 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05288 0.00000 0.00000 0.05288 0.00000 0.00000 0.00000 0.05288 0.00000 0.00000 0.05288 0.00000 0.00000 0.00000 -0.10577 0.00000 0.00000 -0.10577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 729.100 0.000 0.000 -729.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 13.677 0.000 0.000 -13.677 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401943E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401943E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041779E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041779E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6549624E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6549624E-02 :DEN : DENSITY INTEGRALS = -5974.720114 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54379 -0.60528 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07748 0.54379 -0.46631 v5,v5c,v5x -1.37233 -0.60528 -0.76705 :VZERY:v0,v0c,v0x -0.68834 0.00000 -0.68834 v5,v5c,v5x -0.68834 0.00000 -0.68834 :VZERX:v0,v0c,v0x 0.00291 0.67846 -0.67555 v5,v5c,v5x 0.00291 0.67846 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535839 -3.5535839 -3.5456001 -3.5456001 -3.5449171 :EIG00006: -3.5431084 -2.9724850 -2.9721172 -2.1769585 -2.1769058 :EIG00011: -2.1763641 -2.1762093 -2.1755091 -2.1755091 -2.1753772 :EIG00016: -2.1753772 -2.1744115 -2.1743740 -0.4965565 -0.3968013 :EIG00021: -0.0045993 0.0906994 0.1367055 0.1367055 0.1717253 :EIG00026: 0.2332768 0.2332768 0.2723939 0.2910093 0.3462818 :EIG00031: 0.3551296 0.3551296 0.3933610 0.4767881 0.5775128 :EIG00036: 0.5775128 0.6146391 0.7282924 0.7624233 0.8251147 :EIG00041: 0.8251147 0.8255066 0.9271945 1.0987160 1.1368111 :EIG00046: 1.1368111 1.1625849 1.2073319 1.2199332 1.2199332 :EIG00051: 1.3344917 1.3739796 1.5009820 1.5087409 1.5087409 :EIG00056: 1.6340158 1.6340158 1.6403426 1.7077193 1.7077193 :EIG00061: 1.7565112 1.7736964 1.8149051 1.9708889 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123527 0.178020 2.00000000 :BAN00025: 25 0.139619 0.205804 2.00000000 :BAN00026: 26 0.180614 0.243953 2.00000000 :BAN00027: 27 0.207667 0.248876 2.00000000 :BAN00028: 28 0.214651 0.295099 2.00000000 :BAN00029: 29 0.221527 0.314398 2.00000000 :BAN00030: 30 0.230928 0.346283 1.95282507 :BAN00031: 31 0.284911 0.364865 1.89502563 :BAN00032: 32 0.285059 0.368901 1.86487489 :BAN00033: 33 0.320449 0.459358 0.17713917 :BAN00034: 34 0.321220 0.484292 0.11013524 :BAN00035: 35 0.401776 0.577513 0.00000000 :BAN00036: 36 0.401817 0.577653 0.00000000 :BAN00037: 37 0.614639 0.793154 0.00000000 :BAN00038: 38 0.627123 0.815916 0.00000000 :BAN00039: 39 0.690944 0.862605 0.00000000 Energy to separate low and high energystates: -0.05460 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83965 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43199 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.151273 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4826 6.2173 0.0303 2.1465 4.3362 0.0000 1.3303 1.2460 1.2291 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4509 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0966 0.4162 0.1356 6.1461 0.2683 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.623795 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852739 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.619910.0197 0.0102 0.5598 1.0601 0.0000 2.0049 2.0053 2.0030 4.0065 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1074 -0.4079 0.0116 -0.5242 9.9616 -2.1757 0.0002 -2.4539 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0932 0.1257 1.6082 0.1385 0.0580 0.2453 0.0100 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.606400 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619384 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1896 0.3392 0.0726 0.0143 0.1391 0.2001 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9480 0.0274 -0.4239 0.0079 -0.4402 0.0019 -0.5280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1718 0.1204 0.3119 0.1617 0.0647 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.128020 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.540641064 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446120886 Ry :2S 001: 2S -59.372836144 Ry :2PP001: 2P* -51.074783604 Ry :2P 001: 2P -50.157383468 Ry :3S 001: 3S -6.041407391 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 566.325 0.000 0.000 566.325 :1S 002: 1S -860.281029730 Ry :2S 002: 2S -108.413130689 Ry :2PP002: 2P* -96.769722057 Ry :2P 002: 2P -94.082432618 Ry :3S 002: 3S -13.169928079 Ry :3PP002: 3P* -9.258878210 Ry :3P 002: 3P -8.889824173 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.997788 0.000000 14883.107056 14889.104844 :RTO002: 2 39.173768 0.000000 34991.577701 35030.751468 :RTO003: 3 13.987323 0.000000 0.000000 13.987323 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7531503 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1504655 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520250 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193839 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7561180 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520002 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6196417 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004719 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000755 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002790 :DIS : CHARGE DISTANCE ( 0.0004719 for atom 1 spin 1) 0.0002755 :BIG check (qbig,qrms,qtot) 0.157D-03 0.226D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88372 DISTAN 0.0002140 :CHARG: CLM CHARGE TOTAL 3.07232 DISTAN 0.0002693 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.4893 Expected 0.4734 Next 0.8833 All 0.4482 :INFO : Bounds 0.104D+00 0.200D+00 0.113D+00 0.104D+00 :DIRM : MEMORY 4/8 RESCALE 4.180 RED 0.489 PRED 0.473 NEXT 0.883 :INFO : DMIXM and Projections 0.104D+00 0.883D+00 :DIRP : |BROYD|= 0.731D-03 |PRATT|= 0.385D-03 ANGLE= 9.4 DEGREES :DIRB : |BROYD|= 0.270D-02 |PRATT|= 0.143D-02 ANGLE= 13.0 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7561631 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502952 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520185 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6196048 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302875 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 162.775 0.000 0.000 -162.775 partial forces :FOR003: 3.ATOM 13.677 0.000 0.000 -13.677 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 -162.775 partial forces :FCA003: 3.ATOM 0.000 0.000 -13.677 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 -162.775000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -13.677000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE925:925. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34111E+00 :EFG001: EFG = 0.65052 *10**21 V / m**2 V20 TOT/SRF= 0.56337 -0.01094 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32526 0.00000 0.00000 -0.32526 0.00000 0.00000 0.00000 -0.32526 0.00000 0.00000 -0.32526 0.00000 0.00000 0.00000 0.65052 0.00000 0.00000 0.65052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58421 *10**21 V / m**2 V20 TOT/SRF= -3.97004 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29210 0.00000 0.00000 2.29210 0.00000 0.00000 0.00000 2.29210 0.00000 0.00000 2.29210 0.00000 0.00000 0.00000 -4.58421 0.00000 0.00000 -4.58421 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51573E+00 :EFG003: EFG = -0.10565 *10**21 V / m**2 V20 TOT/SRF= -0.09150 -0.00428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05283 0.00000 0.00000 0.05283 0.00000 0.00000 0.00000 0.05283 0.00000 0.00000 0.05283 0.00000 0.00000 0.00000 -0.10565 0.00000 0.00000 -0.10565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 725.543 0.000 0.000 -725.543 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 13.889 0.000 0.000 -13.889 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400990E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400990E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041203E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041203E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6549997E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6549997E-02 :DEN : DENSITY INTEGRALS = -5974.720889 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54369 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07739 0.54369 -0.46630 v5,v5c,v5x -1.37225 -0.60520 -0.76705 :VZERY:v0,v0c,v0x -0.68834 0.00000 -0.68834 v5,v5c,v5x -0.68834 0.00000 -0.68834 :VZERX:v0,v0c,v0x 0.00292 0.67847 -0.67555 v5,v5c,v5x 0.00292 0.67847 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535358 -3.5535358 -3.5455523 -3.5455523 -3.5449054 :EIG00006: -3.5430968 -2.9725682 -2.9722005 -2.1769506 -2.1768979 :EIG00011: -2.1763560 -2.1762012 -2.1755041 -2.1755041 -2.1753722 :EIG00016: -2.1753722 -2.1744078 -2.1743703 -0.4965288 -0.3967831 :EIG00021: -0.0046002 0.0907454 0.1367411 0.1367411 0.1717893 :EIG00026: 0.2333068 0.2333068 0.2723993 0.2910299 0.3463370 :EIG00031: 0.3551563 0.3551563 0.3934189 0.4767765 0.5775200 :EIG00036: 0.5775200 0.6146479 0.7283287 0.7624218 0.8251108 :EIG00041: 0.8251108 0.8255115 0.9271911 1.0986750 1.1368143 :EIG00046: 1.1368143 1.1625657 1.2073073 1.2199311 1.2199311 :EIG00051: 1.3344897 1.3739975 1.5009865 1.5087317 1.5087317 :EIG00056: 1.6340095 1.6340095 1.6403869 1.7077314 1.7077314 :EIG00061: 1.7564979 1.7737144 1.8149074 1.9708554 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123563 0.178041 2.00000000 :BAN00025: 25 0.139640 0.205817 2.00000000 :BAN00026: 26 0.180649 0.243988 2.00000000 :BAN00027: 27 0.207698 0.248928 2.00000000 :BAN00028: 28 0.214685 0.295127 2.00000000 :BAN00029: 29 0.221566 0.314410 2.00000000 :BAN00030: 30 0.230950 0.346338 1.95287878 :BAN00031: 31 0.284950 0.364894 1.89484186 :BAN00032: 32 0.285102 0.368932 1.86481735 :BAN00033: 33 0.320484 0.459369 0.17727889 :BAN00034: 34 0.321254 0.484294 0.11018312 :BAN00035: 35 0.401798 0.577520 0.00000000 :BAN00036: 36 0.401839 0.577661 0.00000000 :BAN00037: 37 0.614648 0.793152 0.00000000 :BAN00038: 38 0.627107 0.815936 0.00000000 :BAN00039: 39 0.690944 0.862627 0.00000000 Energy to separate low and high energystates: -0.05460 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83969 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43203 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.150996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4826 6.2171 0.0303 2.1465 4.3361 0.0000 1.3303 1.2459 1.2291 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4509 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0966 0.4162 0.1357 6.1459 0.2683 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.614368 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852804 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.619910.0197 0.0102 0.5598 1.0601 0.0000 2.0049 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1074 -0.4078 0.0116 -0.5243 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0931 0.1257 1.6083 0.1385 0.0580 0.2454 0.0100 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.608278 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619469 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1896 0.3393 0.0726 0.0143 0.1392 0.2001 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9480 0.0274 -0.4239 0.0079 -0.4402 0.0019 -0.5280 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1204 0.3119 0.1617 0.0647 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.128028 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.539595733 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446155896 Ry :2S 001: 2S -59.372847459 Ry :2PP001: 2P* -51.074798667 Ry :2P 001: 2P -50.157398191 Ry :3S 001: 3S -6.041373555 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 564.386 0.000 0.000 564.386 :1S 002: 1S -860.281034282 Ry :2S 002: 2S -108.413133812 Ry :2PP002: 2P* -96.769725598 Ry :2P 002: 2P -94.082436104 Ry :3S 002: 3S -13.169922601 Ry :3PP002: 3P* -9.258872642 Ry :3P 002: 3P -8.889818426 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.997391 0.000000 14883.108075 14889.105467 :RTO002: 2 39.173386 0.000000 34991.577945 35030.751331 :RTO003: 3 13.987764 0.000000 0.000000 13.987764 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7534036 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1501883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520907 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7561631 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502952 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520185 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6196048 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004009 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000916 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001493 :DIS : CHARGE DISTANCE ( 0.0004009 for atom 1 spin 1) 0.0002139 :BIG check (qbig,qrms,qtot) 0.134D-03 0.179D-03 0.214D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88369 DISTAN 0.0001580 :CHARG: CLM CHARGE TOTAL 3.07231 DISTAN 0.0002197 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.7780 Expected 0.8833 Next 0.4269 All 0.8105 :INFO : Bounds 0.128D+00 0.200D+00 0.234D+00 0.128D+00 :DIRM : MEMORY 5/8 RESCALE 4.161 RED 0.778 PRED 0.883 NEXT 0.427 :INFO : DMIXM and Projections 0.128D+00 0.427D+00 :DIRP : |BROYD|= 0.212D-02 |PRATT|= 0.349D-03 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.816D-02 |PRATT|= 0.143D-02 ANGLE= 15.2 DEGREES MSEC1 MIXING SCHEME WITH 0.128 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7563914 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1501919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302815 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 161.157 0.000 0.000 -161.157 partial forces :FOR003: 3.ATOM 13.889 0.000 0.000 -13.889 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -161.157 partial forces :FCA003: 3.ATOM 0.000 0.000 -13.889 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -161.157000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -13.889000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE926:926. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34124E+00 :EFG001: EFG = 0.62842 *10**21 V / m**2 V20 TOT/SRF= 0.54423 -0.01080 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31421 0.00000 0.00000 -0.31421 0.00000 0.00000 0.00000 -0.31421 0.00000 0.00000 -0.31421 0.00000 0.00000 0.00000 0.62842 0.00000 0.00000 0.62842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14785E+00 :EFG002: EFG = -4.57935 *10**21 V / m**2 V20 TOT/SRF= -3.96583 0.00490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28967 0.00000 0.00000 2.28967 0.00000 0.00000 0.00000 2.28967 0.00000 0.00000 2.28967 0.00000 0.00000 0.00000 -4.57935 0.00000 0.00000 -4.57935 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51567E+00 :EFG003: EFG = -0.10526 *10**21 V / m**2 V20 TOT/SRF= -0.09116 -0.00421 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05263 0.00000 0.00000 0.05263 0.00000 0.00000 0.00000 0.05263 0.00000 0.00000 0.05263 0.00000 0.00000 0.00000 -0.10526 0.00000 0.00000 -0.10526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 717.490 0.000 0.000 -717.490 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.395 0.000 0.000 -14.395 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039462E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039462E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550680E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550680E-02 :DEN : DENSITY INTEGRALS = -5974.715558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54350 -0.60512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07723 0.54350 -0.46628 v5,v5c,v5x -1.37214 -0.60512 -0.76703 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00295 0.67850 -0.67556 v5,v5c,v5x 0.00295 0.67850 -0.67556 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535656 -3.5535656 -3.5455832 -3.5455832 -3.5450104 :EIG00006: -3.5432021 -2.9727376 -2.9723700 -2.1769165 -2.1768639 :EIG00011: -2.1763215 -2.1761667 -2.1754787 -2.1754787 -2.1753468 :EIG00016: -2.1753468 -2.1743859 -2.1743484 -0.4964720 -0.3967409 :EIG00021: -0.0046209 0.0907802 0.1367541 0.1367541 0.1718260 :EIG00026: 0.2333323 0.2333323 0.2723304 0.2909763 0.3463333 :EIG00031: 0.3551416 0.3551416 0.3934211 0.4767405 0.5775005 :EIG00036: 0.5775005 0.6146655 0.7283600 0.7623915 0.8250948 :EIG00041: 0.8250948 0.8255182 0.9271759 1.0985945 1.1368215 :EIG00046: 1.1368215 1.1625106 1.2072472 1.2199248 1.2199248 :EIG00051: 1.3344844 1.3740418 1.5009832 1.5087063 1.5087063 :EIG00056: 1.6339980 1.6339980 1.6404614 1.7077339 1.7077339 :EIG00061: 1.7564612 1.7737472 1.8148861 1.9707856 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123596 0.178072 2.00000000 :BAN00025: 25 0.139651 0.205781 2.00000000 :BAN00026: 26 0.180676 0.244014 2.00000000 :BAN00027: 27 0.207723 0.248939 2.00000000 :BAN00028: 28 0.214670 0.295082 2.00000000 :BAN00029: 29 0.221598 0.314365 2.00000000 :BAN00030: 30 0.230971 0.346334 1.95291444 :BAN00031: 31 0.284923 0.364892 1.89471340 :BAN00032: 32 0.285084 0.368935 1.86474421 :BAN00033: 33 0.320448 0.459337 0.17744701 :BAN00034: 34 0.321218 0.484268 0.11018095 :BAN00035: 35 0.401749 0.577501 0.00000000 :BAN00036: 36 0.401790 0.577643 0.00000000 :BAN00037: 37 0.614666 0.793141 0.00000000 :BAN00038: 38 0.627063 0.815955 0.00000000 :BAN00039: 39 0.690918 0.862662 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.151137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4825 6.2174 0.0303 2.1464 4.3361 0.0000 1.3305 1.2457 1.2290 2.4121 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5076 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0966 0.4161 0.1357 6.1462 0.2683 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.594108 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852680 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.619910.0197 0.0102 0.5598 1.0601 0.0000 2.0049 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1075 -0.4078 0.0116 -0.5245 9.9616 -2.1757 0.0002 -2.4539 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0931 0.1257 1.6083 0.1385 0.0580 0.2454 0.0100 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.613164 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619533 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1897 0.3393 0.0726 0.0143 0.1392 0.2002 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9482 0.0274 -0.4239 0.0079 -0.4401 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: 0.1719 0.1204 0.3119 0.1617 0.0647 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.128014 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.540151335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446466114 Ry :2S 001: 2S -59.373081716 Ry :2PP001: 2P* -51.075045291 Ry :2P 001: 2P -50.157643683 Ry :3S 001: 3S -6.041437715 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 560.037 0.000 0.000 560.037 :1S 002: 1S -860.281028755 Ry :2S 002: 2S -108.413126567 Ry :2PP002: 2P* -96.769719143 Ry :2P 002: 2P -94.082429549 Ry :3S 002: 3S -13.169895172 Ry :3PP002: 3P* -9.258844998 Ry :3P 002: 3P -8.889790353 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996749 0.000000 14883.111930 14889.108679 :RTO002: 2 39.172042 0.000000 34991.578499 35030.750541 :RTO003: 3 13.988663 0.000000 0.000000 13.988663 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7532421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1503296 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8519662 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195329 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7563914 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1501919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001098 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000741 :DIS : CHARGE DISTANCE ( 0.0002510 for atom 1 spin 1) 0.0001449 :BIG check (qbig,qrms,qtot) 0.837D-04 0.116D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88358 DISTAN 0.0000499 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0000867 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.3575 Expected 0.4269 Next 0.4361 All 0.3903 :INFO : Bounds 0.257D+00 0.200D+00 0.229D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 4.210 RED 0.358 PRED 0.427 NEXT 0.436 :INFO : DMIXM and Projections 0.200D+00 0.436D+00 :DIRP : |BROYD|= 0.356D-03 |PRATT|= 0.174D-03 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.872D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564252 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1501998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520640 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195236 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302850 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.453 0.000 0.000 -157.453 partial forces :FOR003: 3.ATOM 14.395 0.000 0.000 -14.395 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 -157.453 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.395 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 -157.453000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.395000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE927:927. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34120E+00 :EFG001: EFG = 0.60543 *10**21 V / m**2 V20 TOT/SRF= 0.52432 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.30272 0.00000 0.00000 -0.30272 0.00000 0.00000 0.00000 -0.30272 0.00000 0.00000 -0.30272 0.00000 0.00000 0.00000 0.60543 0.00000 0.00000 0.60543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.58064 *10**21 V / m**2 V20 TOT/SRF= -3.96695 0.00492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29032 0.00000 0.00000 2.29032 0.00000 0.00000 0.00000 2.29032 0.00000 0.00000 2.29032 0.00000 0.00000 0.00000 -4.58064 0.00000 0.00000 -4.58064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10518 *10**21 V / m**2 V20 TOT/SRF= -0.09109 -0.00418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05259 0.00000 0.00000 0.05259 0.00000 0.00000 0.00000 0.05259 0.00000 0.00000 0.05259 0.00000 0.00000 0.00000 -0.10518 0.00000 0.00000 -0.10518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 718.759 0.000 0.000 -718.759 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.375 0.000 0.000 -14.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039363E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039363E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550407E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550407E-02 :DEN : DENSITY INTEGRALS = -5974.714531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54354 -0.60519 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07726 0.54354 -0.46629 v5,v5c,v5x -1.37220 -0.60519 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67850 -0.67555 v5,v5c,v5x 0.00294 0.67850 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535871 -3.5535871 -3.5456045 -3.5456045 -3.5449719 :EIG00006: -3.5431635 -2.9726946 -2.9723270 -2.1769385 -2.1768858 :EIG00011: -2.1763435 -2.1761887 -2.1755012 -2.1755012 -2.1753693 :EIG00016: -2.1753693 -2.1744085 -2.1743710 -0.4964897 -0.3967547 :EIG00021: -0.0046259 0.0907502 0.1367503 0.1367503 0.1717920 :EIG00026: 0.2333251 0.2333251 0.2723474 0.2909925 0.3462997 :EIG00031: 0.3551433 0.3551433 0.3933907 0.4767382 0.5775046 :EIG00036: 0.5775046 0.6146578 0.7283408 0.7623982 0.8250908 :EIG00041: 0.8250908 0.8255229 0.9271782 1.0986099 1.1368207 :EIG00046: 1.1368207 1.1625150 1.2072480 1.2199239 1.2199239 :EIG00051: 1.3344855 1.3740352 1.5009732 1.5087052 1.5087052 :EIG00056: 1.6340016 1.6340016 1.6404449 1.7077291 1.7077291 :EIG00061: 1.7564694 1.7737486 1.8148826 1.9707963 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123573 0.178062 2.00000000 :BAN00025: 25 0.139648 0.205784 2.00000000 :BAN00026: 26 0.180663 0.244007 2.00000000 :BAN00027: 27 0.207709 0.248920 2.00000000 :BAN00028: 28 0.214668 0.295094 2.00000000 :BAN00029: 29 0.221576 0.314376 2.00000000 :BAN00030: 30 0.230955 0.346300 1.95286906 :BAN00031: 31 0.284918 0.364890 1.89491068 :BAN00032: 32 0.285072 0.368933 1.86475053 :BAN00033: 33 0.320455 0.459337 0.17729295 :BAN00034: 34 0.321225 0.484261 0.11016295 :BAN00035: 35 0.401750 0.577505 0.00000000 :BAN00036: 36 0.401791 0.577646 0.00000000 :BAN00037: 37 0.614658 0.793141 0.00000000 :BAN00038: 38 0.627068 0.815944 0.00000000 :BAN00039: 39 0.690926 0.862655 0.00000000 Energy to separate low and high energystates: -0.05463 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83967 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43200 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.151158 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4825 6.2174 0.0303 2.1464 4.3361 0.0000 1.3304 1.2459 1.2291 2.4119 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5076 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0966 0.4161 0.1357 6.1461 0.2683 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.611649 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852703 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.619910.0197 0.0102 0.5598 1.0601 0.0000 2.0049 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0931 0.1257 1.6083 0.1385 0.0580 0.2454 0.0100 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.613508 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619502 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1897 0.3393 0.0726 0.0143 0.1392 0.2001 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9482 0.0274 -0.4239 0.0079 -0.4402 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: 0.1719 0.1204 0.3119 0.1617 0.0647 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.128012 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.540718499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446449607 Ry :2S 001: 2S -59.373064267 Ry :2PP001: 2P* -51.075027758 Ry :2P 001: 2P -50.157626164 Ry :3S 001: 3S -6.041437429 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 560.816 0.000 0.000 560.816 :1S 002: 1S -860.281050781 Ry :2S 002: 2S -108.413148837 Ry :2PP002: 2P* -96.769741314 Ry :2P 002: 2P -94.082451732 Ry :3S 002: 3S -13.169918214 Ry :3PP002: 3P* -9.258867928 Ry :3P 002: 3P -8.889813248 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996918 0.000000 14883.111549 14889.108467 :RTO002: 2 39.172519 0.000000 34991.578513 35030.751032 :RTO003: 3 13.988428 0.000000 0.000000 13.988428 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7532177 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1503502 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8519891 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195015 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564252 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1501998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520640 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195236 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001514 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000712 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000360 :DIS : CHARGE DISTANCE ( 0.0001514 for atom 1 spin 1) 0.0000862 :BIG check (qbig,qrms,qtot) 0.505D-04 0.699D-04 0.862D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88351 DISTAN 0.0000222 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0000403 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.4547 Expected 0.4361 Next 0.2032 All 0.4636 :INFO : Bounds 0.400D+00 0.200D+00 0.492D+00 0.200D+00 :DIRM : MEMORY 7/8 RESCALE 4.258 RED 0.455 PRED 0.436 NEXT 0.203 :INFO : DMIXM and Projections 0.200D+00 0.203D+00 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.783D-04 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.732D-03 |PRATT|= 0.405D-03 ANGLE= 38.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564264 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502212 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520462 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195193 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302853 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.943 0.000 0.000 -157.943 partial forces :FOR003: 3.ATOM 14.375 0.000 0.000 -14.375 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 -157.943 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.375 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 -157.943000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.375000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE928:928. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34119E+00 :EFG001: EFG = 0.59503 *10**21 V / m**2 V20 TOT/SRF= 0.51531 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29752 0.00000 0.00000 -0.29752 0.00000 0.00000 0.00000 -0.29752 0.00000 0.00000 -0.29752 0.00000 0.00000 0.00000 0.59503 0.00000 0.00000 0.59503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.58185 *10**21 V / m**2 V20 TOT/SRF= -3.96800 0.00492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29093 0.00000 0.00000 2.29093 0.00000 0.00000 0.00000 2.29093 0.00000 0.00000 2.29093 0.00000 0.00000 0.00000 -4.58185 0.00000 0.00000 -4.58185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10515 *10**21 V / m**2 V20 TOT/SRF= -0.09106 -0.00417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05258 0.00000 0.00000 0.05258 0.00000 0.00000 0.00000 0.05258 0.00000 0.00000 0.05258 0.00000 0.00000 0.00000 -0.10515 0.00000 0.00000 -0.10515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.314 0.000 0.000 -719.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.371 0.000 0.000 -14.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397223E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397223E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039329E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039329E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550353E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550353E-02 :DEN : DENSITY INTEGRALS = -5974.715230 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54355 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07726 0.54355 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535746 -3.5535746 -3.5455919 -3.5455919 -3.5449328 :EIG00006: -3.5431243 -2.9726799 -2.9723123 -2.1769498 -2.1768972 :EIG00011: -2.1763549 -2.1762001 -2.1755122 -2.1755122 -2.1753803 :EIG00016: -2.1753803 -2.1744194 -2.1743819 -0.4964960 -0.3967608 :EIG00021: -0.0046250 0.0907489 0.1367605 0.1367605 0.1717953 :EIG00026: 0.2333294 0.2333294 0.2723683 0.2910163 0.3463053 :EIG00031: 0.3551568 0.3551568 0.3933982 0.4767385 0.5775119 :EIG00036: 0.5775119 0.6146547 0.7283407 0.7624050 0.8250901 :EIG00041: 0.8250901 0.8255254 0.9271802 1.0986135 1.1368201 :EIG00046: 1.1368201 1.1625174 1.2072480 1.2199233 1.2199233 :EIG00051: 1.3344857 1.3740320 1.5009709 1.5087053 1.5087053 :EIG00056: 1.6340026 1.6340026 1.6404436 1.7077311 1.7077311 :EIG00061: 1.7564731 1.7737514 1.8148850 1.9707989 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123572 0.178060 2.00000000 :BAN00025: 25 0.139654 0.205796 2.00000000 :BAN00026: 26 0.180666 0.244013 2.00000000 :BAN00027: 27 0.207710 0.248930 2.00000000 :BAN00028: 28 0.214682 0.295117 2.00000000 :BAN00029: 29 0.221577 0.314393 2.00000000 :BAN00030: 30 0.230954 0.346306 1.95286472 :BAN00031: 31 0.284935 0.364902 1.89496190 :BAN00032: 32 0.285086 0.368943 1.86474622 :BAN00033: 33 0.320477 0.459346 0.17725223 :BAN00034: 34 0.321248 0.484263 0.11017493 :BAN00035: 35 0.401766 0.577512 0.00000000 :BAN00036: 36 0.401807 0.577653 0.00000000 :BAN00037: 37 0.614655 0.793141 0.00000000 :BAN00038: 38 0.627070 0.815944 0.00000000 :BAN00039: 39 0.690933 0.862654 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.151036 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4825 6.2172 0.0303 2.1464 4.3361 0.0000 1.3304 1.2460 1.2291 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0966 0.4162 0.1357 6.1460 0.2683 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.619647 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.619910.0197 0.0102 0.5598 1.0601 0.0000 2.0049 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0931 0.1257 1.6083 0.1385 0.0580 0.2454 0.0100 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.613528 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1897 0.3393 0.0726 0.0143 0.1392 0.2001 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1719 0.1204 0.3119 0.1617 0.0647 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.128016 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.540465347 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446412530 Ry :2S 001: 2S -59.373028462 Ry :2PP001: 2P* -51.074991639 Ry :2P 001: 2P -50.157590076 Ry :3S 001: 3S -6.041414772 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.172 0.000 0.000 561.172 :1S 002: 1S -860.281058294 Ry :2S 002: 2S -108.413157090 Ry :2PP002: 2P* -96.769749370 Ry :2P 002: 2P -94.082459814 Ry :3S 002: 3S -13.169929577 Ry :3PP002: 3P* -9.258879260 Ry :3P 002: 3P -8.889824615 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996930 0.000000 14883.111238 14889.108168 :RTO002: 2 39.172807 0.000000 34991.578440 35030.751247 :RTO003: 3 13.988343 0.000000 0.000000 13.988343 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7533298 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502287 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564264 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502212 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520462 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195193 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000138 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000088 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0000138 for atom 1 spin 1) 0.0000115 :BIG check (qbig,qrms,qtot) 0.462D-05 0.824D-05 0.115D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88349 DISTAN 0.0000092 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0000049 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.3052 Expected 0.2032 Next 0.4282 All 0.1402 :INFO : Bounds 0.400D+00 0.200D+00 0.234D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.305 PRED 0.203 NEXT 0.428 :INFO : DMIXM and Projections 0.200D+00 0.428D+00 :DIRP : |BROYD|= 0.719D-04 |PRATT|= 0.295D-04 ANGLE= 5.0 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.565D-04 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502265 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520451 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195146 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.142 0.000 0.000 -158.142 partial forces :FOR003: 3.ATOM 14.371 0.000 0.000 -14.371 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 -158.142 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.371 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 -158.142000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.371000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE929:929. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34119E+00 :EFG001: EFG = 0.59470 *10**21 V / m**2 V20 TOT/SRF= 0.51503 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29735 0.00000 0.00000 -0.29735 0.00000 0.00000 0.00000 -0.29735 0.00000 0.00000 -0.29735 0.00000 0.00000 0.00000 0.59470 0.00000 0.00000 0.59470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58291 *10**21 V / m**2 V20 TOT/SRF= -3.96892 0.00491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29146 0.00000 0.00000 2.29146 0.00000 0.00000 0.00000 2.29146 0.00000 0.00000 2.29146 0.00000 0.00000 0.00000 -4.58291 0.00000 0.00000 -4.58291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10515 *10**21 V / m**2 V20 TOT/SRF= -0.09106 -0.00417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 -0.10515 0.00000 0.00000 -0.10515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.594 0.000 0.000 -719.594 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.364 0.000 0.000 -14.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397143E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397143E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039303E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039303E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550416E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550416E-02 :DEN : DENSITY INTEGRALS = -5974.715437 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54356 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07727 0.54356 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535742 -3.5535742 -3.5455915 -3.5455915 -3.5449343 :EIG00006: -3.5431258 -2.9726776 -2.9723099 -2.1769477 -2.1768951 :EIG00011: -2.1763528 -2.1761980 -2.1755093 -2.1755093 -2.1753773 :EIG00016: -2.1753773 -2.1744161 -2.1743786 -0.4964964 -0.3967614 :EIG00021: -0.0046235 0.0907499 0.1367596 0.1367596 0.1717963 :EIG00026: 0.2333286 0.2333286 0.2723677 0.2910150 0.3463061 :EIG00031: 0.3551562 0.3551562 0.3933990 0.4767399 0.5775112 :EIG00036: 0.5775112 0.6146545 0.7283404 0.7624039 0.8250911 :EIG00041: 0.8250911 0.8255235 0.9271802 1.0986143 1.1368194 :EIG00046: 1.1368194 1.1625169 1.2072491 1.2199228 1.2199228 :EIG00051: 1.3344851 1.3740308 1.5009718 1.5087064 1.5087064 :EIG00056: 1.6340029 1.6340029 1.6404433 1.7077309 1.7077309 :EIG00061: 1.7564720 1.7737505 1.8148854 1.9707996 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123573 0.178059 2.00000000 :BAN00025: 25 0.139653 0.205797 2.00000000 :BAN00026: 26 0.180665 0.244012 2.00000000 :BAN00027: 27 0.207709 0.248930 2.00000000 :BAN00028: 28 0.214682 0.295116 2.00000000 :BAN00029: 29 0.221578 0.314392 2.00000000 :BAN00030: 30 0.230955 0.346307 1.95286573 :BAN00031: 31 0.284935 0.364901 1.89495568 :BAN00032: 32 0.285086 0.368943 1.86474665 :BAN00033: 33 0.320477 0.459346 0.17725733 :BAN00034: 34 0.321247 0.484264 0.11017460 :BAN00035: 35 0.401766 0.577511 0.00000000 :BAN00036: 36 0.401807 0.577652 0.00000000 :BAN00037: 37 0.614654 0.793141 0.00000000 :BAN00038: 38 0.627070 0.815943 0.00000000 :BAN00039: 39 0.690933 0.862654 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43201 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.151037 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4825 6.2172 0.0303 2.1464 4.3361 0.0000 1.3304 1.2460 1.2291 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0966 0.4161 0.1357 6.1460 0.2683 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.619067 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2006 1.619910.0197 0.0102 0.5598 1.0601 0.0000 2.0049 2.0053 2.0030 4.0064 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0931 0.1257 1.6083 0.1385 0.0580 0.2454 0.0100 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.613213 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619510 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1897 0.3393 0.0726 0.0143 0.1392 0.2001 0.0000 0.0201 0.0217 0.0074 0.0235 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1719 0.1204 0.3119 0.1617 0.0647 0.1876 0.0124 0.1844 :VZZ003: EFG INSIDE SPHERE 3 = -0.128013 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.540408396 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.8268912258 = 26.109553199 sum_i Sigma_oo(i)*n(i)/2= 81.5147539218 *n/2= 81.5456874316 :EORB -0.693650309024 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446414337 Ry :2S 001: 2S -59.373031070 Ry :2PP001: 2P* -51.074994213 Ry :2P 001: 2P -50.157592652 Ry :3S 001: 3S -6.041415103 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.354 0.000 0.000 561.354 :1S 002: 1S -860.281049769 Ry :2S 002: 2S -108.413149808 Ry :2PP002: 2P* -96.769741825 Ry :2P 002: 2P -94.082452304 Ry :3S 002: 3S -13.169926616 Ry :3PP002: 3P* -9.258876341 Ry :3P 002: 3P -8.889821780 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996924 0.000000 14883.111264 14889.108188 :RTO002: 2 39.172815 0.000000 34991.578309 35030.751124 :RTO003: 3 13.988324 0.000000 0.000000 13.988324 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7533290 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502290 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520460 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502265 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520451 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195146 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000014 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000047 for atom 3 spin 1) 0.0000036 :BIG check (qbig,qrms,qtot) 0.158D-05 0.274D-05 0.357D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88351 DISTAN 0.0000037 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.3535 Expected 0.4282 Next 0.6984 All 0.3228 :INFO : Bounds 0.400D+00 0.200D+00 0.143D+00 0.143D+00 :DIRM : MEMORY 8/8 RESCALE 3.441 RED 0.353 PRED 0.428 NEXT 0.698 :INFO : DMIXM and Projections 0.143D+00 0.698D+00 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.758D-05 ANGLE= 5.2 DEGREES :DIRB : |BROYD|= 0.427D-04 |PRATT|= 0.127D-04 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.143 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564282 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502282 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195127 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.240 0.000 0.000 -158.240 partial forces :FOR003: 3.ATOM 14.364 0.000 0.000 -14.364 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 -158.240 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.364 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 -158.240000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.364000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE930:930. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34119E+00 :EFG001: EFG = 0.59461 *10**21 V / m**2 V20 TOT/SRF= 0.51494 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29730 0.00000 0.00000 -0.29730 0.00000 0.00000 0.00000 -0.29730 0.00000 0.00000 -0.29730 0.00000 0.00000 0.00000 0.59461 0.00000 0.00000 0.59461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58329 *10**21 V / m**2 V20 TOT/SRF= -3.96925 0.00491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29165 0.00000 0.00000 2.29165 0.00000 0.00000 0.00000 2.29165 0.00000 0.00000 2.29165 0.00000 0.00000 0.00000 -4.58329 0.00000 0.00000 -4.58329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10515 *10**21 V / m**2 V20 TOT/SRF= -0.09106 -0.00417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 -0.10515 0.00000 0.00000 -0.10515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.693 0.000 0.000 -719.693 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.362 0.000 0.000 -14.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397117E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397117E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550444E-02 :DEN : DENSITY INTEGRALS = -5974.715472 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54356 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07727 0.54356 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535741 -3.5535741 -3.5455914 -3.5455914 -3.5449348 :EIG00006: -3.5431263 -2.9726770 -2.9723094 -2.1769474 -2.1768948 :EIG00011: -2.1763525 -2.1761977 -2.1755086 -2.1755086 -2.1753767 :EIG00016: -2.1753767 -2.1744154 -2.1743779 -0.4964966 -0.3967616 :EIG00021: -0.0046231 0.0907502 0.1367593 0.1367593 0.1717967 :EIG00026: 0.2333284 0.2333284 0.2723676 0.2910146 0.3463063 :EIG00031: 0.3551560 0.3551560 0.3933992 0.4767405 0.5775109 :EIG00036: 0.5775109 0.6146543 0.7283403 0.7624035 0.8250914 :EIG00041: 0.8250914 0.8255229 0.9271803 1.0986146 1.1368191 :EIG00046: 1.1368191 1.1625166 1.2072495 1.2199227 1.2199227 :EIG00051: 1.3344849 1.3740304 1.5009721 1.5087068 1.5087068 :EIG00056: 1.6340030 1.6340030 1.6404432 1.7077308 1.7077308 :EIG00061: 1.7564717 1.7737502 1.8148856 1.9707999 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123573 0.178059 2.00000000 :BAN00025: 25 0.139652 0.205797 2.00000000 :BAN00026: 26 0.180665 0.244012 2.00000000 :BAN00027: 27 0.207709 0.248930 2.00000000 :BAN00028: 28 0.214682 0.295115 2.00000000 :BAN00029: 29 0.221578 0.314392 2.00000000 :BAN00030: 30 0.230955 0.346307 1.95286606 :BAN00031: 31 0.284935 0.364901 1.89495356 :BAN00032: 32 0.285086 0.368943 1.86474684 :BAN00033: 33 0.320476 0.459346 0.17725906 :BAN00034: 34 0.321247 0.484264 0.11017447 :BAN00035: 35 0.401766 0.577511 0.00000000 :BAN00036: 36 0.401807 0.577652 0.00000000 :BAN00037: 37 0.614654 0.793141 0.00000000 :BAN00038: 38 0.627070 0.815943 0.00000000 :BAN00039: 39 0.690933 0.862654 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155839 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4822 6.2224 0.0303 2.1457 4.3364 0.0000 1.3411 1.2447 1.2201 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1512 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.046274 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850761 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618110.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2445 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604283 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618407 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0724 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1864 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129274 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551275676 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446414399 Ry :2S 001: 2S -59.373031692 Ry :2PP001: 2P* -51.074994784 Ry :2P 001: 2P -50.157593228 Ry :3S 001: 3S -6.041415208 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.418 0.000 0.000 561.418 :1S 002: 1S -860.281048345 Ry :2S 002: 2S -108.413148540 Ry :2PP002: 2P* -96.769740521 Ry :2P 002: 2P -94.082451004 Ry :3S 002: 3S -13.169926062 Ry :3PP002: 3P* -9.258875796 Ry :3P 002: 3P -8.889821250 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996392 0.000000 14883.111267 14889.107659 :RTO002: 2 39.156715 0.000000 34991.578286 35030.735001 :RTO003: 3 13.988187 0.000000 0.000000 13.988187 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499272 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550313 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500475 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184072 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564282 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502282 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195127 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040007 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017981 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010343 :DIS : CHARGE DISTANCE ( 0.0040007 for atom 1 spin 1) 0.0022777 :BIG check (qbig,qrms,qtot) 0.133D-02 0.184D-02 0.228D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88352 DISTAN 0.0007091 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009773 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 498.8123 Expected 0.6984 Next 0.0050 All 556.5191 :INFO : Bounds 0.716D-01 0.200D+00 0.200D+02 0.716D-01 :DIRM : MEMORY 8/8 RESCALE 3.432 RED 498.812 PRED 0.698 NEXT 0.005 :INFO : DMIXM and Projections 0.716D-01 0.500D-02 :DIRP : |BROYD|= 0.674D-04 |PRATT|= 0.722D-03 ANGLE= 98.5 DEGREES :DIRB : |BROYD|= 0.169D-03 |PRATT|= 0.352D-02 ANGLE= 122.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502187 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520491 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195177 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304619 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.275 0.000 0.000 -158.275 partial forces :FOR003: 3.ATOM 14.362 0.000 0.000 -14.362 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 -158.275 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.362 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 -158.275000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.362000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE931:931. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34119E+00 :EFG001: EFG = 0.59652 *10**21 V / m**2 V20 TOT/SRF= 0.51660 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29826 0.00000 0.00000 -0.29826 0.00000 0.00000 0.00000 -0.29826 0.00000 0.00000 -0.29826 0.00000 0.00000 0.00000 0.59652 0.00000 0.00000 0.59652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.58220 *10**21 V / m**2 V20 TOT/SRF= -3.96830 0.00492 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29110 0.00000 0.00000 2.29110 0.00000 0.00000 0.00000 2.29110 0.00000 0.00000 2.29110 0.00000 0.00000 0.00000 -4.58220 0.00000 0.00000 -4.58220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10514 *10**21 V / m**2 V20 TOT/SRF= -0.09106 -0.00417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 -0.10514 0.00000 0.00000 -0.10514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.422 0.000 0.000 -719.422 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.366 0.000 0.000 -14.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039312E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039312E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550372E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550372E-02 :DEN : DENSITY INTEGRALS = -5974.715359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54356 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07727 0.54356 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535742 -3.5535742 -3.5455914 -3.5455914 -3.5449398 :EIG00006: -3.5431313 -2.9726797 -2.9723121 -2.1769472 -2.1768946 :EIG00011: -2.1763523 -2.1761975 -2.1755093 -2.1755093 -2.1753774 :EIG00016: -2.1753774 -2.1744164 -2.1743789 -0.4964961 -0.3967607 :EIG00021: -0.0046245 0.0907495 0.1367580 0.1367580 0.1717962 :EIG00026: 0.2333279 0.2333279 0.2723648 0.2910115 0.3463064 :EIG00031: 0.3551545 0.3551545 0.3933994 0.4767395 0.5775109 :EIG00036: 0.5775109 0.6146547 0.7283407 0.7624033 0.8250909 :EIG00041: 0.8250909 0.8255235 0.9271801 1.0986146 1.1368197 :EIG00046: 1.1368197 1.1625170 1.2072489 1.2199233 1.2199233 :EIG00051: 1.3344859 1.3740314 1.5009717 1.5087063 1.5087063 :EIG00056: 1.6340030 1.6340030 1.6404422 1.7077304 1.7077304 :EIG00061: 1.7564720 1.7737497 1.8148856 1.9707998 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123572 0.178060 2.00000000 :BAN00025: 25 0.139652 0.205795 2.00000000 :BAN00026: 26 0.180665 0.244011 2.00000000 :BAN00027: 27 0.207709 0.248929 2.00000000 :BAN00028: 28 0.214680 0.295112 2.00000000 :BAN00029: 29 0.221577 0.314390 2.00000000 :BAN00030: 30 0.230954 0.346307 1.95286807 :BAN00031: 31 0.284933 0.364900 1.89494431 :BAN00032: 32 0.285084 0.368941 1.86474830 :BAN00033: 33 0.320474 0.459345 0.17726486 :BAN00034: 34 0.321244 0.484263 0.11017447 :BAN00035: 35 0.401765 0.577511 0.00000000 :BAN00036: 36 0.401806 0.577652 0.00000000 :BAN00037: 37 0.614655 0.793141 0.00000000 :BAN00038: 38 0.627071 0.815944 0.00000000 :BAN00039: 39 0.690932 0.862654 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155855 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4822 6.2224 0.0303 2.1457 4.3365 0.0000 1.3411 1.2447 1.2201 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1512 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.044843 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850753 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618010.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2444 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604569 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618405 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0724 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1864 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129276 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551338834 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446412406 Ry :2S 001: 2S -59.373029443 Ry :2PP001: 2P* -51.074992477 Ry :2P 001: 2P -50.157590927 Ry :3S 001: 3S -6.041416776 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.241 0.000 0.000 561.241 :1S 002: 1S -860.281053148 Ry :2S 002: 2S -108.413152503 Ry :2PP002: 2P* -96.769744678 Ry :2P 002: 2P -94.082455136 Ry :3S 002: 3S -13.169926582 Ry :3PP002: 3P* -9.258876289 Ry :3P 002: 3P -8.889821678 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996415 0.000000 14883.111209 14889.107624 :RTO002: 2 39.156677 0.000000 34991.578387 35030.735064 :RTO003: 3 13.988209 0.000000 0.000000 13.988209 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499154 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550472 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184048 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502187 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520491 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195177 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040196 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010413 :DIS : CHARGE DISTANCE ( 0.0040196 for atom 1 spin 1) 0.0022904 :BIG check (qbig,qrms,qtot) 0.134D-02 0.185D-02 0.229D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88350 DISTAN 0.0007109 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009810 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 1.0032 Expected 0.0050 Next 0.0031 All 1.0037 :INFO : Bounds 0.713D-01 0.200D+00 0.318D+02 0.713D-01 :DIRM : MEMORY 8/8 RESCALE 3.417 RED 1.003 PRED 0.005 NEXT 0.003 :INFO : DMIXM and Projections 0.713D-01 0.314D-02 :DIRP : |BROYD|= 0.949D-04 |PRATT|= 0.718D-03 ANGLE= 103.8 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.352D-02 ANGLE= 110.8 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564326 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502233 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520496 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195108 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304623 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.181 0.000 0.000 -158.181 partial forces :FOR003: 3.ATOM 14.366 0.000 0.000 -14.366 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 -158.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.366 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 -158.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.366000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE932:932. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34119E+00 :EFG001: EFG = 0.59684 *10**21 V / m**2 V20 TOT/SRF= 0.51688 -0.01088 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29842 0.00000 0.00000 -0.29842 0.00000 0.00000 0.00000 -0.29842 0.00000 0.00000 -0.29842 0.00000 0.00000 0.00000 0.59684 0.00000 0.00000 0.59684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58370 *10**21 V / m**2 V20 TOT/SRF= -3.96960 0.00490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29185 0.00000 0.00000 2.29185 0.00000 0.00000 0.00000 2.29185 0.00000 0.00000 2.29185 0.00000 0.00000 0.00000 -4.58370 0.00000 0.00000 -4.58370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10513 *10**21 V / m**2 V20 TOT/SRF= -0.09105 -0.00417 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 0.05257 0.00000 0.00000 0.05257 0.00000 0.00000 0.00000 -0.10513 0.00000 0.00000 -0.10513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.861 0.000 0.000 -719.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.355 0.000 0.000 -14.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397079E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397079E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039279E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039279E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550462E-02 :DEN : DENSITY INTEGRALS = -5974.715683 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54356 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07727 0.54356 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535727 -3.5535727 -3.5455899 -3.5455899 -3.5449446 :EIG00006: -3.5431362 -2.9726762 -2.9723085 -2.1769443 -2.1768916 :EIG00011: -2.1763493 -2.1761945 -2.1755051 -2.1755051 -2.1753731 :EIG00016: -2.1753731 -2.1744117 -2.1743742 -0.4964972 -0.3967616 :EIG00021: -0.0046225 0.0907509 0.1367556 0.1367556 0.1717979 :EIG00026: 0.2333261 0.2333261 0.2723627 0.2910077 0.3463084 :EIG00031: 0.3551527 0.3551527 0.3934016 0.4767421 0.5775098 :EIG00036: 0.5775098 0.6146541 0.7283403 0.7624011 0.8250927 :EIG00041: 0.8250927 0.8255201 0.9271803 1.0986167 1.1368185 :EIG00046: 1.1368185 1.1625163 1.2072510 1.2199229 1.2199229 :EIG00051: 1.3344855 1.3740294 1.5009732 1.5087084 1.5087084 :EIG00056: 1.6340036 1.6340036 1.6404404 1.7077297 1.7077297 :EIG00061: 1.7564703 1.7737473 1.8148868 1.9708017 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123573 0.178058 2.00000000 :BAN00025: 25 0.139650 0.205795 2.00000000 :BAN00026: 26 0.180664 0.244009 2.00000000 :BAN00027: 27 0.207709 0.248929 2.00000000 :BAN00028: 28 0.214678 0.295109 2.00000000 :BAN00029: 29 0.221578 0.314388 2.00000000 :BAN00030: 30 0.230955 0.346309 1.95287138 :BAN00031: 31 0.284931 0.364898 1.89492656 :BAN00032: 32 0.285083 0.368939 1.86475031 :BAN00033: 33 0.320471 0.459345 0.17727751 :BAN00034: 34 0.321242 0.484265 0.11017423 :BAN00035: 35 0.401764 0.577510 0.00000000 :BAN00036: 36 0.401805 0.577651 0.00000000 :BAN00037: 37 0.614654 0.793141 0.00000000 :BAN00038: 38 0.627071 0.815943 0.00000000 :BAN00039: 39 0.690932 0.862653 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4822 6.2224 0.0303 2.1457 4.3365 0.0000 1.3411 1.2447 1.2201 2.4165 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1512 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.042911 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850751 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618010.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2444 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604111 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618403 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0724 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1864 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129273 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551275347 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446410100 Ry :2S 001: 2S -59.373029776 Ry :2PP001: 2P* -51.074992522 Ry :2P 001: 2P -50.157590997 Ry :3S 001: 3S -6.041417377 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.524 0.000 0.000 561.524 :1S 002: 1S -860.281042765 Ry :2S 002: 2S -108.413143497 Ry :2PP002: 2P* -96.769735384 Ry :2P 002: 2P -94.082445880 Ry :3S 002: 3S -13.169922414 Ry :3PP002: 3P* -9.258872174 Ry :3P 002: 3P -8.889817660 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996424 0.000000 14883.111173 14889.107596 :RTO002: 2 39.156681 0.000000 34991.578238 35030.734919 :RTO003: 3 13.988183 0.000000 0.000000 13.988183 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499103 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550543 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500376 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184026 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564326 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502233 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520496 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195108 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0040197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0018100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010371 :DIS : CHARGE DISTANCE ( 0.0040197 for atom 1 spin 1) 0.0022889 :BIG check (qbig,qrms,qtot) 0.134D-02 0.185D-02 0.229D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88352 DISTAN 0.0007132 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009838 :REDuction and DMIX in Broyd: 1.0954 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 1.0031 Expected 0.0031 Next 0.0049 All 1.0029 :INFO : Bounds 0.711D-01 0.200D+00 0.205D+02 0.711D-01 :DIRM : MEMORY 8/8 RESCALE 3.405 RED 1.003 PRED 0.003 NEXT 0.005 :INFO : DMIXM and Projections 0.711D-01 0.487D-02 :DIRP : |BROYD|= 0.214D-03 |PRATT|= 0.715D-03 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.352D-02 ANGLE= 35.0 DEGREES MSEC1 MIXING SCHEME WITH 0.071 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502569 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520292 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195112 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304625 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.337 0.000 0.000 -158.337 partial forces :FOR003: 3.ATOM 14.355 0.000 0.000 -14.355 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 -158.337 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.355 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 -158.337000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.355000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE933:933. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34122E+00 :EFG001: EFG = 0.58918 *10**21 V / m**2 V20 TOT/SRF= 0.51025 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29459 0.00000 0.00000 -0.29459 0.00000 0.00000 0.00000 -0.29459 0.00000 0.00000 -0.29459 0.00000 0.00000 0.00000 0.58918 0.00000 0.00000 0.58918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58336 *10**21 V / m**2 V20 TOT/SRF= -3.96930 0.00491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29168 0.00000 0.00000 2.29168 0.00000 0.00000 0.00000 2.29168 0.00000 0.00000 2.29168 0.00000 0.00000 0.00000 -4.58336 0.00000 0.00000 -4.58336 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51568E+00 :EFG003: EFG = -0.10520 *10**21 V / m**2 V20 TOT/SRF= -0.09111 -0.00420 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05260 0.00000 0.00000 0.05260 0.00000 0.00000 0.00000 0.05260 0.00000 0.00000 0.05260 0.00000 0.00000 0.00000 -0.10520 0.00000 0.00000 -0.10520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.309 0.000 0.000 -719.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.383 0.000 0.000 -14.383 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550566E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550566E-02 :DEN : DENSITY INTEGRALS = -5974.715143 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54353 -0.60518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07724 0.54353 -0.46629 v5,v5c,v5x -1.37219 -0.60518 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535747 -3.5535747 -3.5455921 -3.5455921 -3.5449030 :EIG00006: -3.5430945 -2.9726844 -2.9723168 -2.1769538 -2.1769012 :EIG00011: -2.1763590 -2.1762042 -2.1755149 -2.1755149 -2.1753830 :EIG00016: -2.1753830 -2.1744216 -2.1743842 -0.4964916 -0.3967601 :EIG00021: -0.0046213 0.0907553 0.1367743 0.1367743 0.1718001 :EIG00026: 0.2333379 0.2333379 0.2723844 0.2910384 0.3463060 :EIG00031: 0.3551689 0.3551689 0.3933968 0.4767371 0.5775137 :EIG00036: 0.5775137 0.6146561 0.7283437 0.7624105 0.8250888 :EIG00041: 0.8250888 0.8255302 0.9271800 1.0986044 1.1368204 :EIG00046: 1.1368204 1.1625164 1.2072453 1.2199210 1.2199210 :EIG00051: 1.3344808 1.3740335 1.5009714 1.5087024 1.5087024 :EIG00056: 1.6340002 1.6340002 1.6404572 1.7077359 1.7077359 :EIG00061: 1.7564740 1.7737602 1.8148823 1.9707920 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123578 0.178062 2.00000000 :BAN00025: 25 0.139661 0.205806 2.00000000 :BAN00026: 26 0.180673 0.244024 2.00000000 :BAN00027: 27 0.207714 0.248939 2.00000000 :BAN00028: 28 0.214697 0.295138 2.00000000 :BAN00029: 29 0.221587 0.314408 2.00000000 :BAN00030: 30 0.230961 0.346307 1.95285392 :BAN00031: 31 0.284952 0.364914 1.89501678 :BAN00032: 32 0.285099 0.368956 1.86473157 :BAN00033: 33 0.320495 0.459351 0.17721957 :BAN00034: 34 0.321266 0.484263 0.11017817 :BAN00035: 35 0.401775 0.577514 0.00000000 :BAN00036: 36 0.401816 0.577655 0.00000000 :BAN00037: 37 0.614656 0.793140 0.00000000 :BAN00038: 38 0.627067 0.815946 0.00000000 :BAN00039: 39 0.690934 0.862658 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :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: 0.4131 6.4822 6.2223 0.0303 2.1457 4.3364 0.0000 1.3410 1.2448 1.2202 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1511 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.055973 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618110.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5245 9.9616 -2.1757 0.0002 -2.4541 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2445 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604291 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618432 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0725 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1865 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129277 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551074513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446433753 Ry :2S 001: 2S -59.373044792 Ry :2PP001: 2P* -51.075008995 Ry :2P 001: 2P -50.157607334 Ry :3S 001: 3S -6.041406158 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.186 0.000 0.000 561.186 :1S 002: 1S -860.281055832 Ry :2S 002: 2S -108.413155249 Ry :2PP002: 2P* -96.769747307 Ry :2P 002: 2P -94.082457780 Ry :3S 002: 3S -13.169932698 Ry :3PP002: 3P* -9.258882406 Ry :3P 002: 3P -8.889827852 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996219 0.000000 14883.111725 14889.107944 :RTO002: 2 39.156782 0.000000 34991.578307 35030.735089 :RTO003: 3 13.988214 0.000000 0.000000 13.988214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7500031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500859 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184325 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502569 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520292 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195112 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0038940 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017493 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010092 :DIS : CHARGE DISTANCE ( 0.0038940 for atom 1 spin 1) 0.0022175 :BIG check (qbig,qrms,qtot) 0.130D-02 0.179D-02 0.222D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88354 DISTAN 0.0006908 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009511 :REDuction and DMIX in Broyd: 1.0956 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.9676 Expected 0.0049 Next 0.0041 All 0.9668 :INFO : Bounds 0.736D-01 0.200D+00 0.242D+02 0.736D-01 :DIRM : MEMORY 8/8 RESCALE 3.418 RED 0.968 PRED 0.005 NEXT 0.004 :INFO : DMIXM and Projections 0.736D-01 0.413D-02 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.719D-03 ANGLE= 151.4 DEGREES :DIRB : |BROYD|= 0.691D-03 |PRATT|= 0.352D-02 ANGLE= 144.3 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564227 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502334 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520418 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195134 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304596 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.123 0.000 0.000 -158.123 partial forces :FOR003: 3.ATOM 14.383 0.000 0.000 -14.383 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 -158.123 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.383 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 -158.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.383000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE934:934. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34120E+00 :EFG001: EFG = 0.59382 *10**21 V / m**2 V20 TOT/SRF= 0.51426 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29691 0.00000 0.00000 -0.29691 0.00000 0.00000 0.00000 -0.29691 0.00000 0.00000 -0.29691 0.00000 0.00000 0.00000 0.59382 0.00000 0.00000 0.59382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58337 *10**21 V / m**2 V20 TOT/SRF= -3.96932 0.00490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29169 0.00000 0.00000 2.29169 0.00000 0.00000 0.00000 2.29169 0.00000 0.00000 2.29169 0.00000 0.00000 0.00000 -4.58337 0.00000 0.00000 -4.58337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10516 *10**21 V / m**2 V20 TOT/SRF= -0.09107 -0.00418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05258 0.00000 0.00000 0.05258 0.00000 0.00000 0.00000 0.05258 0.00000 0.00000 0.05258 0.00000 0.00000 0.00000 -0.10516 0.00000 0.00000 -0.10516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.729 0.000 0.000 -719.729 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.360 0.000 0.000 -14.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397164E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397164E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550452E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550452E-02 :DEN : DENSITY INTEGRALS = -5974.715412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54356 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07726 0.54356 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535749 -3.5535749 -3.5455922 -3.5455922 -3.5449294 :EIG00006: -3.5431209 -2.9726759 -2.9723083 -2.1769489 -2.1768963 :EIG00011: -2.1763540 -2.1761992 -2.1755100 -2.1755100 -2.1753781 :EIG00016: -2.1753781 -2.1744167 -2.1743793 -0.4964966 -0.3967619 :EIG00021: -0.0046227 0.0907500 0.1367610 0.1367610 0.1717959 :EIG00026: 0.2333292 0.2333292 0.2723705 0.2910183 0.3463053 :EIG00031: 0.3551577 0.3551577 0.3933978 0.4767402 0.5775113 :EIG00036: 0.5775113 0.6146544 0.7283400 0.7624048 0.8250911 :EIG00041: 0.8250911 0.8255240 0.9271803 1.0986141 1.1368192 :EIG00046: 1.1368192 1.1625172 1.2072495 1.2199224 1.2199224 :EIG00051: 1.3344843 1.3740304 1.5009718 1.5087063 1.5087063 :EIG00056: 1.6340027 1.6340027 1.6404443 1.7077313 1.7077313 :EIG00061: 1.7564725 1.7737513 1.8148851 1.9707995 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123573 0.178059 2.00000000 :BAN00025: 25 0.139653 0.205798 2.00000000 :BAN00026: 26 0.180666 0.244013 2.00000000 :BAN00027: 27 0.207709 0.248931 2.00000000 :BAN00028: 28 0.214684 0.295119 2.00000000 :BAN00029: 29 0.221579 0.314395 2.00000000 :BAN00030: 30 0.230956 0.346306 1.95286498 :BAN00031: 31 0.284937 0.364903 1.89497440 :BAN00032: 32 0.285087 0.368944 1.86475043 :BAN00033: 33 0.320479 0.459347 0.17725344 :BAN00034: 34 0.321249 0.484264 0.11017633 :BAN00035: 35 0.401767 0.577511 0.00000000 :BAN00036: 36 0.401809 0.577653 0.00000000 :BAN00037: 37 0.614654 0.793141 0.00000000 :BAN00038: 38 0.627070 0.815943 0.00000000 :BAN00039: 39 0.690933 0.862654 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155827 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4822 6.2224 0.0303 2.1457 4.3364 0.0000 1.3411 1.2447 1.2201 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1512 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.048112 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850767 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618110.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2445 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604238 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0724 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1864 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129275 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551262865 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446415971 Ry :2S 001: 2S -59.373032740 Ry :2PP001: 2P* -51.074995926 Ry :2P 001: 2P -50.157594360 Ry :3S 001: 3S -6.041414037 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.434 0.000 0.000 561.434 :1S 002: 1S -860.281049788 Ry :2S 002: 2S -108.413149869 Ry :2PP002: 2P* -96.769741857 Ry :2P 002: 2P -94.082452339 Ry :3S 002: 3S -13.169927522 Ry :3PP002: 3P* -9.258877253 Ry :3P 002: 3P -8.889822709 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996375 0.000000 14883.111311 14889.107686 :RTO002: 2 39.156741 0.000000 34991.578284 35030.735025 :RTO003: 3 13.988179 0.000000 0.000000 13.988179 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500532 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184094 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564227 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502334 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520418 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017900 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010327 :DIS : CHARGE DISTANCE ( 0.0039880 for atom 1 spin 1) 0.0022702 :BIG check (qbig,qrms,qtot) 0.133D-02 0.183D-02 0.227D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88352 DISTAN 0.0007059 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009727 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 1.0223 Expected 0.0041 Next 0.0053 All 1.0227 :INFO : Bounds 0.719D-01 0.200D+00 0.190D+02 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 3.417 RED 1.022 PRED 0.004 NEXT 0.005 :INFO : DMIXM and Projections 0.719D-01 0.525D-02 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.718D-03 ANGLE= 123.6 DEGREES :DIRB : |BROYD|= 0.990D-04 |PRATT|= 0.352D-02 ANGLE= 111.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564251 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502324 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520419 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195132 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.295 0.000 0.000 -158.295 partial forces :FOR003: 3.ATOM 14.360 0.000 0.000 -14.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -158.295 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -158.295000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.360000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE935:935. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34120E+00 :EFG001: EFG = 0.59319 *10**21 V / m**2 V20 TOT/SRF= 0.51372 -0.01090 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29660 0.00000 0.00000 -0.29660 0.00000 0.00000 0.00000 -0.29660 0.00000 0.00000 -0.29660 0.00000 0.00000 0.00000 0.59319 0.00000 0.00000 0.59319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58333 *10**21 V / m**2 V20 TOT/SRF= -3.96928 0.00491 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29166 0.00000 0.00000 2.29166 0.00000 0.00000 0.00000 2.29166 0.00000 0.00000 2.29166 0.00000 0.00000 0.00000 -4.58333 0.00000 0.00000 -4.58333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51569E+00 :EFG003: EFG = -0.10515 *10**21 V / m**2 V20 TOT/SRF= -0.09106 -0.00418 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05258 0.00000 0.00000 0.05258 0.00000 0.00000 0.00000 0.05258 0.00000 0.00000 0.05258 0.00000 0.00000 0.00000 -0.10515 0.00000 0.00000 -0.10515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.685 0.000 0.000 -719.685 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.363 0.000 0.000 -14.363 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397128E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397128E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039301E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550439E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550439E-02 :DEN : DENSITY INTEGRALS = -5974.715322 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54356 -0.60520 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07726 0.54356 -0.46629 v5,v5c,v5x -1.37221 -0.60520 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535759 -3.5535759 -3.5455932 -3.5455932 -3.5449300 :EIG00006: -3.5431215 -2.9726761 -2.9723084 -2.1769491 -2.1768965 :EIG00011: -2.1763542 -2.1761994 -2.1755103 -2.1755103 -2.1753784 :EIG00016: -2.1753784 -2.1744171 -2.1743796 -0.4964967 -0.3967619 :EIG00021: -0.0046232 0.0907493 0.1367607 0.1367607 0.1717951 :EIG00026: 0.2333291 0.2333291 0.2723700 0.2910178 0.3463042 :EIG00031: 0.3551573 0.3551573 0.3933969 0.4767398 0.5775112 :EIG00036: 0.5775112 0.6146543 0.7283397 0.7624047 0.8250909 :EIG00041: 0.8250909 0.8255241 0.9271802 1.0986139 1.1368193 :EIG00046: 1.1368193 1.1625169 1.2072490 1.2199224 1.2199224 :EIG00051: 1.3344843 1.3740306 1.5009715 1.5087061 1.5087061 :EIG00056: 1.6340027 1.6340027 1.6404442 1.7077311 1.7077311 :EIG00061: 1.7564724 1.7737515 1.8148848 1.9707993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123572 0.178059 2.00000000 :BAN00025: 25 0.139653 0.205798 2.00000000 :BAN00026: 26 0.180665 0.244013 2.00000000 :BAN00027: 27 0.207709 0.248930 2.00000000 :BAN00028: 28 0.214683 0.295118 2.00000000 :BAN00029: 29 0.221578 0.314394 2.00000000 :BAN00030: 30 0.230955 0.346305 1.95286226 :BAN00031: 31 0.284936 0.364902 1.89497124 :BAN00032: 32 0.285086 0.368944 1.86474564 :BAN00033: 33 0.320479 0.459347 0.17724720 :BAN00034: 34 0.321249 0.484264 0.11017366 :BAN00035: 35 0.401767 0.577511 0.00000000 :BAN00036: 36 0.401808 0.577652 0.00000000 :BAN00037: 37 0.614654 0.793141 0.00000000 :BAN00038: 38 0.627070 0.815943 0.00000000 :BAN00039: 39 0.690933 0.862654 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155831 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4132 6.4822 6.2224 0.0303 2.1457 4.3364 0.0000 1.3411 1.2447 1.2201 2.4164 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1512 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.048241 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850766 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618110.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5244 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2445 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604302 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618409 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0724 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1864 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129275 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551290230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446419311 Ry :2S 001: 2S -59.373034908 Ry :2PP001: 2P* -51.074998259 Ry :2P 001: 2P -50.157596679 Ry :3S 001: 3S -6.041414924 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.411 0.000 0.000 561.411 :1S 002: 1S -860.281050081 Ry :2S 002: 2S -108.413150214 Ry :2PP002: 2P* -96.769742195 Ry :2P 002: 2P -94.082452679 Ry :3S 002: 3S -13.169927794 Ry :3PP002: 3P* -9.258877521 Ry :3P 002: 3P -8.889822973 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996376 0.000000 14883.111345 14889.107721 :RTO002: 2 39.156741 0.000000 34991.578288 35030.735029 :RTO003: 3 13.988180 0.000000 0.000000 13.988180 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499316 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1550232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184086 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564251 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502324 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520419 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195132 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039897 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017914 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010334 :DIS : CHARGE DISTANCE ( 0.0039897 for atom 1 spin 1) 0.0022715 :BIG check (qbig,qrms,qtot) 0.133D-02 0.183D-02 0.227D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88352 DISTAN 0.0007068 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009735 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.339D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 1.0010 Expected 0.0053 Next 0.0014 All 1.0009 :INFO : Bounds 0.719D-01 0.200D+00 0.712D+02 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 3.389 RED 1.001 PRED 0.005 NEXT 0.001 :INFO : DMIXM and Projections 0.719D-01 0.141D-02 :DIRP : |BROYD|= 0.109D-03 |PRATT|= 0.713D-03 ANGLE= 29.3 DEGREES :DIRB : |BROYD|= 0.525D-03 |PRATT|= 0.352D-02 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7564157 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520337 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195099 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304618 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.274 0.000 0.000 -158.274 partial forces :FOR003: 3.ATOM 14.363 0.000 0.000 -14.363 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 -158.274 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.363 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 -158.274000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.363000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE936:936. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34122E+00 :EFG001: EFG = 0.59038 *10**21 V / m**2 V20 TOT/SRF= 0.51129 -0.01089 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.29519 0.00000 0.00000 -0.29519 0.00000 0.00000 0.00000 -0.29519 0.00000 0.00000 -0.29519 0.00000 0.00000 0.00000 0.59038 0.00000 0.00000 0.59038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.58332 *10**21 V / m**2 V20 TOT/SRF= -3.96927 0.00490 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29166 0.00000 0.00000 2.29166 0.00000 0.00000 0.00000 2.29166 0.00000 0.00000 2.29166 0.00000 0.00000 0.00000 -4.58332 0.00000 0.00000 -4.58332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51568E+00 :EFG003: EFG = -0.10519 *10**21 V / m**2 V20 TOT/SRF= -0.09110 -0.00419 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05259 0.00000 0.00000 0.05259 0.00000 0.00000 0.00000 0.05259 0.00000 0.00000 0.05259 0.00000 0.00000 0.00000 -0.10519 0.00000 0.00000 -0.10519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 719.417 0.000 0.000 -719.417 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.379 0.000 0.000 -14.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4039376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550592E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6550592E-02 :DEN : DENSITY INTEGRALS = -5974.715350 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54353 -0.60518 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07725 0.54353 -0.46629 v5,v5c,v5x -1.37220 -0.60518 -0.76701 :VZERY:v0,v0c,v0x -0.68835 0.00000 -0.68835 v5,v5c,v5x -0.68835 0.00000 -0.68835 :VZERX:v0,v0c,v0x 0.00294 0.67849 -0.67555 v5,v5c,v5x 0.00294 0.67849 -0.67555 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535743 -3.5535743 -3.5455916 -3.5455916 -3.5449101 :EIG00006: -3.5431016 -2.9726840 -2.9723163 -2.1769518 -2.1768992 :EIG00011: -2.1763570 -2.1762022 -2.1755128 -2.1755128 -2.1753808 :EIG00016: -2.1753808 -2.1744194 -2.1743819 -0.4964921 -0.3967599 :EIG00021: -0.0046212 0.0907549 0.1367712 0.1367712 0.1717998 :EIG00026: 0.2333361 0.2333361 0.2723804 0.2910329 0.3463065 :EIG00031: 0.3551662 0.3551662 0.3933977 0.4767383 0.5775132 :EIG00036: 0.5775132 0.6146560 0.7283434 0.7624087 0.8250896 :EIG00041: 0.8250896 0.8255281 0.9271802 1.0986063 1.1368200 :EIG00046: 1.1368200 1.1625159 1.2072463 1.2199214 1.2199214 :EIG00051: 1.3344817 1.3740330 1.5009721 1.5087037 1.5087037 :EIG00056: 1.6340008 1.6340008 1.6404547 1.7077349 1.7077349 :EIG00061: 1.7564730 1.7737580 1.8148832 1.9707936 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123577 0.178062 2.00000000 :BAN00025: 25 0.139659 0.205804 2.00000000 :BAN00026: 26 0.180671 0.244022 2.00000000 :BAN00027: 27 0.207713 0.248937 2.00000000 :BAN00028: 28 0.214694 0.295133 2.00000000 :BAN00029: 29 0.221586 0.314404 2.00000000 :BAN00030: 30 0.230960 0.346307 1.95285695 :BAN00031: 31 0.284948 0.364911 1.89500100 :BAN00032: 32 0.285096 0.368953 1.86473464 :BAN00033: 33 0.320491 0.459350 0.17723011 :BAN00034: 34 0.321262 0.484264 0.11017730 :BAN00035: 35 0.401773 0.577513 0.00000000 :BAN00036: 36 0.401814 0.577654 0.00000000 :BAN00037: 37 0.614656 0.793140 0.00000000 :BAN00038: 38 0.627068 0.815946 0.00000000 :BAN00039: 39 0.690934 0.862658 0.00000000 Energy to separate low and high energystates: -0.05462 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83968 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4131 6.4822 6.2223 0.0303 2.1457 4.3364 0.0000 1.3411 1.2448 1.2202 2.4163 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0931 -0.4508 6.0664 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4158 0.1346 6.1511 0.2678 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.053723 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.850790 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618110.0198 0.0103 0.5592 1.0589 0.0000 2.0050 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: 1.1075 -0.4078 0.0116 -0.5245 9.9616 -2.1757 0.0002 -2.4540 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0927 0.1243 1.6065 0.1379 0.0582 0.2445 0.0101 0.2669 :VZZ002: EFG INSIDE SPHERE 2 = -4.604233 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618428 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1895 0.3385 0.0725 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9481 0.0274 -0.4239 0.0079 -0.4402 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: 0.1717 0.1198 0.3111 0.1605 0.0645 0.1865 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129276 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.551098222 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446422132 Ry :2S 001: 2S -59.373038264 Ry :2PP001: 2P* -51.075001730 Ry :2P 001: 2P -50.157600136 Ry :3S 001: 3S -6.041407985 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 561.259 0.000 0.000 561.259 :1S 002: 1S -860.281053973 Ry :2S 002: 2S -108.413153347 Ry :2PP002: 2P* -96.769745424 Ry :2P 002: 2P -94.082455894 Ry :3S 002: 3S -13.169930503 Ry :3PP002: 3P* -9.258880218 Ry :3P 002: 3P -8.889825661 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.996256 0.000000 14883.111527 14889.107783 :RTO002: 2 39.156750 0.000000 34991.578313 35030.735063 :RTO003: 3 13.988214 0.000000 0.000000 13.988214 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7499872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1549523 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8500760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6184278 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7564157 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1502485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8520337 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6195099 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0039182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0017623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0010126 :DIS : CHARGE DISTANCE ( 0.0039182 for atom 1 spin 1) 0.0022310 :BIG check (qbig,qrms,qtot) 0.131D-02 0.180D-02 0.223D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88354 DISTAN 0.0006950 :CHARG: CLM CHARGE TOTAL 3.07228 DISTAN 0.0009574 :REDuction and DMIX in Broyd: 1.0955 0.2000 :INFO : Dynamic rescale 0.336D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 0.9834 Expected 0.0014 Next 0.0047 All 0.9835 :INFO : Bounds 0.731D-01 0.200D+00 0.211D+02 0.731D-01 :DIRM : MEMORY 8/8 RESCALE 3.358 RED 0.983 PRED 0.001 NEXT 0.005 :INFO : DMIXM and Projections 0.731D-01 0.473D-02 :DIRP : |BROYD|= 0.105D-02 |PRATT|= 0.706D-03 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.512D-02 |PRATT|= 0.352D-02 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7563324 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1504053 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8519439 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194846 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 158.158 0.000 0.000 -158.158 partial forces :FOR003: 3.ATOM 14.379 0.000 0.000 -14.379 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 -158.158 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.379 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 -158.158000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.379000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE937:937. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34139E+00 :EFG001: EFG = 0.55578 *10**21 V / m**2 V20 TOT/SRF= 0.48132 -0.01085 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.27789 0.00000 0.00000 -0.27789 0.00000 0.00000 0.00000 -0.27789 0.00000 0.00000 -0.27789 0.00000 0.00000 0.00000 0.55578 0.00000 0.00000 0.55578 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.58310 *10**21 V / m**2 V20 TOT/SRF= -3.96908 0.00487 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29155 0.00000 0.00000 2.29155 0.00000 0.00000 0.00000 2.29155 0.00000 0.00000 2.29155 0.00000 0.00000 0.00000 -4.58310 0.00000 0.00000 -4.58310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51560E+00 :EFG003: EFG = -0.10553 *10**21 V / m**2 V20 TOT/SRF= -0.09139 -0.00434 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05276 0.00000 0.00000 0.05276 0.00000 0.00000 0.00000 0.05276 0.00000 0.00000 0.05276 0.00000 0.00000 0.00000 -0.10553 0.00000 0.00000 -0.10553 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 717.235 0.000 0.000 -717.235 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.519 0.000 0.000 -14.519 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398059E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398059E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040138E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040138E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6551903E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6551903E-02 :DEN : DENSITY INTEGRALS = -5974.714602 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54334 -0.60505 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07710 0.54334 -0.46624 v5,v5c,v5x -1.37210 -0.60505 -0.76705 :VZERY:v0,v0c,v0x -0.68834 0.00000 -0.68834 v5,v5c,v5x -0.68834 0.00000 -0.68834 :VZERX:v0,v0c,v0x 0.00293 0.67848 -0.67554 v5,v5c,v5x 0.00293 0.67848 -0.67554 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535771 -3.5535771 -3.5455952 -3.5455952 -3.5447093 :EIG00006: -3.5429007 -2.9727417 -2.9723741 -2.1769868 -2.1769342 :EIG00011: -2.1763925 -2.1762377 -2.1755456 -2.1755456 -2.1754136 :EIG00016: -2.1754136 -2.1744513 -2.1744138 -0.4964549 -0.3967452 :EIG00021: -0.0046061 0.0907924 0.1368668 0.1368668 0.1718241 :EIG00026: 0.2333990 0.2333990 0.2724840 0.2911802 0.3463063 :EIG00031: 0.3552482 0.3552482 0.3933836 0.4767210 0.5775322 :EIG00036: 0.5775322 0.6146693 0.7283684 0.7624495 0.8250749 :EIG00041: 0.8250749 0.8255698 0.9271806 1.0985394 1.1368275 :EIG00046: 1.1368275 1.1625092 1.2072208 1.2199112 1.2199112 :EIG00051: 1.3344567 1.3740546 1.5009725 1.5086793 1.5086793 :EIG00056: 1.6339838 1.6339838 1.6405491 1.7077683 1.7077683 :EIG00061: 1.7564824 1.7738211 1.8148645 1.9707430 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123615 0.178084 2.00000000 :BAN00025: 25 0.139713 0.205863 2.00000000 :BAN00026: 26 0.180721 0.244100 2.00000000 :BAN00027: 27 0.207745 0.248994 2.00000000 :BAN00028: 28 0.214789 0.295273 2.00000000 :BAN00029: 29 0.221646 0.314504 2.00000000 :BAN00030: 30 0.231001 0.346307 1.95278371 :BAN00031: 31 0.285055 0.364994 1.89539471 :BAN00032: 32 0.285180 0.369037 1.86463309 :BAN00033: 33 0.320612 0.459384 0.17699127 :BAN00034: 34 0.321381 0.484261 0.11019723 :BAN00035: 35 0.401829 0.577532 0.00000000 :BAN00036: 36 0.401870 0.577673 0.00000000 :BAN00037: 37 0.614669 0.793136 0.00000000 :BAN00038: 38 0.627045 0.815965 0.00000000 :BAN00039: 39 0.690944 0.862690 0.00000000 Energy to separate low and high energystates: -0.05461 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83972 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43160 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.155128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4131 6.4821 6.2218 0.0303 2.1457 4.3364 0.0000 1.3406 1.2453 1.2206 2.4154 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0930 -0.4508 6.0663 -3.5075 0.0712 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3201 0.0968 0.4157 0.1346 6.1507 0.2679 0.0243 0.1882 :VZZ001: EFG INSIDE SPHERE 1 = 0.114592 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851015 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618310.0198 0.0103 0.5593 1.0591 0.0000 2.0050 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: 1.1076 -0.4078 0.0116 -0.5246 9.9616 -2.1757 0.0002 -2.4545 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0926 0.1244 1.6068 0.1379 0.0582 0.2446 0.0101 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.603779 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618594 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1896 0.3386 0.0725 0.0143 0.1392 0.1994 0.0000 0.0201 0.0216 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9482 0.0274 -0.4239 0.0079 -0.4401 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: 0.1718 0.1199 0.3112 0.1605 0.0645 0.1865 0.0124 0.1835 :VZZ003: EFG INSIDE SPHERE 3 = -0.129289 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.549669040 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446463378 Ry :2S 001: 2S -59.373080541 Ry :2PP001: 2P* -51.075045621 Ry :2P 001: 2P -50.157643850 Ry :3S 001: 3S -6.041350142 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 560.018 0.000 0.000 560.018 :1S 002: 1S -860.281101526 Ry :2S 002: 2S -108.413193423 Ry :2PP002: 2P* -96.769786428 Ry :2P 002: 2P -94.082496771 Ry :3S 002: 3S -13.169966035 Ry :3PP002: 3P* -9.258915586 Ry :3P 002: 3P -8.889860921 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.995166 0.000000 14883.113334 14889.108500 :RTO002: 2 39.157005 0.000000 34991.578585 35030.735590 :RTO003: 3 13.988440 0.000000 0.000000 13.988440 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7504678 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1543202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8503018 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6185938 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7563324 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1504053 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8519439 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194846 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0032598 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0014795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008344 :DIS : CHARGE DISTANCE ( 0.0032598 for atom 1 spin 1) 0.0018579 :BIG check (qbig,qrms,qtot) 0.109D-02 0.150D-02 0.186D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88373 DISTAN 0.0005816 :CHARG: CLM CHARGE TOTAL 3.07230 DISTAN 0.0007979 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.358D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.8351 Expected 0.0047 Next 0.0097 All 0.8335 :INFO : Bounds 0.877D-01 0.200D+00 0.103D+02 0.877D-01 :DIRM : MEMORY 8/8 RESCALE 3.581 RED 0.835 PRED 0.005 NEXT 0.010 :INFO : DMIXM and Projections 0.877D-01 0.966D-02 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.756D-03 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.511D-02 |PRATT|= 0.353D-02 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7562518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1505600 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8518526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194615 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 157.217 0.000 0.000 -157.217 partial forces :FOR003: 3.ATOM 14.519 0.000 0.000 -14.519 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -157.217 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.519 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -157.217000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.519000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE938:938. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34156E+00 :EFG001: EFG = 0.52150 *10**21 V / m**2 V20 TOT/SRF= 0.45164 -0.01082 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26075 0.00000 0.00000 -0.26075 0.00000 0.00000 0.00000 -0.26075 0.00000 0.00000 -0.26075 0.00000 0.00000 0.00000 0.52150 0.00000 0.00000 0.52150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.58248 *10**21 V / m**2 V20 TOT/SRF= -3.96855 0.00485 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29124 0.00000 0.00000 2.29124 0.00000 0.00000 0.00000 2.29124 0.00000 0.00000 2.29124 0.00000 0.00000 0.00000 -4.58248 0.00000 0.00000 -4.58248 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51553E+00 :EFG003: EFG = -0.10586 *10**21 V / m**2 V20 TOT/SRF= -0.09168 -0.00448 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05293 0.00000 0.00000 0.05293 0.00000 0.00000 0.00000 0.05293 0.00000 0.00000 0.05293 0.00000 0.00000 0.00000 -0.10586 0.00000 0.00000 -0.10586 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 715.055 0.000 0.000 -715.055 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 14.656 0.000 0.000 -14.656 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398919E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398919E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4040962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6553174E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6553174E-02 :DEN : DENSITY INTEGRALS = -5974.713743 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54315 -0.60493 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07695 0.54315 -0.46620 v5,v5c,v5x -1.37200 -0.60493 -0.76708 :VZERY:v0,v0c,v0x -0.68833 0.00000 -0.68833 v5,v5c,v5x -0.68833 0.00000 -0.68833 :VZERX:v0,v0c,v0x 0.00293 0.67846 -0.67553 v5,v5c,v5x 0.00293 0.67846 -0.67553 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535817 -3.5535817 -3.5456005 -3.5456005 -3.5445106 :EIG00006: -3.5427019 -2.9727976 -2.9724300 -2.1770221 -2.1769695 :EIG00011: -2.1764283 -2.1762735 -2.1755789 -2.1755789 -2.1754470 :EIG00016: -2.1754470 -2.1744838 -2.1744463 -0.4964186 -0.3967312 :EIG00021: -0.0045918 0.0908282 0.1369611 0.1369611 0.1718463 :EIG00026: 0.2334608 0.2334608 0.2725862 0.2913258 0.3463042 :EIG00031: 0.3553290 0.3553290 0.3933678 0.4767034 0.5775506 :EIG00036: 0.5775506 0.6146824 0.7283925 0.7624900 0.8250600 :EIG00041: 0.8250600 0.8256114 0.9271809 1.0984734 1.1368351 :EIG00046: 1.1368351 1.1625028 1.2071951 1.2199011 1.2199011 :EIG00051: 1.3344319 1.3740761 1.5009726 1.5086547 1.5086547 :EIG00056: 1.6339669 1.6339669 1.6406422 1.7078014 1.7078014 :EIG00061: 1.7564920 1.7738838 1.8148456 1.9706929 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123651 0.178105 2.00000000 :BAN00025: 25 0.139766 0.205920 2.00000000 :BAN00026: 26 0.180769 0.244176 2.00000000 :BAN00027: 27 0.207776 0.249049 2.00000000 :BAN00028: 28 0.214883 0.295412 2.00000000 :BAN00029: 29 0.221706 0.314603 2.00000000 :BAN00030: 30 0.231040 0.346305 1.95271425 :BAN00031: 31 0.285159 0.365075 1.89579957 :BAN00032: 32 0.285263 0.369120 1.86452857 :BAN00033: 33 0.320730 0.459416 0.17674944 :BAN00034: 34 0.321498 0.484257 0.11021414 :BAN00035: 35 0.401884 0.577551 0.00000000 :BAN00036: 36 0.401924 0.577691 0.00000000 :BAN00037: 37 0.614682 0.793131 0.00000000 :BAN00038: 38 0.627023 0.815983 0.00000000 :BAN00039: 39 0.690954 0.862721 0.00000000 Energy to separate low and high energystates: -0.05459 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83976 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43165 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.154507 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4130 6.4820 6.2214 0.0303 2.1457 4.3363 0.0000 1.3401 1.2458 1.2209 2.4145 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0930 -0.4508 6.0663 -3.5074 0.0711 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3200 0.0969 0.4157 0.1347 6.1502 0.2680 0.0243 0.1883 :VZZ001: EFG INSIDE SPHERE 1 = 0.175410 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851239 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.618510.0198 0.0103 0.5593 1.0592 0.0000 2.0050 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: 1.1077 -0.4078 0.0115 -0.5248 9.9616 -2.1758 0.0002 -2.4549 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0926 0.1244 1.6070 0.1380 0.0582 0.2447 0.0101 0.2670 :VZZ002: EFG INSIDE SPHERE 2 = -4.603398 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.618757 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1896 0.3387 0.0725 0.0143 0.1392 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9482 0.0274 -0.4238 0.0079 -0.4401 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: 0.1718 0.1199 0.3113 0.1606 0.0645 0.1866 0.0124 0.1836 :VZZ003: EFG INSIDE SPHERE 3 = -0.129302 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.548301475 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446507989 Ry :2S 001: 2S -59.373124829 Ry :2PP001: 2P* -51.075091681 Ry :2P 001: 2P -50.157689719 Ry :3S 001: 3S -6.041294208 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 558.773 0.000 0.000 558.773 :1S 002: 1S -860.281148440 Ry :2S 002: 2S -108.413233173 Ry :2PP002: 2P* -96.769827041 Ry :2P 002: 2P -94.082537266 Ry :3S 002: 3S -13.170002059 Ry :3PP002: 3P* -9.258951447 Ry :3P 002: 3P -8.889896686 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.994088 0.000000 14883.115178 14889.109267 :RTO002: 2 39.157274 0.000000 34991.578834 35030.736109 :RTO003: 3 13.988659 0.000000 0.000000 13.988659 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509373 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1536994 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8505249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6187567 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7562518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1505600 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8518526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194615 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026086 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0011975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006610 :DIS : CHARGE DISTANCE ( 0.0026086 for atom 1 spin 1) 0.0014890 :BIG check (qbig,qrms,qtot) 0.870D-03 0.120D-02 0.149D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88390 DISTAN 0.0004685 :CHARG: CLM CHARGE TOTAL 3.07231 DISTAN 0.0006393 :REDuction and DMIX in Broyd: 1.0970 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.8034 Expected 0.0097 Next 0.0351 All 0.8015 :INFO : Bounds 0.109D+00 0.200D+00 0.285D+01 0.109D+00 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 0.803 PRED 0.010 NEXT 0.035 :INFO : DMIXM and Projections 0.109D+00 0.351D-01 :DIRP : |BROYD|= 0.513D-02 |PRATT|= 0.859D-03 ANGLE= 28.1 DEGREES :DIRB : |BROYD|= 0.207D-01 |PRATT|= 0.355D-02 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.109 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7559245 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514810 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304323 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 156.282 0.000 0.000 -156.282 partial forces :FOR003: 3.ATOM 14.656 0.000 0.000 -14.656 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -156.282 partial forces :FCA003: 3.ATOM 0.000 0.000 -14.656 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -156.282000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -14.656000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE939:939. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34224E+00 :EFG001: EFG = 0.38446 *10**21 V / m**2 V20 TOT/SRF= 0.33295 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19223 0.00000 0.00000 -0.19223 0.00000 0.00000 0.00000 -0.19223 0.00000 0.00000 -0.19223 0.00000 0.00000 0.00000 0.38446 0.00000 0.00000 0.38446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57981 *10**21 V / m**2 V20 TOT/SRF= -3.96624 0.00474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28991 0.00000 0.00000 2.28991 0.00000 0.00000 0.00000 2.28991 0.00000 0.00000 2.28991 0.00000 0.00000 0.00000 -4.57981 0.00000 0.00000 -4.57981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51522E+00 :EFG003: EFG = -0.10722 *10**21 V / m**2 V20 TOT/SRF= -0.09286 -0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05361 0.00000 0.00000 0.05361 0.00000 0.00000 0.00000 0.05361 0.00000 0.00000 0.05361 0.00000 0.00000 0.00000 -0.10722 0.00000 0.00000 -0.10722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.327 0.000 0.000 -706.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.206 0.000 0.000 -15.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044504E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044504E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558205E-02 :DEN : DENSITY INTEGRALS = -5974.710330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54239 -0.60441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07637 0.54239 -0.46603 v5,v5c,v5x -1.37162 -0.60441 -0.76721 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67840 -0.67549 v5,v5c,v5x 0.00291 0.67840 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535980 -3.5535980 -3.5456197 -3.5456197 -3.5437102 :EIG00006: -3.5419010 -2.9730204 -2.9726528 -2.1771651 -2.1771126 :EIG00011: -2.1765735 -2.1764186 -2.1757142 -2.1757142 -2.1755823 :EIG00016: -2.1755823 -2.1746157 -2.1745782 -0.4962737 -0.3966759 :EIG00021: -0.0045343 0.0909730 0.1373405 0.1373405 0.1719376 :EIG00026: 0.2337087 0.2337087 0.2729993 0.2919129 0.3462980 :EIG00031: 0.3556548 0.3556548 0.3933062 0.4766321 0.5776249 :EIG00036: 0.5776249 0.6147344 0.7284896 0.7626529 0.8250003 :EIG00041: 0.8250003 0.8257786 0.9271822 1.0982081 1.1368654 :EIG00046: 1.1368654 1.1624782 1.2070920 1.2198605 1.2198605 :EIG00051: 1.3343317 1.3741617 1.5009724 1.5085557 1.5085557 :EIG00056: 1.6338990 1.6338990 1.6410163 1.7079348 1.7079348 :EIG00061: 1.7565311 1.7741358 1.8147699 1.9704917 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123796 0.178191 2.00000000 :BAN00025: 25 0.139980 0.206148 2.00000000 :BAN00026: 26 0.180937 0.244485 2.00000000 :BAN00027: 27 0.207899 0.249272 2.00000000 :BAN00028: 28 0.215261 0.295970 2.00000000 :BAN00029: 29 0.221983 0.315001 2.00000000 :BAN00030: 30 0.231203 0.346299 1.95247136 :BAN00031: 31 0.285566 0.365404 1.89747025 :BAN00032: 32 0.285613 0.369454 1.86404247 :BAN00033: 33 0.321207 0.459547 0.17575856 :BAN00034: 34 0.321972 0.484243 0.11025736 :BAN00035: 35 0.402105 0.577625 0.00000000 :BAN00036: 36 0.402146 0.577764 0.00000000 :BAN00037: 37 0.614734 0.793113 0.00000000 :BAN00038: 38 0.626934 0.816057 0.00000000 :BAN00039: 39 0.690993 0.862848 0.00000000 Energy to separate low and high energystates: -0.05453 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83991 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43188 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.151990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4128 6.4817 6.2194 0.0303 2.1456 4.3361 0.0000 1.3383 1.2479 1.2224 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4386 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4155 0.1349 6.1484 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.419774 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852146 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619510.0198 0.0103 0.5596 1.0598 0.0000 2.0050 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: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0923 0.1247 1.6080 0.1381 0.0581 0.2452 0.0100 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.601692 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619415 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3391 0.0726 0.0143 0.1394 0.1997 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3116 0.1608 0.0646 0.1867 0.0125 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129352 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.542780934 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0717039589 = 26.1411129538 sum_i Sigma_oo(i)*n(i)/2= 81.7121894605 *n/2= 81.7287003338 :EORB -0.684565900638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446689807 Ry :2S 001: 2S -59.373302269 Ry :2PP001: 2P* -51.075276635 Ry :2P 001: 2P -50.157873871 Ry :3S 001: 3S -6.041067017 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.790 0.000 0.000 553.790 :1S 002: 1S -860.281335468 Ry :2S 002: 2S -108.413392010 Ry :2PP002: 2P* -96.769989215 Ry :2P 002: 2P -94.082698981 Ry :3S 002: 3S -13.170147901 Ry :3PP002: 3P* -9.259096641 Ry :3P 002: 3P -8.890041529 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.989758 0.000000 14883.122689 14889.112447 :RTO002: 2 39.158415 0.000000 34991.579774 35030.738189 :RTO003: 3 13.989527 0.000000 0.000000 13.989527 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7528407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511829 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514320 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7559245 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514810 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000562 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0000562 for atom 2 spin 1) 0.0000460 :BIG check (qbig,qrms,qtot) 0.187D-04 0.330D-04 0.460D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88460 DISTAN 0.0000271 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0000178 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.382D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.0454 Expected 0.0351 Next 0.9921 All 0.0302 :INFO : Bounds 0.219D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.822 RED 0.045 PRED 0.035 NEXT 0.992 :INFO : DMIXM and Projections 0.101D+00 0.992D+00 :DIRP : |BROYD|= 0.481D-04 |PRATT|= 0.433D-04 ANGLE= 3.0 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.985D-04 ANGLE= 7.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7559260 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514757 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193755 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303780 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.537 0.000 0.000 -152.537 partial forces :FOR003: 3.ATOM 15.206 0.000 0.000 -15.206 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.537 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.206 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.537000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.206000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE940:940. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34224E+00 :EFG001: EFG = 0.38568 *10**21 V / m**2 V20 TOT/SRF= 0.33401 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19284 0.00000 0.00000 -0.19284 0.00000 0.00000 0.00000 -0.19284 0.00000 0.00000 -0.19284 0.00000 0.00000 0.00000 0.38568 0.00000 0.00000 0.38568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57898 *10**21 V / m**2 V20 TOT/SRF= -3.96552 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28949 0.00000 0.00000 2.28949 0.00000 0.00000 0.00000 2.28949 0.00000 0.00000 2.28949 0.00000 0.00000 0.00000 -4.57898 0.00000 0.00000 -4.57898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51522E+00 :EFG003: EFG = -0.10723 *10**21 V / m**2 V20 TOT/SRF= -0.09286 -0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05361 0.00000 0.00000 0.05361 0.00000 0.00000 0.00000 0.05361 0.00000 0.00000 0.05361 0.00000 0.00000 0.00000 -0.10723 0.00000 0.00000 -0.10723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.349 0.000 0.000 -706.349 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.201 0.000 0.000 -15.201 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044648E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044648E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558144E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558144E-02 :DEN : DENSITY INTEGRALS = -5974.710215 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54240 -0.60442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07637 0.54240 -0.46603 v5,v5c,v5x -1.37162 -0.60442 -0.76720 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67840 -0.67549 v5,v5c,v5x 0.00291 0.67840 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535987 -3.5535987 -3.5456205 -3.5456205 -3.5437118 :EIG00006: -3.5419026 -2.9730169 -2.9726492 -2.1771662 -2.1771137 :EIG00011: -2.1765746 -2.1764198 -2.1757158 -2.1757158 -2.1755839 :EIG00016: -2.1755839 -2.1746175 -2.1745800 -0.4962753 -0.3966774 :EIG00021: -0.0045353 0.0909714 0.1373392 0.1373392 0.1719362 :EIG00026: 0.2337074 0.2337074 0.2729984 0.2919117 0.3462971 :EIG00031: 0.3556538 0.3556538 0.3933054 0.4766313 0.5776243 :EIG00036: 0.5776243 0.6147338 0.7284886 0.7626529 0.8250001 :EIG00041: 0.8250001 0.8257787 0.9271820 1.0982094 1.1368656 :EIG00046: 1.1368656 1.1624790 1.2070917 1.2198606 1.2198606 :EIG00051: 1.3343319 1.3741612 1.5009718 1.5085553 1.5085553 :EIG00056: 1.6338992 1.6338992 1.6410146 1.7079345 1.7079345 :EIG00061: 1.7565316 1.7741352 1.8147698 1.9704924 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123794 0.178191 2.00000000 :BAN00025: 25 0.139979 0.206147 2.00000000 :BAN00026: 26 0.180936 0.244484 2.00000000 :BAN00027: 27 0.207898 0.249271 2.00000000 :BAN00028: 28 0.215260 0.295969 2.00000000 :BAN00029: 29 0.221982 0.315000 2.00000000 :BAN00030: 30 0.231201 0.346298 1.95247134 :BAN00031: 31 0.285565 0.365403 1.89747001 :BAN00032: 32 0.285612 0.369453 1.86404395 :BAN00033: 33 0.321206 0.459547 0.17575751 :BAN00034: 34 0.321970 0.484242 0.11025719 :BAN00035: 35 0.402104 0.577624 0.00000000 :BAN00036: 36 0.402145 0.577763 0.00000000 :BAN00037: 37 0.614734 0.793113 0.00000000 :BAN00038: 38 0.626935 0.816056 0.00000000 :BAN00039: 39 0.690993 0.862847 0.00000000 Energy to separate low and high energystates: -0.05454 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83991 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2213 0.0303 2.1455 4.3360 0.0000 1.3389 1.2500 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4153 0.1349 6.1503 0.2682 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.517009 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851622 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0923 0.1247 1.6076 0.1381 0.0581 0.2451 0.0101 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.622940 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619132 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3114 0.1607 0.0646 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.129519 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.543566404 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446695043 Ry :2S 001: 2S -59.373303875 Ry :2PP001: 2P* -51.075278675 Ry :2P 001: 2P -50.157875872 Ry :3S 001: 3S -6.041067946 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.795 0.000 0.000 553.795 :1S 002: 1S -860.281333748 Ry :2S 002: 2S -108.413391060 Ry :2PP002: 2P* -96.769988099 Ry :2P 002: 2P -94.082697886 Ry :3S 002: 3S -13.170149315 Ry :3PP002: 3P* -9.259098062 Ry :3P 002: 3P -8.890042989 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988709 0.000000 14883.122802 14889.111511 :RTO002: 2 39.158337 0.000000 34991.579705 35030.738042 :RTO003: 3 13.989479 0.000000 0.000000 13.989479 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509938 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529126 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509083 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191322 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7559260 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514757 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193755 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014634 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002276 :DIS : CHARGE DISTANCE ( 0.0014634 for atom 1 spin 1) 0.0007409 :BIG check (qbig,qrms,qtot) 0.488D-03 0.642D-03 0.741D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88458 DISTAN 0.0001016 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0003405 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 13.7778 Expected 0.9921 Next 0.0543 All 17.1582 :INFO : Bounds 0.504D-01 0.200D+00 0.184D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 3.938 RED 13.778 PRED 0.992 NEXT 0.054 :INFO : DMIXM and Projections 0.504D-01 0.543D-01 :DIRP : |BROYD|= 0.309D-04 |PRATT|= 0.835D-04 ANGLE= 114.5 DEGREES :DIRB : |BROYD|= 0.733D-04 |PRATT|= 0.850D-03 ANGLE= 120.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7559274 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514794 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296686 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.554 0.000 0.000 -152.554 partial forces :FOR003: 3.ATOM 15.201 0.000 0.000 -15.201 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.554 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.201 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.554000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.201000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE941:941. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34224E+00 :EFG001: EFG = 0.38506 *10**21 V / m**2 V20 TOT/SRF= 0.33347 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19253 0.00000 0.00000 -0.19253 0.00000 0.00000 0.00000 -0.19253 0.00000 0.00000 -0.19253 0.00000 0.00000 0.00000 0.38506 0.00000 0.00000 0.38506 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57942 *10**21 V / m**2 V20 TOT/SRF= -3.96589 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28971 0.00000 0.00000 2.28971 0.00000 0.00000 0.00000 2.28971 0.00000 0.00000 2.28971 0.00000 0.00000 0.00000 -4.57942 0.00000 0.00000 -4.57942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51522E+00 :EFG003: EFG = -0.10722 *10**21 V / m**2 V20 TOT/SRF= -0.09286 -0.00505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05361 0.00000 0.00000 0.05361 0.00000 0.00000 0.00000 0.05361 0.00000 0.00000 0.05361 0.00000 0.00000 0.00000 -0.10722 0.00000 0.00000 -0.10722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.368 0.000 0.000 -706.368 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.202 0.000 0.000 -15.202 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044566E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044566E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558170E-02 :DEN : DENSITY INTEGRALS = -5974.710157 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54240 -0.60442 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07637 0.54240 -0.46603 v5,v5c,v5x -1.37162 -0.60442 -0.76720 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67840 -0.67549 v5,v5c,v5x 0.00291 0.67840 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5536012 -3.5536012 -3.5456229 -3.5456229 -3.5437143 :EIG00006: -3.5419051 -2.9730179 -2.9726502 -2.1771651 -2.1771125 :EIG00011: -2.1765734 -2.1764186 -2.1757144 -2.1757144 -2.1755825 :EIG00016: -2.1755825 -2.1746160 -2.1745785 -0.4962748 -0.3966767 :EIG00021: -0.0045352 0.0909706 0.1373381 0.1373381 0.1719344 :EIG00026: 0.2337069 0.2337069 0.2729969 0.2919097 0.3462948 :EIG00031: 0.3556525 0.3556525 0.3933031 0.4766317 0.5776238 :EIG00036: 0.5776238 0.6147340 0.7284879 0.7626523 0.8250001 :EIG00041: 0.8250001 0.8257784 0.9271820 1.0982094 1.1368655 :EIG00046: 1.1368655 1.1624785 1.2070921 1.2198606 1.2198606 :EIG00051: 1.3343319 1.3741614 1.5009719 1.5085556 1.5085556 :EIG00056: 1.6338993 1.6338993 1.6410145 1.7079340 1.7079340 :EIG00061: 1.7565312 1.7741350 1.8147694 1.9704925 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123794 0.178190 2.00000000 :BAN00025: 25 0.139978 0.206146 2.00000000 :BAN00026: 26 0.180935 0.244483 2.00000000 :BAN00027: 27 0.207898 0.249269 2.00000000 :BAN00028: 28 0.215258 0.295967 2.00000000 :BAN00029: 29 0.221981 0.314999 2.00000000 :BAN00030: 30 0.231201 0.346296 1.95246997 :BAN00031: 31 0.285563 0.365402 1.89747493 :BAN00032: 32 0.285610 0.369452 1.86404476 :BAN00033: 33 0.321204 0.459546 0.17575549 :BAN00034: 34 0.321968 0.484242 0.11025485 :BAN00035: 35 0.402103 0.577624 0.00000000 :BAN00036: 36 0.402143 0.577763 0.00000000 :BAN00037: 37 0.614734 0.793113 0.00000000 :BAN00038: 38 0.626934 0.816056 0.00000000 :BAN00039: 39 0.690992 0.862847 0.00000000 Energy to separate low and high energystates: -0.05454 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83991 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153736 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2214 0.0303 2.1455 4.3360 0.0000 1.3389 1.2500 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4153 0.1349 6.1503 0.2682 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.516971 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851614 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0923 0.1247 1.6076 0.1381 0.0581 0.2450 0.0101 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.622866 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3114 0.1607 0.0646 0.1866 0.0124 0.1837 :VZZ003: EFG INSIDE SPHERE 3 = -0.129518 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.543596086 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446695884 Ry :2S 001: 2S -59.373306583 Ry :2PP001: 2P* -51.075281168 Ry :2P 001: 2P -50.157878384 Ry :3S 001: 3S -6.041070537 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.810 0.000 0.000 553.810 :1S 002: 1S -860.281333895 Ry :2S 002: 2S -108.413390868 Ry :2PP002: 2P* -96.769987985 Ry :2P 002: 2P -94.082697762 Ry :3S 002: 3S -13.170147972 Ry :3PP002: 3P* -9.259096717 Ry :3P 002: 3P -8.890041626 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988714 0.000000 14883.122754 14889.111467 :RTO002: 2 39.158302 0.000000 34991.579737 35030.738039 :RTO003: 3 13.989483 0.000000 0.000000 13.989483 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509805 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529284 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509007 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191307 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7559274 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514794 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0014801 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002273 :DIS : CHARGE DISTANCE ( 0.0014801 for atom 1 spin 1) 0.0007498 :BIG check (qbig,qrms,qtot) 0.493D-03 0.650D-03 0.750D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88459 DISTAN 0.0001031 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0003442 :REDuction and DMIX in Broyd: 1.0985 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0131 Expected 0.0543 Next 0.0358 All 1.0110 :INFO : Bounds 0.498D-01 0.200D+00 0.279D+01 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 4.066 RED 1.013 PRED 0.054 NEXT 0.036 :INFO : DMIXM and Projections 0.498D-01 0.358D-01 :DIRP : |BROYD|= 0.189D-03 |PRATT|= 0.866D-04 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.451D-03 |PRATT|= 0.850D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7559169 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511959 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193883 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.558 0.000 0.000 -152.558 partial forces :FOR003: 3.ATOM 15.202 0.000 0.000 -15.202 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.558 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.202 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.558000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.202000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE942:942. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34224E+00 :EFG001: EFG = 0.39057 *10**21 V / m**2 V20 TOT/SRF= 0.33824 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19528 0.00000 0.00000 -0.19528 0.00000 0.00000 0.00000 -0.19528 0.00000 0.00000 -0.19528 0.00000 0.00000 0.00000 0.39057 0.00000 0.00000 0.39057 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57663 *10**21 V / m**2 V20 TOT/SRF= -3.96347 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28831 0.00000 0.00000 2.28831 0.00000 0.00000 0.00000 2.28831 0.00000 0.00000 2.28831 0.00000 0.00000 0.00000 -4.57663 0.00000 0.00000 -4.57663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51523E+00 :EFG003: EFG = -0.10724 *10**21 V / m**2 V20 TOT/SRF= -0.09287 -0.00505 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05362 0.00000 0.00000 0.05362 0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.05362 0.00000 0.00000 0.00000 -0.10724 0.00000 0.00000 -0.10724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.268 0.000 0.000 -706.268 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.193 0.000 0.000 -15.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045076E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045076E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557973E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557973E-02 :DEN : DENSITY INTEGRALS = -5974.710663 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54240 -0.60441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07637 0.54240 -0.46603 v5,v5c,v5x -1.37162 -0.60441 -0.76720 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67840 -0.67549 v5,v5c,v5x 0.00291 0.67840 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535818 -3.5535818 -3.5456033 -3.5456033 -3.5437020 :EIG00006: -3.5418928 -2.9730111 -2.9726435 -2.1771719 -2.1771194 :EIG00011: -2.1765803 -2.1764254 -2.1757228 -2.1757228 -2.1755908 :EIG00016: -2.1755908 -2.1746249 -2.1745874 -0.4962788 -0.3966814 :EIG00021: -0.0045364 0.0909769 0.1373441 0.1373441 0.1719481 :EIG00026: 0.2337093 0.2337093 0.2730050 0.2919199 0.3463128 :EIG00031: 0.3556605 0.3556605 0.3933216 0.4766295 0.5776269 :EIG00036: 0.5776269 0.6147326 0.7284935 0.7626556 0.8250002 :EIG00041: 0.8250002 0.8257791 0.9271822 1.0982105 1.1368665 :EIG00046: 1.1368665 1.1624818 1.2070905 1.2198609 1.2198609 :EIG00051: 1.3343327 1.3741599 1.5009714 1.5085541 1.5085541 :EIG00056: 1.6338994 1.6338994 1.6410137 1.7079372 1.7079372 :EIG00061: 1.7565329 1.7741346 1.8147730 1.9704929 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123797 0.178191 2.00000000 :BAN00025: 25 0.139981 0.206152 2.00000000 :BAN00026: 26 0.180939 0.244487 2.00000000 :BAN00027: 27 0.207902 0.249282 2.00000000 :BAN00028: 28 0.215268 0.295978 2.00000000 :BAN00029: 29 0.221986 0.315006 2.00000000 :BAN00030: 30 0.231201 0.346314 1.95248073 :BAN00031: 31 0.285576 0.365409 1.89741320 :BAN00032: 32 0.285622 0.369458 1.86403790 :BAN00033: 33 0.321216 0.459551 0.17577845 :BAN00034: 34 0.321981 0.484243 0.11027078 :BAN00035: 35 0.402115 0.577627 0.00000000 :BAN00036: 36 0.402155 0.577766 0.00000000 :BAN00037: 37 0.614733 0.793114 0.00000000 :BAN00038: 38 0.626936 0.816058 0.00000000 :BAN00039: 39 0.690996 0.862848 0.00000000 Energy to separate low and high energystates: -0.05454 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83992 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2213 0.0303 2.1455 4.3360 0.0000 1.3389 1.2500 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4154 0.1349 6.1502 0.2682 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.515007 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851663 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6076 0.1381 0.0581 0.2451 0.0101 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.623347 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3114 0.1607 0.0646 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129525 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.543377626 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446687577 Ry :2S 001: 2S -59.373285374 Ry :2PP001: 2P* -51.075261409 Ry :2P 001: 2P -50.157858499 Ry :3S 001: 3S -6.041052506 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.724 0.000 0.000 553.724 :1S 002: 1S -860.281331858 Ry :2S 002: 2S -108.413391213 Ry :2PP002: 2P* -96.769987805 Ry :2P 002: 2P -94.082697650 Ry :3S 002: 3S -13.170155807 Ry :3PP002: 3P* -9.259104565 Ry :3P 002: 3P -8.890049593 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988705 0.000000 14883.123034 14889.111740 :RTO002: 2 39.158523 0.000000 34991.579522 35030.738046 :RTO003: 3 13.989457 0.000000 0.000000 13.989457 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510689 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509492 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7559169 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511959 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193883 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013640 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004770 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002313 :DIS : CHARGE DISTANCE ( 0.0013640 for atom 1 spin 1) 0.0006908 :BIG check (qbig,qrms,qtot) 0.455D-03 0.597D-03 0.691D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88452 DISTAN 0.0000945 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0003174 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 0.9192 Expected 0.0358 Next 0.0395 All 0.9222 :INFO : Bounds 0.541D-01 0.200D+00 0.253D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.207 RED 0.919 PRED 0.036 NEXT 0.040 :INFO : DMIXM and Projections 0.541D-01 0.395D-01 :DIRP : |BROYD|= 0.610D-05 |PRATT|= 0.890D-04 ANGLE= 65.5 DEGREES :DIRB : |BROYD|= 0.317D-04 |PRATT|= 0.850D-03 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7559141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511974 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514579 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193876 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.544 0.000 0.000 -152.544 partial forces :FOR003: 3.ATOM 15.193 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.544 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.544000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.193000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE943:943. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34224E+00 :EFG001: EFG = 0.39097 *10**21 V / m**2 V20 TOT/SRF= 0.33859 -0.01071 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19548 0.00000 0.00000 -0.19548 0.00000 0.00000 0.00000 -0.19548 0.00000 0.00000 -0.19548 0.00000 0.00000 0.00000 0.39097 0.00000 0.00000 0.39097 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57673 *10**21 V / m**2 V20 TOT/SRF= -3.96356 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28836 0.00000 0.00000 2.28836 0.00000 0.00000 0.00000 2.28836 0.00000 0.00000 2.28836 0.00000 0.00000 0.00000 -4.57673 0.00000 0.00000 -4.57673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51523E+00 :EFG003: EFG = -0.10724 *10**21 V / m**2 V20 TOT/SRF= -0.09287 -0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05362 0.00000 0.00000 0.05362 0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.05362 0.00000 0.00000 0.00000 -0.10724 0.00000 0.00000 -0.10724 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.231 0.000 0.000 -706.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.194 0.000 0.000 -15.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402758E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402758E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045065E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045065E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557983E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557983E-02 :DEN : DENSITY INTEGRALS = -5974.710749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54240 -0.60441 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07637 0.54240 -0.46603 v5,v5c,v5x -1.37161 -0.60441 -0.76720 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67841 -0.67549 v5,v5c,v5x 0.00291 0.67841 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535791 -3.5535791 -3.5456007 -3.5456007 -3.5437011 :EIG00006: -3.5418919 -2.9730125 -2.9726449 -2.1771718 -2.1771192 :EIG00011: -2.1765802 -2.1764253 -2.1757226 -2.1757226 -2.1755907 :EIG00016: -2.1755907 -2.1746247 -2.1745872 -0.4962783 -0.3966811 :EIG00021: -0.0045360 0.0909787 0.1373452 0.1373452 0.1719507 :EIG00026: 0.2337102 0.2337102 0.2730057 0.2919210 0.3463156 :EIG00031: 0.3556616 0.3556616 0.3933244 0.4766297 0.5776273 :EIG00036: 0.5776273 0.6147328 0.7284947 0.7626558 0.8250004 :EIG00041: 0.8250004 0.8257790 0.9271822 1.0982098 1.1368665 :EIG00046: 1.1368665 1.1624817 1.2070904 1.2198609 1.2198609 :EIG00051: 1.3343326 1.3741601 1.5009718 1.5085541 1.5085541 :EIG00056: 1.6338993 1.6338993 1.6410146 1.7079377 1.7079377 :EIG00061: 1.7565327 1.7741348 1.8147734 1.9704924 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123799 0.178192 2.00000000 :BAN00025: 25 0.139982 0.206153 2.00000000 :BAN00026: 26 0.180940 0.244488 2.00000000 :BAN00027: 27 0.207903 0.249284 2.00000000 :BAN00028: 28 0.215269 0.295979 2.00000000 :BAN00029: 29 0.221988 0.315006 2.00000000 :BAN00030: 30 0.231202 0.346316 1.95248468 :BAN00031: 31 0.285578 0.365410 1.89740992 :BAN00032: 32 0.285624 0.369460 1.86404153 :BAN00033: 33 0.321218 0.459552 0.17578882 :BAN00034: 34 0.321983 0.484244 0.11027505 :BAN00035: 35 0.402116 0.577627 0.00000000 :BAN00036: 36 0.402157 0.577766 0.00000000 :BAN00037: 37 0.614733 0.793115 0.00000000 :BAN00038: 38 0.626936 0.816059 0.00000000 :BAN00039: 39 0.690996 0.862849 0.00000000 Energy to separate low and high energystates: -0.05454 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83993 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153622 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2212 0.0303 2.1455 4.3360 0.0000 1.3389 1.2500 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4154 0.1349 6.1502 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.514521 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851667 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6076 0.1381 0.0581 0.2451 0.0101 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.623328 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3115 0.1607 0.0646 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129525 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.543323181 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446686610 Ry :2S 001: 2S -59.373283925 Ry :2PP001: 2P* -51.075260030 Ry :2P 001: 2P -50.157857114 Ry :3S 001: 3S -6.041050443 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.703 0.000 0.000 553.703 :1S 002: 1S -860.281332058 Ry :2S 002: 2S -108.413391336 Ry :2PP002: 2P* -96.769987946 Ry :2P 002: 2P -94.082697789 Ry :3S 002: 3S -13.170155660 Ry :3PP002: 3P* -9.259104417 Ry :3P 002: 3P -8.890049442 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988695 0.000000 14883.123049 14889.111744 :RTO002: 2 39.158518 0.000000 34991.579530 35030.738049 :RTO003: 3 13.989464 0.000000 0.000000 13.989464 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528145 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191421 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7559141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1511974 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514579 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193876 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004738 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002282 :DIS : CHARGE DISTANCE ( 0.0013538 for atom 1 spin 1) 0.0006853 :BIG check (qbig,qrms,qtot) 0.451D-03 0.593D-03 0.685D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88453 DISTAN 0.0000938 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0003151 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.9928 Expected 0.0395 Next 0.0400 All 0.9928 :INFO : Bounds 0.544D-01 0.200D+00 0.250D+01 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.365 RED 0.993 PRED 0.040 NEXT 0.040 :INFO : DMIXM and Projections 0.544D-01 0.400D-01 :DIRP : |BROYD|= 0.964D-05 |PRATT|= 0.923D-04 ANGLE= 53.8 DEGREES :DIRB : |BROYD|= 0.535D-04 |PRATT|= 0.851D-03 ANGLE= 58.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7559095 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193871 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296664 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.528 0.000 0.000 -152.528 partial forces :FOR003: 3.ATOM 15.194 0.000 0.000 -15.194 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.528 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.194 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.528000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.194000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE944:944. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34224E+00 :EFG001: EFG = 0.39170 *10**21 V / m**2 V20 TOT/SRF= 0.33923 -0.01070 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19585 0.00000 0.00000 -0.19585 0.00000 0.00000 0.00000 -0.19585 0.00000 0.00000 -0.19585 0.00000 0.00000 0.00000 0.39170 0.00000 0.00000 0.39170 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57682 *10**21 V / m**2 V20 TOT/SRF= -3.96365 0.00477 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28841 0.00000 0.00000 2.28841 0.00000 0.00000 0.00000 2.28841 0.00000 0.00000 2.28841 0.00000 0.00000 0.00000 -4.57682 0.00000 0.00000 -4.57682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51522E+00 :EFG003: EFG = -0.10725 *10**21 V / m**2 V20 TOT/SRF= -0.09288 -0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05362 0.00000 0.00000 0.05362 0.00000 0.00000 0.00000 0.05362 0.00000 0.00000 0.05362 0.00000 0.00000 0.00000 -0.10725 0.00000 0.00000 -0.10725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.178 0.000 0.000 -706.178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.196 0.000 0.000 -15.196 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045060E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045060E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557993E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557993E-02 :DEN : DENSITY INTEGRALS = -5974.710878 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54239 -0.60440 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07637 0.54239 -0.46603 v5,v5c,v5x -1.37161 -0.60440 -0.76720 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67841 -0.67549 v5,v5c,v5x 0.00291 0.67841 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535749 -3.5535749 -3.5455965 -3.5455965 -3.5436996 :EIG00006: -3.5418904 -2.9730143 -2.9726467 -2.1771718 -2.1771193 :EIG00011: -2.1765802 -2.1764253 -2.1757225 -2.1757225 -2.1755906 :EIG00016: -2.1755906 -2.1746246 -2.1745871 -0.4962776 -0.3966808 :EIG00021: -0.0045355 0.0909815 0.1373470 0.1373470 0.1719549 :EIG00026: 0.2337114 0.2337114 0.2730069 0.2919227 0.3463200 :EIG00031: 0.3556633 0.3556633 0.3933289 0.4766299 0.5776279 :EIG00036: 0.5776279 0.6147330 0.7284966 0.7626560 0.8250007 :EIG00041: 0.8250007 0.8257788 0.9271822 1.0982089 1.1368665 :EIG00046: 1.1368665 1.1624817 1.2070903 1.2198609 1.2198609 :EIG00051: 1.3343326 1.3741602 1.5009723 1.5085542 1.5085542 :EIG00056: 1.6338991 1.6338991 1.6410159 1.7079384 1.7079384 :EIG00061: 1.7565325 1.7741350 1.8147742 1.9704918 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123801 0.178192 2.00000000 :BAN00025: 25 0.139983 0.206154 2.00000000 :BAN00026: 26 0.180942 0.244489 2.00000000 :BAN00027: 27 0.207904 0.249288 2.00000000 :BAN00028: 28 0.215272 0.295981 2.00000000 :BAN00029: 29 0.221990 0.315008 2.00000000 :BAN00030: 30 0.231203 0.346321 1.95248785 :BAN00031: 31 0.285581 0.365411 1.89739417 :BAN00032: 32 0.285627 0.369461 1.86404046 :BAN00033: 33 0.321220 0.459553 0.17579880 :BAN00034: 34 0.321985 0.484244 0.11027872 :BAN00035: 35 0.402119 0.577628 0.00000000 :BAN00036: 36 0.402159 0.577767 0.00000000 :BAN00037: 37 0.614733 0.793115 0.00000000 :BAN00038: 38 0.626936 0.816060 0.00000000 :BAN00039: 39 0.690996 0.862849 0.00000000 Energy to separate low and high energystates: -0.05454 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83993 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153602 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2212 0.0303 2.1455 4.3360 0.0000 1.3389 1.2500 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4154 0.1349 6.1502 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.513739 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851673 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6076 0.1381 0.0581 0.2451 0.0101 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.623309 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3115 0.1607 0.0646 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129526 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.543240722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446685327 Ry :2S 001: 2S -59.373281565 Ry :2PP001: 2P* -51.075257815 Ry :2P 001: 2P -50.157854886 Ry :3S 001: 3S -6.041047117 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.672 0.000 0.000 553.672 :1S 002: 1S -860.281332295 Ry :2S 002: 2S -108.413391521 Ry :2PP002: 2P* -96.769988143 Ry :2P 002: 2P -94.082697985 Ry :3S 002: 3S -13.170155623 Ry :3PP002: 3P* -9.259104381 Ry :3P 002: 3P -8.890049402 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988681 0.000000 14883.123077 14889.111758 :RTO002: 2 39.158516 0.000000 34991.579537 35030.738053 :RTO003: 3 13.989473 0.000000 0.000000 13.989473 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509594 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191463 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7559095 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193871 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004679 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002240 :DIS : CHARGE DISTANCE ( 0.0013367 for atom 1 spin 1) 0.0006762 :BIG check (qbig,qrms,qtot) 0.446D-03 0.585D-03 0.676D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88453 DISTAN 0.0000927 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0003112 :REDuction and DMIX in Broyd: 1.0986 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.9876 Expected 0.0400 Next 0.0345 All 0.9876 :INFO : Bounds 0.551D-01 0.200D+00 0.290D+01 0.551D-01 :DIRM : MEMORY 8/8 RESCALE 4.541 RED 0.988 PRED 0.040 NEXT 0.034 :INFO : DMIXM and Projections 0.551D-01 0.345D-01 :DIRP : |BROYD|= 0.523D-04 |PRATT|= 0.961D-04 ANGLE= 51.3 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.851D-03 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7558917 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514566 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193881 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296659 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.506 0.000 0.000 -152.506 partial forces :FOR003: 3.ATOM 15.196 0.000 0.000 -15.196 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.506 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.196 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.196000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE945:945. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34225E+00 :EFG001: EFG = 0.39481 *10**21 V / m**2 V20 TOT/SRF= 0.34192 -0.01069 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.19741 0.00000 0.00000 -0.19741 0.00000 0.00000 0.00000 -0.19741 0.00000 0.00000 -0.19741 0.00000 0.00000 0.00000 0.39481 0.00000 0.00000 0.39481 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14784E+00 :EFG002: EFG = -4.57704 *10**21 V / m**2 V20 TOT/SRF= -3.96383 0.00476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28852 0.00000 0.00000 2.28852 0.00000 0.00000 0.00000 2.28852 0.00000 0.00000 2.28852 0.00000 0.00000 0.00000 -4.57704 0.00000 0.00000 -4.57704 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51522E+00 :EFG003: EFG = -0.10726 *10**21 V / m**2 V20 TOT/SRF= -0.09289 -0.00506 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05363 0.00000 0.00000 0.05363 0.00000 0.00000 0.00000 0.05363 0.00000 0.00000 0.05363 0.00000 0.00000 0.00000 -0.10726 0.00000 0.00000 -0.10726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 706.067 0.000 0.000 -706.067 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.198 0.000 0.000 -15.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045088E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045088E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557984E-02 :DEN : DENSITY INTEGRALS = -5974.711201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54239 -0.60439 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07636 0.54239 -0.46603 v5,v5c,v5x -1.37159 -0.60439 -0.76721 :VZERY:v0,v0c,v0x -0.68831 0.00000 -0.68831 v5,v5c,v5x -0.68831 0.00000 -0.68831 :VZERX:v0,v0c,v0x 0.00291 0.67841 -0.67549 v5,v5c,v5x 0.00291 0.67841 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535615 -3.5535615 -3.5455830 -3.5455830 -3.5436960 :EIG00006: -3.5418868 -2.9730170 -2.9726494 -2.1771728 -2.1771202 :EIG00011: -2.1765811 -2.1764263 -2.1757234 -2.1757234 -2.1755914 :EIG00016: -2.1755914 -2.1746254 -2.1745880 -0.4962764 -0.3966807 :EIG00021: -0.0045341 0.0909899 0.1373517 0.1373517 0.1719676 :EIG00026: 0.2337145 0.2337145 0.2730103 0.2919274 0.3463341 :EIG00031: 0.3556683 0.3556683 0.3933430 0.4766304 0.5776294 :EIG00036: 0.5776294 0.6147336 0.7285022 0.7626568 0.8250017 :EIG00041: 0.8250017 0.8257782 0.9271821 1.0982069 1.1368666 :EIG00046: 1.1368666 1.1624822 1.2070902 1.2198609 1.2198609 :EIG00051: 1.3343323 1.3741600 1.5009740 1.5085543 1.5085543 :EIG00056: 1.6338987 1.6338987 1.6410189 1.7079407 1.7079407 :EIG00061: 1.7565319 1.7741351 1.8147766 1.9704904 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123807 0.178194 2.00000000 :BAN00025: 25 0.139985 0.206158 2.00000000 :BAN00026: 26 0.180946 0.244493 2.00000000 :BAN00027: 27 0.207909 0.249298 2.00000000 :BAN00028: 28 0.215278 0.295987 2.00000000 :BAN00029: 29 0.221996 0.315011 2.00000000 :BAN00030: 30 0.231206 0.346335 1.95249823 :BAN00031: 31 0.285590 0.365416 1.89734146 :BAN00032: 32 0.285636 0.369466 1.86403822 :BAN00033: 33 0.321228 0.459557 0.17583153 :BAN00034: 34 0.321992 0.484247 0.11029056 :BAN00035: 35 0.402126 0.577629 0.00000000 :BAN00036: 36 0.402166 0.577768 0.00000000 :BAN00037: 37 0.614734 0.793115 0.00000000 :BAN00038: 38 0.626936 0.816062 0.00000000 :BAN00039: 39 0.690997 0.862851 0.00000000 Energy to separate low and high energystates: -0.05453 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83994 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153540 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2212 0.0303 2.1455 4.3360 0.0000 1.3389 1.2499 1.2231 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0970 0.4154 0.1349 6.1501 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.510929 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5255 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6076 0.1381 0.0581 0.2451 0.0101 0.2673 :VZZ002: EFG INSIDE SPHERE 2 = -4.623254 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0274 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3115 0.1607 0.0646 0.1866 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129528 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.543007533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446685228 Ry :2S 001: 2S -59.373275665 Ry :2PP001: 2P* -51.075252675 Ry :2P 001: 2P -50.157849678 Ry :3S 001: 3S -6.041036824 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.600 0.000 0.000 553.600 :1S 002: 1S -860.281332665 Ry :2S 002: 2S -108.413392094 Ry :2PP002: 2P* -96.769988684 Ry :2P 002: 2P -94.082698530 Ry :3S 002: 3S -13.170156496 Ry :3PP002: 3P* -9.259105257 Ry :3P 002: 3P -8.890050283 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988640 0.000000 14883.123196 14889.111836 :RTO002: 2 39.158538 0.000000 34991.579520 35030.738058 :RTO003: 3 13.989486 0.000000 0.000000 13.989486 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527325 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509817 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7558917 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514566 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193881 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004455 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002142 :DIS : CHARGE DISTANCE ( 0.0012798 for atom 1 spin 1) 0.0006465 :BIG check (qbig,qrms,qtot) 0.427D-03 0.560D-03 0.647D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88454 DISTAN 0.0000881 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0002977 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.9538 Expected 0.0345 Next 0.0102 All 0.9565 :INFO : Bounds 0.576D-01 0.200D+00 0.983D+01 0.576D-01 :DIRM : MEMORY 8/8 RESCALE 4.742 RED 0.954 PRED 0.034 NEXT 0.010 :INFO : DMIXM and Projections 0.576D-01 0.102D-01 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.997D-04 ANGLE= 53.3 DEGREES :DIRB : |BROYD|= 0.908D-03 |PRATT|= 0.852D-03 ANGLE= 57.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7558316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512402 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514484 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296646 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.467 0.000 0.000 -152.467 partial forces :FOR003: 3.ATOM 15.198 0.000 0.000 -15.198 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.467 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.198 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.467000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.198000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE946:946. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34226E+00 :EFG001: EFG = 0.40508 *10**21 V / m**2 V20 TOT/SRF= 0.35081 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20254 0.00000 0.00000 -0.20254 0.00000 0.00000 0.00000 -0.20254 0.00000 0.00000 -0.20254 0.00000 0.00000 0.00000 0.40508 0.00000 0.00000 0.40508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.57766 *10**21 V / m**2 V20 TOT/SRF= -3.96437 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28883 0.00000 0.00000 2.28883 0.00000 0.00000 0.00000 2.28883 0.00000 0.00000 2.28883 0.00000 0.00000 0.00000 -4.57766 0.00000 0.00000 -4.57766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51521E+00 :EFG003: EFG = -0.10733 *10**21 V / m**2 V20 TOT/SRF= -0.09295 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05367 0.00000 0.00000 0.05367 0.00000 0.00000 0.00000 0.05367 0.00000 0.00000 0.05367 0.00000 0.00000 0.00000 -0.10733 0.00000 0.00000 -0.10733 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 705.867 0.000 0.000 -705.867 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.193 0.000 0.000 -15.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403750E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403750E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045228E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045228E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557883E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557883E-02 :DEN : DENSITY INTEGRALS = -5974.712034 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54238 -0.60435 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07635 0.54238 -0.46603 v5,v5c,v5x -1.37156 -0.60435 -0.76721 :VZERY:v0,v0c,v0x -0.68830 0.00000 -0.68830 v5,v5c,v5x -0.68830 0.00000 -0.68830 :VZERX:v0,v0c,v0x 0.00291 0.67841 -0.67550 v5,v5c,v5x 0.00291 0.67841 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535218 -3.5535218 -3.5455431 -3.5455431 -3.5436862 :EIG00006: -3.5418770 -2.9730189 -2.9726513 -2.1771774 -2.1771248 :EIG00011: -2.1765856 -2.1764308 -2.1757277 -2.1757277 -2.1755957 :EIG00016: -2.1755957 -2.1746297 -2.1745922 -0.4962752 -0.3966822 :EIG00021: -0.0045302 0.0910132 0.1373642 0.1373642 0.1720042 :EIG00026: 0.2337221 0.2337221 0.2730203 0.2919405 0.3463757 :EIG00031: 0.3556819 0.3556819 0.3933848 0.4766318 0.5776333 :EIG00036: 0.5776333 0.6147344 0.7285177 0.7626592 0.8250050 :EIG00041: 0.8250050 0.8257760 0.9271818 1.0982033 1.1368670 :EIG00046: 1.1368670 1.1624850 1.2070908 1.2198609 1.2198609 :EIG00051: 1.3343316 1.3741584 1.5009783 1.5085545 1.5085545 :EIG00056: 1.6338977 1.6338977 1.6410254 1.7079472 1.7079472 :EIG00061: 1.7565310 1.7741346 1.8147839 1.9704878 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123822 0.178198 2.00000000 :BAN00025: 25 0.139992 0.206170 2.00000000 :BAN00026: 26 0.180959 0.244503 2.00000000 :BAN00027: 27 0.207921 0.249328 2.00000000 :BAN00028: 28 0.215297 0.296003 2.00000000 :BAN00029: 29 0.222011 0.315021 2.00000000 :BAN00030: 30 0.231214 0.346376 1.95253074 :BAN00031: 31 0.285616 0.365429 1.89718733 :BAN00032: 32 0.285662 0.369479 1.86403649 :BAN00033: 33 0.321248 0.459567 0.17593128 :BAN00034: 34 0.322013 0.484254 0.11032717 :BAN00035: 35 0.402147 0.577633 0.00000000 :BAN00036: 36 0.402187 0.577772 0.00000000 :BAN00037: 37 0.614734 0.793116 0.00000000 :BAN00038: 38 0.626937 0.816069 0.00000000 :BAN00039: 39 0.691001 0.862855 0.00000000 Energy to separate low and high energystates: -0.05453 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83997 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153359 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2210 0.0303 2.1455 4.3360 0.0000 1.3390 1.2498 1.2231 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0971 0.4154 0.1349 6.1500 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.502198 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851764 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5256 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6077 0.1381 0.0581 0.2451 0.0101 0.2674 :VZZ002: EFG INSIDE SPHERE 2 = -4.623081 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619188 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3115 0.1607 0.0646 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129535 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.542362945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446690217 Ry :2S 001: 2S -59.373259763 Ry :2PP001: 2P* -51.075239476 Ry :2P 001: 2P -50.157836238 Ry :3S 001: 3S -6.041006497 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.447 0.000 0.000 553.447 :1S 002: 1S -860.281333165 Ry :2S 002: 2S -108.413393859 Ry :2PP002: 2P* -96.769990219 Ry :2P 002: 2P -94.082700095 Ry :3S 002: 3S -13.170160815 Ry :3PP002: 3P* -9.259109587 Ry :3P 002: 3P -8.890054656 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988533 0.000000 14883.123571 14889.112104 :RTO002: 2 39.158658 0.000000 34991.579406 35030.738064 :RTO003: 3 13.989495 0.000000 0.000000 13.989495 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510510 :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= 6.7558316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512402 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514484 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003727 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001925 :DIS : CHARGE DISTANCE ( 0.0011043 for atom 1 spin 1) 0.0005565 :BIG check (qbig,qrms,qtot) 0.368D-03 0.482D-03 0.557D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88455 DISTAN 0.0000737 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0002552 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.498D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.8468 Expected 0.0102 Next 0.0099 All 0.8568 :INFO : Bounds 0.673D-01 0.200D+00 0.101D+02 0.673D-01 :DIRM : MEMORY 8/8 RESCALE 4.978 RED 0.847 PRED 0.010 NEXT 0.010 :INFO : DMIXM and Projections 0.673D-01 0.993D-02 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.102D-03 ANGLE= 56.4 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.852D-03 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7558190 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512458 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514481 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193966 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.420 0.000 0.000 -152.420 partial forces :FOR003: 3.ATOM 15.193 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.420 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.420000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.193000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE947:947. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34226E+00 :EFG001: EFG = 0.40645 *10**21 V / m**2 V20 TOT/SRF= 0.35200 -0.01066 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20323 0.00000 0.00000 -0.20323 0.00000 0.00000 0.00000 -0.20323 0.00000 0.00000 -0.20323 0.00000 0.00000 0.00000 0.40645 0.00000 0.00000 0.40645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.57802 *10**21 V / m**2 V20 TOT/SRF= -3.96468 0.00475 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28901 0.00000 0.00000 2.28901 0.00000 0.00000 0.00000 2.28901 0.00000 0.00000 2.28901 0.00000 0.00000 0.00000 -4.57802 0.00000 0.00000 -4.57802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51521E+00 :EFG003: EFG = -0.10734 *10**21 V / m**2 V20 TOT/SRF= -0.09296 -0.00509 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05367 0.00000 0.00000 0.05367 0.00000 0.00000 0.00000 0.05367 0.00000 0.00000 0.05367 0.00000 0.00000 0.00000 -0.10734 0.00000 0.00000 -0.10734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 705.862 0.000 0.000 -705.862 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.191 0.000 0.000 -15.191 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403896E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403896E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045214E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045214E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557863E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557863E-02 :DEN : DENSITY INTEGRALS = -5974.712231 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54238 -0.60434 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07635 0.54238 -0.46603 v5,v5c,v5x -1.37155 -0.60434 -0.76721 :VZERY:v0,v0c,v0x -0.68830 0.00000 -0.68830 v5,v5c,v5x -0.68830 0.00000 -0.68830 :VZERX:v0,v0c,v0x 0.00291 0.67841 -0.67550 v5,v5c,v5x 0.00291 0.67841 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5535146 -3.5535146 -3.5455360 -3.5455360 -3.5436835 :EIG00006: -3.5418743 -2.9730188 -2.9726511 -2.1771780 -2.1771255 :EIG00011: -2.1765863 -2.1764314 -2.1757282 -2.1757282 -2.1755962 :EIG00016: -2.1755962 -2.1746301 -2.1745927 -0.4962751 -0.3966825 :EIG00021: -0.0045294 0.0910171 0.1373665 0.1373665 0.1720104 :EIG00026: 0.2337235 0.2337235 0.2730226 0.2919433 0.3463829 :EIG00031: 0.3556845 0.3556845 0.3933920 0.4766324 0.5776342 :EIG00036: 0.5776342 0.6147346 0.7285203 0.7626599 0.8250056 :EIG00041: 0.8250056 0.8257757 0.9271818 1.0982030 1.1368670 :EIG00046: 1.1368670 1.1624857 1.2070912 1.2198610 1.2198610 :EIG00051: 1.3343315 1.3741580 1.5009791 1.5085547 1.5085547 :EIG00056: 1.6338976 1.6338976 1.6410263 1.7079483 1.7079483 :EIG00061: 1.7565311 1.7741344 1.8147852 1.9704877 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123825 0.178198 2.00000000 :BAN00025: 25 0.139993 0.206172 2.00000000 :BAN00026: 26 0.180961 0.244505 2.00000000 :BAN00027: 27 0.207923 0.249333 2.00000000 :BAN00028: 28 0.215301 0.296006 2.00000000 :BAN00029: 29 0.222014 0.315023 2.00000000 :BAN00030: 30 0.231216 0.346384 1.95253451 :BAN00031: 31 0.285621 0.365432 1.89715718 :BAN00032: 32 0.285667 0.369481 1.86403270 :BAN00033: 33 0.321252 0.459570 0.17594376 :BAN00034: 34 0.322017 0.484255 0.11033185 :BAN00035: 35 0.402151 0.577634 0.00000000 :BAN00036: 36 0.402192 0.577773 0.00000000 :BAN00037: 37 0.614735 0.793117 0.00000000 :BAN00038: 38 0.626937 0.816071 0.00000000 :BAN00039: 39 0.691001 0.862856 0.00000000 Energy to separate low and high energystates: -0.05453 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83997 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153327 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2210 0.0303 2.1455 4.3360 0.0000 1.3390 1.2497 1.2230 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0971 0.4154 0.1349 6.1499 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.500895 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619210.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5256 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6077 0.1381 0.0581 0.2451 0.0101 0.2674 :VZZ002: EFG INSIDE SPHERE 2 = -4.623024 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3115 0.1607 0.0646 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129536 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.542237099 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446688814 Ry :2S 001: 2S -59.373255473 Ry :2PP001: 2P* -51.075235549 Ry :2P 001: 2P -50.157832280 Ry :3S 001: 3S -6.041000699 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.436 0.000 0.000 553.436 :1S 002: 1S -860.281333354 Ry :2S 002: 2S -108.413394234 Ry :2PP002: 2P* -96.769990566 Ry :2P 002: 2P -94.082700446 Ry :3S 002: 3S -13.170161377 Ry :3PP002: 3P* -9.259110149 Ry :3P 002: 3P -8.890055221 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988518 0.000000 14883.123599 14889.112118 :RTO002: 2 39.158677 0.000000 34991.579392 35030.738069 :RTO003: 3 13.989494 0.000000 0.000000 13.989494 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525191 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191927 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7558190 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512458 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514481 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193966 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010706 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001885 :DIS : CHARGE DISTANCE ( 0.0010706 for atom 1 spin 1) 0.0005400 :BIG check (qbig,qrms,qtot) 0.357D-03 0.468D-03 0.540D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88455 DISTAN 0.0000713 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0002472 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.9680 Expected 0.0099 Next 0.0086 All 0.9686 :INFO : Bounds 0.694D-01 0.200D+00 0.116D+02 0.694D-01 :DIRM : MEMORY 8/8 RESCALE 5.255 RED 0.968 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.694D-01 0.864D-02 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.108D-03 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.443D-03 |PRATT|= 0.853D-03 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7557837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512618 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514497 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193967 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296599 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.426 0.000 0.000 -152.426 partial forces :FOR003: 3.ATOM 15.191 0.000 0.000 -15.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.426 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.191 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.426000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.191000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE948:948. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34227E+00 :EFG001: EFG = 0.40942 *10**21 V / m**2 V20 TOT/SRF= 0.35457 -0.01065 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.20471 0.00000 0.00000 -0.20471 0.00000 0.00000 0.00000 -0.20471 0.00000 0.00000 -0.20471 0.00000 0.00000 0.00000 0.40942 0.00000 0.00000 0.40942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14783E+00 :EFG002: EFG = -4.57937 *10**21 V / m**2 V20 TOT/SRF= -3.96585 0.00474 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28968 0.00000 0.00000 2.28968 0.00000 0.00000 0.00000 2.28968 0.00000 0.00000 2.28968 0.00000 0.00000 0.00000 -4.57937 0.00000 0.00000 -4.57937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51521E+00 :EFG003: EFG = -0.10737 *10**21 V / m**2 V20 TOT/SRF= -0.09299 -0.00510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05369 0.00000 0.00000 0.05369 0.00000 0.00000 0.00000 0.05369 0.00000 0.00000 0.05369 0.00000 0.00000 0.00000 -0.10737 0.00000 0.00000 -0.10737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 705.795 0.000 0.000 -705.795 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.191 0.000 0.000 -15.191 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045102E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045102E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557841E-02 :DEN : DENSITY INTEGRALS = -5974.712954 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54237 -0.60432 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07635 0.54237 -0.46603 v5,v5c,v5x -1.37153 -0.60432 -0.76721 :VZERY:v0,v0c,v0x -0.68830 0.00000 -0.68830 v5,v5c,v5x -0.68830 0.00000 -0.68830 :VZERX:v0,v0c,v0x 0.00291 0.67841 -0.67550 v5,v5c,v5x 0.00291 0.67841 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5534928 -3.5534928 -3.5455140 -3.5455140 -3.5436730 :EIG00006: -3.5418638 -2.9730213 -2.9726536 -2.1771793 -2.1771267 :EIG00011: -2.1765874 -2.1764326 -2.1757288 -2.1757288 -2.1755969 :EIG00016: -2.1755969 -2.1746306 -2.1745931 -0.4962738 -0.3966824 :EIG00021: -0.0045266 0.0910294 0.1373747 0.1373747 0.1720296 :EIG00026: 0.2337288 0.2337288 0.2730306 0.2919534 0.3464047 :EIG00031: 0.3556935 0.3556935 0.3934142 0.4766342 0.5776378 :EIG00036: 0.5776378 0.6147353 0.7285287 0.7626621 0.8250073 :EIG00041: 0.8250073 0.8257751 0.9271822 1.0982011 1.1368669 :EIG00046: 1.1368669 1.1624871 1.2070924 1.2198612 1.2198612 :EIG00051: 1.3343313 1.3741573 1.5009817 1.5085555 1.5085555 :EIG00056: 1.6338971 1.6338971 1.6410302 1.7079517 1.7079517 :EIG00061: 1.7565311 1.7741348 1.8147893 1.9704865 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123834 0.178201 2.00000000 :BAN00025: 25 0.139997 0.206180 2.00000000 :BAN00026: 26 0.180968 0.244512 2.00000000 :BAN00027: 27 0.207930 0.249350 2.00000000 :BAN00028: 28 0.215313 0.296018 2.00000000 :BAN00029: 29 0.222024 0.315031 2.00000000 :BAN00030: 30 0.231221 0.346406 1.95254946 :BAN00031: 31 0.285636 0.365440 1.89708477 :BAN00032: 32 0.285683 0.369490 1.86402863 :BAN00033: 33 0.321266 0.459577 0.17598704 :BAN00034: 34 0.322030 0.484260 0.11035011 :BAN00035: 35 0.402165 0.577638 0.00000000 :BAN00036: 36 0.402205 0.577777 0.00000000 :BAN00037: 37 0.614735 0.793117 0.00000000 :BAN00038: 38 0.626938 0.816075 0.00000000 :BAN00039: 39 0.691004 0.862858 0.00000000 Energy to separate low and high energystates: -0.05453 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.83999 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153223 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2209 0.0303 2.1455 4.3360 0.0000 1.3390 1.2497 1.2230 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5072 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0971 0.4154 0.1349 6.1498 0.2683 0.0243 0.1885 :VZZ001: EFG INSIDE SPHERE 1 = 0.497639 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851813 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1080 -0.4077 0.0114 -0.5256 9.9617 -2.1759 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1247 1.6077 0.1381 0.0581 0.2451 0.0101 0.2674 :VZZ002: EFG INSIDE SPHERE 2 = -4.622838 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619211 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9484 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1201 0.3115 0.1607 0.0646 0.1867 0.0124 0.1838 :VZZ003: EFG INSIDE SPHERE 3 = -0.129540 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.541813110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446678688 Ry :2S 001: 2S -59.373239627 Ry :2PP001: 2P* -51.075220417 Ry :2P 001: 2P -50.157817084 Ry :3S 001: 3S -6.040982200 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 553.379 0.000 0.000 553.379 :1S 002: 1S -860.281334479 Ry :2S 002: 2S -108.413395535 Ry :2PP002: 2P* -96.769991862 Ry :2P 002: 2P -94.082701742 Ry :3S 002: 3S -13.170162179 Ry :3PP002: 3P* -9.259110951 Ry :3P 002: 3P -8.890056014 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.988468 0.000000 14883.123638 14889.112106 :RTO002: 2 39.158709 0.000000 34991.579389 35030.738098 :RTO003: 3 13.989505 0.000000 0.000000 13.989505 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514487 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524152 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510996 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192108 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7557837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1512618 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514497 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193967 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009676 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003280 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001717 :DIS : CHARGE DISTANCE ( 0.0009676 for atom 1 spin 1) 0.0004891 :BIG check (qbig,qrms,qtot) 0.323D-03 0.423D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88458 DISTAN 0.0000646 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0002235 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.635D+01 :INFO : Number of Memory Steps 8 Skipping 20 :INFO : Reduction 0.9053 Expected 0.0086 Next 0.0483 All 0.9042 :INFO : Bounds 0.768D-01 0.200D+00 0.207D+01 0.768D-01 :DIRM : MEMORY 8/8 RESCALE 6.354 RED 0.905 PRED 0.009 NEXT 0.048 :INFO : DMIXM and Projections 0.768D-01 0.483D-01 :DIRP : |BROYD|= 0.112D-02 |PRATT|= 0.131D-03 ANGLE= 57.0 DEGREES :DIRB : |BROYD|= 0.410D-02 |PRATT|= 0.856D-03 ANGLE= 58.2 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514136 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514613 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193947 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.416 0.000 0.000 -152.416 partial forces :FOR003: 3.ATOM 15.191 0.000 0.000 -15.191 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.416 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.191 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.416000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.191000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE949:949. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.44015 *10**21 V / m**2 V20 TOT/SRF= 0.38118 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22007 0.00000 0.00000 -0.22007 0.00000 0.00000 0.00000 -0.22007 0.00000 0.00000 -0.22007 0.00000 0.00000 0.00000 0.44015 0.00000 0.00000 0.44015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59103 *10**21 V / m**2 V20 TOT/SRF= -3.97594 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29551 0.00000 0.00000 2.29551 0.00000 0.00000 0.00000 2.29551 0.00000 0.00000 2.29551 0.00000 0.00000 0.00000 -4.59103 0.00000 0.00000 -4.59103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.838 0.000 0.000 -704.838 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.203 0.000 0.000 -15.203 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407479E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407479E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557691E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557691E-02 :DEN : DENSITY INTEGRALS = -5974.719794 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07629 0.54231 -0.46602 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532807 -3.5532807 -3.5453010 -3.5453010 -3.5435773 :EIG00006: -3.5417680 -2.9730533 -2.9726856 -2.1771908 -2.1771383 :EIG00011: -2.1765984 -2.1764435 -2.1757352 -2.1757352 -2.1756033 :EIG00016: -2.1756033 -2.1746355 -2.1745980 -0.4962583 -0.3966798 :EIG00021: -0.0044995 0.0911522 0.1374547 0.1374547 0.1722193 :EIG00026: 0.2337808 0.2337808 0.2731047 0.2920480 0.3466186 :EIG00031: 0.3557795 0.3557795 0.3936306 0.4766501 0.5776714 :EIG00036: 0.5776714 0.6147427 0.7286122 0.7626821 0.8250236 :EIG00041: 0.8250236 0.8257689 0.9271850 1.0981788 1.1368665 :EIG00046: 1.1368665 1.1624984 1.2071003 1.2198629 1.2198629 :EIG00051: 1.3343291 1.3741516 1.5010069 1.5085619 1.5085619 :EIG00056: 1.6338920 1.6338920 1.6410719 1.7079855 1.7079855 :EIG00061: 1.7565293 1.7741391 1.8148283 1.9704722 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123920 0.178227 2.00000000 :BAN00025: 25 0.140041 0.206255 2.00000000 :BAN00026: 26 0.181039 0.244578 2.00000000 :BAN00027: 27 0.208001 0.249512 2.00000000 :BAN00028: 28 0.215427 0.296127 2.00000000 :BAN00029: 29 0.222116 0.315102 2.00000000 :BAN00030: 30 0.231271 0.346619 1.95270253 :BAN00031: 31 0.285784 0.365522 1.89636617 :BAN00032: 32 0.285835 0.369571 1.86398091 :BAN00033: 33 0.321396 0.459644 0.17642210 :BAN00034: 34 0.322160 0.484306 0.11052829 :BAN00035: 35 0.402290 0.577671 0.00000000 :BAN00036: 36 0.402329 0.577810 0.00000000 :BAN00037: 37 0.614743 0.793125 0.00000000 :BAN00038: 38 0.626945 0.816115 0.00000000 :BAN00039: 39 0.691028 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43172 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152216 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4127 6.4816 6.2199 0.0303 2.1456 4.3360 0.0000 1.3390 1.2490 1.2227 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3199 0.0971 0.4154 0.1350 6.1489 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.464318 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852164 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6081 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.621195 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619391 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1202 0.3116 0.1608 0.0646 0.1868 0.0125 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129578 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537740623 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0391597657 = 26.1359164214 sum_i Sigma_oo(i)*n(i)/2= 81.6797889381 *n/2= 81.6429646506 :EORB -0.676746895134 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446587672 Ry :2S 001: 2S -59.373092283 Ry :2PP001: 2P* -51.075080181 Ry :2P 001: 2P -50.157676219 Ry :3S 001: 3S -6.040805123 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.677 0.000 0.000 552.677 :1S 002: 1S -860.281345225 Ry :2S 002: 2S -108.413407791 Ry :2PP002: 2P* -96.770004084 Ry :2P 002: 2P -94.082713969 Ry :3S 002: 3S -13.170170043 Ry :3PP002: 3P* -9.259118809 Ry :3P 002: 3P -8.890063794 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987942 0.000000 14883.124209 14889.112152 :RTO002: 2 39.158992 0.000000 34991.579374 35030.738365 :RTO003: 3 13.989653 0.000000 0.000000 13.989653 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7524006 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514084 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514507 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193906 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514136 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514613 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193947 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000143 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0000143 for atom 1 spin 1) 0.0000100 :BIG check (qbig,qrms,qtot) 0.476D-05 0.775D-05 0.100D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000117 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000077 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 21 :INFO : Reduction 0.1303 Expected 0.0483 Next 0.9557 All 0.0413 :INFO : Bounds 0.154D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 5.267 RED 0.130 PRED 0.048 NEXT 0.956 :INFO : DMIXM and Projections 0.105D+00 0.956D+00 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.267D-04 ANGLE= 19.1 DEGREES :DIRB : |BROYD|= 0.795D-04 |PRATT|= 0.480D-04 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514127 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193928 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.161 0.000 0.000 -152.161 partial forces :FOR003: 3.ATOM 15.203 0.000 0.000 -15.203 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.203 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.203000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE950:950. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43970 *10**21 V / m**2 V20 TOT/SRF= 0.38079 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21985 0.00000 0.00000 -0.21985 0.00000 0.00000 0.00000 -0.21985 0.00000 0.00000 -0.21985 0.00000 0.00000 0.00000 0.43970 0.00000 0.00000 0.43970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59130 *10**21 V / m**2 V20 TOT/SRF= -3.97619 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29565 0.00000 0.00000 2.29565 0.00000 0.00000 0.00000 2.29565 0.00000 0.00000 2.29565 0.00000 0.00000 0.00000 -4.59130 0.00000 0.00000 -4.59130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.780 0.000 0.000 -704.780 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.209 0.000 0.000 -15.209 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557689E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557689E-02 :DEN : DENSITY INTEGRALS = -5974.719830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07629 0.54231 -0.46602 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532800 -3.5532800 -3.5453004 -3.5453004 -3.5435776 :EIG00006: -3.5417682 -2.9730546 -2.9726870 -2.1771912 -2.1771387 :EIG00011: -2.1765987 -2.1764439 -2.1757354 -2.1757354 -2.1756035 :EIG00016: -2.1756035 -2.1746357 -2.1745982 -0.4962580 -0.3966797 :EIG00021: -0.0044995 0.0911532 0.1374551 0.1374551 0.1722204 :EIG00026: 0.2337811 0.2337811 0.2731045 0.2920480 0.3466195 :EIG00031: 0.3557797 0.3557797 0.3936315 0.4766499 0.5776712 :EIG00036: 0.5776712 0.6147427 0.7286129 0.7626817 0.8250235 :EIG00041: 0.8250235 0.8257687 0.9271849 1.0981780 1.1368665 :EIG00046: 1.1368665 1.1624977 1.2070997 1.2198626 1.2198626 :EIG00051: 1.3343288 1.3741517 1.5010071 1.5085618 1.5085618 :EIG00056: 1.6338919 1.6338919 1.6410730 1.7079856 1.7079856 :EIG00061: 1.7565288 1.7741395 1.8148282 1.9704715 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123920 0.178227 2.00000000 :BAN00025: 25 0.140042 0.206255 2.00000000 :BAN00026: 26 0.181039 0.244578 2.00000000 :BAN00027: 27 0.208002 0.249513 2.00000000 :BAN00028: 28 0.215427 0.296127 2.00000000 :BAN00029: 29 0.222116 0.315102 2.00000000 :BAN00030: 30 0.231271 0.346620 1.95270348 :BAN00031: 31 0.285784 0.365523 1.89636197 :BAN00032: 32 0.285835 0.369572 1.86398001 :BAN00033: 33 0.321396 0.459644 0.17642551 :BAN00034: 34 0.322160 0.484306 0.11052903 :BAN00035: 35 0.402290 0.577671 0.00000000 :BAN00036: 36 0.402329 0.577810 0.00000000 :BAN00037: 37 0.614743 0.793125 0.00000000 :BAN00038: 38 0.626945 0.816116 0.00000000 :BAN00039: 39 0.691028 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2207 0.0303 2.1456 4.3360 0.0000 1.3391 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1497 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.476413 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635760 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619265 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0125 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129538 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537653113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446583892 Ry :2S 001: 2S -59.373090818 Ry :2PP001: 2P* -51.075078420 Ry :2P 001: 2P -50.157674484 Ry :3S 001: 3S -6.040804791 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.647 0.000 0.000 552.647 :1S 002: 1S -860.281345502 Ry :2S 002: 2S -108.413408075 Ry :2PP002: 2P* -96.770004365 Ry :2P 002: 2P -94.082714250 Ry :3S 002: 3S -13.170170357 Ry :3PP002: 3P* -9.259119117 Ry :3P 002: 3P -8.890064101 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987309 0.000000 14883.124201 14889.111510 :RTO002: 2 39.159687 0.000000 34991.579391 35030.739077 :RTO003: 3 13.989642 0.000000 0.000000 13.989642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515717 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511642 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514127 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193928 :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 = 0.0002809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001177 :DIS : CHARGE DISTANCE ( 0.0007415 for atom 1 spin 1) 0.0003800 :BIG check (qbig,qrms,qtot) 0.247D-03 0.327D-03 0.380D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000555 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001616 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 22 :INFO : Reduction 15.1646 Expected 0.9557 Next 0.0528 All 17.6033 :INFO : Bounds 0.523D-01 0.200D+00 0.189D+01 0.523D-01 :DIRM : MEMORY 8/8 RESCALE 5.238 RED 15.165 PRED 0.956 NEXT 0.053 :INFO : DMIXM and Projections 0.523D-01 0.528D-01 :DIRP : |BROYD|= 0.584D-04 |PRATT|= 0.629D-04 ANGLE= 112.6 DEGREES :DIRB : |BROYD|= 0.134D-03 |PRATT|= 0.422D-03 ANGLE= 100.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514087 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514592 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193950 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301978 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.133 0.000 0.000 -152.133 partial forces :FOR003: 3.ATOM 15.209 0.000 0.000 -15.209 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.209 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.209000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE951:951. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43993 *10**21 V / m**2 V20 TOT/SRF= 0.38099 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21996 0.00000 0.00000 -0.21996 0.00000 0.00000 0.00000 -0.21996 0.00000 0.00000 -0.21996 0.00000 0.00000 0.00000 0.43993 0.00000 0.00000 0.43993 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59038 *10**21 V / m**2 V20 TOT/SRF= -3.97538 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29519 0.00000 0.00000 2.29519 0.00000 0.00000 0.00000 2.29519 0.00000 0.00000 2.29519 0.00000 0.00000 0.00000 -4.59038 0.00000 0.00000 -4.59038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.804 0.000 0.000 -704.804 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.206 0.000 0.000 -15.206 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407354E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407354E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044235E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044235E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557691E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557691E-02 :DEN : DENSITY INTEGRALS = -5974.719541 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60413 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07629 0.54231 -0.46602 v5,v5c,v5x -1.37134 -0.60413 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532865 -3.5532865 -3.5453068 -3.5453068 -3.5435818 :EIG00006: -3.5417725 -2.9730532 -2.9726855 -2.1771909 -2.1771384 :EIG00011: -2.1765985 -2.1764436 -2.1757355 -2.1757355 -2.1756036 :EIG00016: -2.1756036 -2.1746359 -2.1745984 -0.4962586 -0.3966800 :EIG00021: -0.0045006 0.0911495 0.1374523 0.1374523 0.1722148 :EIG00026: 0.2337793 0.2337793 0.2731016 0.2920444 0.3466133 :EIG00031: 0.3557768 0.3557768 0.3936251 0.4766491 0.5776699 :EIG00036: 0.5776699 0.6147425 0.7286103 0.7626811 0.8250231 :EIG00041: 0.8250231 0.8257688 0.9271847 1.0981788 1.1368666 :EIG00046: 1.1368666 1.1624977 1.2070994 1.2198626 1.2198626 :EIG00051: 1.3343290 1.3741520 1.5010063 1.5085614 1.5085614 :EIG00056: 1.6338921 1.6338921 1.6410714 1.7079847 1.7079847 :EIG00061: 1.7565289 1.7741390 1.8148271 1.9704720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123918 0.178226 2.00000000 :BAN00025: 25 0.140040 0.206252 2.00000000 :BAN00026: 26 0.181037 0.244576 2.00000000 :BAN00027: 27 0.207999 0.249508 2.00000000 :BAN00028: 28 0.215423 0.296123 2.00000000 :BAN00029: 29 0.222113 0.315099 2.00000000 :BAN00030: 30 0.231270 0.346614 1.95269929 :BAN00031: 31 0.285780 0.365520 1.89638020 :BAN00032: 32 0.285830 0.369569 1.86398203 :BAN00033: 33 0.321392 0.459641 0.17641457 :BAN00034: 34 0.322155 0.484304 0.11052391 :BAN00035: 35 0.402286 0.577670 0.00000000 :BAN00036: 36 0.402325 0.577809 0.00000000 :BAN00037: 37 0.614742 0.793124 0.00000000 :BAN00038: 38 0.626945 0.816114 0.00000000 :BAN00039: 39 0.691027 0.862882 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3391 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.477038 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851867 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635858 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129538 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537790443 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446592369 Ry :2S 001: 2S -59.373097998 Ry :2PP001: 2P* -51.075085781 Ry :2P 001: 2P -50.157681829 Ry :3S 001: 3S -6.040810634 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.664 0.000 0.000 552.664 :1S 002: 1S -860.281344710 Ry :2S 002: 2S -108.413407364 Ry :2PP002: 2P* -96.770003624 Ry :2P 002: 2P -94.082713513 Ry :3S 002: 3S -13.170170313 Ry :3PP002: 3P* -9.259119079 Ry :3P 002: 3P -8.890064076 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987324 0.000000 14883.124251 14889.111576 :RTO002: 2 39.159684 0.000000 34991.579366 35030.739051 :RTO003: 3 13.989636 0.000000 0.000000 13.989636 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515404 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522676 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511536 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192586 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514087 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193950 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002885 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001250 :DIS : CHARGE DISTANCE ( 0.0007723 for atom 1 spin 1) 0.0003953 :BIG check (qbig,qrms,qtot) 0.257D-03 0.340D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000574 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001682 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.521D+01 :INFO : Number of Memory Steps 8 Skipping 23 :INFO : Reduction 1.0375 Expected 0.0528 Next 0.0285 All 1.0407 :INFO : Bounds 0.503D-01 0.200D+00 0.351D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 5.209 RED 1.037 PRED 0.053 NEXT 0.029 :INFO : DMIXM and Projections 0.503D-01 0.285D-01 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.622D-04 ANGLE= 60.9 DEGREES :DIRB : |BROYD|= 0.250D-03 |PRATT|= 0.422D-03 ANGLE= 89.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554826 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514080 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514598 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193910 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.140 0.000 0.000 -152.140 partial forces :FOR003: 3.ATOM 15.206 0.000 0.000 -15.206 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.140 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.206 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.206000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE952:952. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43830 *10**21 V / m**2 V20 TOT/SRF= 0.37958 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21915 0.00000 0.00000 -0.21915 0.00000 0.00000 0.00000 -0.21915 0.00000 0.00000 -0.21915 0.00000 0.00000 0.00000 0.43830 0.00000 0.00000 0.43830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59211 *10**21 V / m**2 V20 TOT/SRF= -3.97688 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29605 0.00000 0.00000 2.29605 0.00000 0.00000 0.00000 2.29605 0.00000 0.00000 2.29605 0.00000 0.00000 0.00000 -4.59211 0.00000 0.00000 -4.59211 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.787 0.000 0.000 -704.787 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.216 0.000 0.000 -15.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043910E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043910E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557623E-02 :DEN : DENSITY INTEGRALS = -5974.719534 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07629 0.54231 -0.46603 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532855 -3.5532855 -3.5453058 -3.5453058 -3.5435836 :EIG00006: -3.5417743 -2.9730519 -2.9726843 -2.1771933 -2.1771408 :EIG00011: -2.1766009 -2.1764460 -2.1757373 -2.1757373 -2.1756054 :EIG00016: -2.1756054 -2.1746374 -2.1745999 -0.4962592 -0.3966810 :EIG00021: -0.0045005 0.0911505 0.1374516 0.1374516 0.1722163 :EIG00026: 0.2337786 0.2337786 0.2731006 0.2920433 0.3466144 :EIG00031: 0.3557761 0.3557761 0.3936265 0.4766489 0.5776687 :EIG00036: 0.5776687 0.6147420 0.7286109 0.7626799 0.8250232 :EIG00041: 0.8250232 0.8257676 0.9271844 1.0981786 1.1368663 :EIG00046: 1.1368663 1.1624961 1.2070986 1.2198618 1.2198618 :EIG00051: 1.3343281 1.3741510 1.5010066 1.5085614 1.5085614 :EIG00056: 1.6338921 1.6338921 1.6410725 1.7079844 1.7079844 :EIG00061: 1.7565278 1.7741393 1.8148269 1.9704717 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123918 0.178225 2.00000000 :BAN00025: 25 0.140039 0.206252 2.00000000 :BAN00026: 26 0.181037 0.244575 2.00000000 :BAN00027: 27 0.207999 0.249509 2.00000000 :BAN00028: 28 0.215423 0.296122 2.00000000 :BAN00029: 29 0.222114 0.315099 2.00000000 :BAN00030: 30 0.231270 0.346615 1.95270119 :BAN00031: 31 0.285780 0.365519 1.89637017 :BAN00032: 32 0.285830 0.369568 1.86398160 :BAN00033: 33 0.321391 0.459641 0.17642205 :BAN00034: 34 0.322155 0.484304 0.11052500 :BAN00035: 35 0.402286 0.577669 0.00000000 :BAN00036: 36 0.402325 0.577808 0.00000000 :BAN00037: 37 0.614742 0.793124 0.00000000 :BAN00038: 38 0.626944 0.816114 0.00000000 :BAN00039: 39 0.691027 0.862882 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3391 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.476171 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635712 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619258 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129535 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537830500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446583437 Ry :2S 001: 2S -59.373095128 Ry :2PP001: 2P* -51.075082121 Ry :2P 001: 2P -50.157678239 Ry :3S 001: 3S -6.040810618 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.655 0.000 0.000 552.655 :1S 002: 1S -860.281345645 Ry :2S 002: 2S -108.413408691 Ry :2PP002: 2P* -96.770004877 Ry :2P 002: 2P -94.082714776 Ry :3S 002: 3S -13.170172360 Ry :3PP002: 3P* -9.259121105 Ry :3P 002: 3P -8.890066103 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987314 0.000000 14883.124167 14889.111481 :RTO002: 2 39.159721 0.000000 34991.579394 35030.739114 :RTO003: 3 13.989626 0.000000 0.000000 13.989626 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515406 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511581 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192583 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554826 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514080 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514598 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193910 :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 = 0.0002860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001217 :DIS : CHARGE DISTANCE ( 0.0007729 for atom 1 spin 1) 0.0003936 :BIG check (qbig,qrms,qtot) 0.258D-03 0.340D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001681 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 24 :INFO : Reduction 0.9692 Expected 0.0285 Next 0.0265 All 0.9979 :INFO : Bounds 0.504D-01 0.200D+00 0.377D+01 0.504D-01 :DIRM : MEMORY 8/8 RESCALE 5.195 RED 0.969 PRED 0.029 NEXT 0.027 :INFO : DMIXM and Projections 0.504D-01 0.265D-01 :DIRP : |BROYD|= 0.321D-04 |PRATT|= 0.583D-04 ANGLE= 63.4 DEGREES :DIRB : |BROYD|= 0.575D-04 |PRATT|= 0.422D-03 ANGLE= 101.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554900 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514574 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193917 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.132 0.000 0.000 -152.132 partial forces :FOR003: 3.ATOM 15.216 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.132 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.216000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE953:953. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43825 *10**21 V / m**2 V20 TOT/SRF= 0.37953 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21912 0.00000 0.00000 -0.21912 0.00000 0.00000 0.00000 -0.21912 0.00000 0.00000 -0.21912 0.00000 0.00000 0.00000 0.43825 0.00000 0.00000 0.43825 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59223 *10**21 V / m**2 V20 TOT/SRF= -3.97699 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29612 0.00000 0.00000 2.29612 0.00000 0.00000 0.00000 2.29612 0.00000 0.00000 2.29612 0.00000 0.00000 0.00000 -4.59223 0.00000 0.00000 -4.59223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.808 0.000 0.000 -704.808 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.216 0.000 0.000 -15.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043876E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043876E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557576E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557576E-02 :DEN : DENSITY INTEGRALS = -5974.719315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07629 0.54231 -0.46603 v5,v5c,v5x -1.37134 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532887 -3.5532887 -3.5453090 -3.5453090 -3.5435878 :EIG00006: -3.5417785 -2.9730494 -2.9726817 -2.1771945 -2.1771420 :EIG00011: -2.1766021 -2.1764472 -2.1757385 -2.1757385 -2.1756066 :EIG00016: -2.1756066 -2.1746386 -2.1746012 -0.4962603 -0.3966821 :EIG00021: -0.0045013 0.0911487 0.1374492 0.1374492 0.1722138 :EIG00026: 0.2337768 0.2337768 0.2730981 0.2920402 0.3466116 :EIG00031: 0.3557738 0.3557738 0.3936236 0.4766483 0.5776671 :EIG00036: 0.5776671 0.6147415 0.7286095 0.7626788 0.8250230 :EIG00041: 0.8250230 0.8257671 0.9271841 1.0981793 1.1368663 :EIG00046: 1.1368663 1.1624956 1.2070980 1.2198614 1.2198614 :EIG00051: 1.3343278 1.3741505 1.5010062 1.5085611 1.5085611 :EIG00056: 1.6338923 1.6338923 1.6410717 1.7079837 1.7079837 :EIG00061: 1.7565275 1.7741390 1.8148262 1.9704720 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123917 0.178224 2.00000000 :BAN00025: 25 0.140038 0.206250 2.00000000 :BAN00026: 26 0.181035 0.244573 2.00000000 :BAN00027: 27 0.207997 0.249506 2.00000000 :BAN00028: 28 0.215420 0.296119 2.00000000 :BAN00029: 29 0.222112 0.315096 2.00000000 :BAN00030: 30 0.231269 0.346612 1.95270008 :BAN00031: 31 0.285777 0.365517 1.89637336 :BAN00032: 32 0.285827 0.369566 1.86398308 :BAN00033: 33 0.321388 0.459639 0.17642074 :BAN00034: 34 0.322151 0.484303 0.11052275 :BAN00035: 35 0.402283 0.577667 0.00000000 :BAN00036: 36 0.402322 0.577806 0.00000000 :BAN00037: 37 0.614741 0.793123 0.00000000 :BAN00038: 38 0.626943 0.816114 0.00000000 :BAN00039: 39 0.691026 0.862882 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3392 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.475832 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635713 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537941772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446587147 Ry :2S 001: 2S -59.373099306 Ry :2PP001: 2P* -51.075086242 Ry :2P 001: 2P -50.157682365 Ry :3S 001: 3S -6.040814240 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.666 0.000 0.000 552.666 :1S 002: 1S -860.281345137 Ry :2S 002: 2S -108.413408624 Ry :2PP002: 2P* -96.770004713 Ry :2P 002: 2P -94.082714625 Ry :3S 002: 3S -13.170173622 Ry :3PP002: 3P* -9.259122363 Ry :3P 002: 3P -8.890067380 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987319 0.000000 14883.124185 14889.111504 :RTO002: 2 39.159748 0.000000 34991.579371 35030.739119 :RTO003: 3 13.989612 0.000000 0.000000 13.989612 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515208 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522809 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511547 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554900 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514574 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193917 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007906 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002875 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0007906 for atom 1 spin 1) 0.0004015 :BIG check (qbig,qrms,qtot) 0.264D-03 0.347D-03 0.401D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000535 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001719 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.519D+01 :INFO : Number of Memory Steps 8 Skipping 25 :INFO : Reduction 1.0081 Expected 0.0265 Next 0.0219 All 1.0217 :INFO : Bounds 0.493D-01 0.200D+00 0.457D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 5.186 RED 1.008 PRED 0.027 NEXT 0.022 :INFO : DMIXM and Projections 0.493D-01 0.219D-01 :DIRP : |BROYD|= 0.184D-04 |PRATT|= 0.566D-04 ANGLE= 78.1 DEGREES :DIRB : |BROYD|= 0.427D-04 |PRATT|= 0.421D-03 ANGLE= 88.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193900 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301988 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.142 0.000 0.000 -152.142 partial forces :FOR003: 3.ATOM 15.216 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.142 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.142000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.216000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE954:954. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43830 *10**21 V / m**2 V20 TOT/SRF= 0.37958 -0.01051 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21915 0.00000 0.00000 -0.21915 0.00000 0.00000 0.00000 -0.21915 0.00000 0.00000 -0.21915 0.00000 0.00000 0.00000 0.43830 0.00000 0.00000 0.43830 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59246 *10**21 V / m**2 V20 TOT/SRF= -3.97718 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29623 0.00000 0.00000 2.29623 0.00000 0.00000 0.00000 2.29623 0.00000 0.00000 2.29623 0.00000 0.00000 0.00000 -4.59246 0.00000 0.00000 -4.59246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.756 0.000 0.000 -704.756 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.219 0.000 0.000 -15.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407094E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407094E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557603E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557603E-02 :DEN : DENSITY INTEGRALS = -5974.719435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07628 0.54231 -0.46603 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532856 -3.5532856 -3.5453060 -3.5453060 -3.5435860 :EIG00006: -3.5417767 -2.9730518 -2.9726841 -2.1771945 -2.1771420 :EIG00011: -2.1766021 -2.1764472 -2.1757384 -2.1757384 -2.1756065 :EIG00016: -2.1756065 -2.1746384 -2.1746010 -0.4962594 -0.3966815 :EIG00021: -0.0045007 0.0911509 0.1374509 0.1374509 0.1722168 :EIG00026: 0.2337780 0.2337780 0.2730993 0.2920418 0.3466147 :EIG00031: 0.3557753 0.3557753 0.3936268 0.4766485 0.5776678 :EIG00036: 0.5776678 0.6147418 0.7286110 0.7626790 0.8250233 :EIG00041: 0.8250233 0.8257670 0.9271842 1.0981783 1.1368662 :EIG00046: 1.1368662 1.1624954 1.2070979 1.2198613 1.2198613 :EIG00051: 1.3343277 1.3741507 1.5010067 1.5085613 1.5085613 :EIG00056: 1.6338921 1.6338921 1.6410730 1.7079843 1.7079843 :EIG00061: 1.7565271 1.7741392 1.8148267 1.9704713 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123918 0.178225 2.00000000 :BAN00025: 25 0.140038 0.206251 2.00000000 :BAN00026: 26 0.181037 0.244574 2.00000000 :BAN00027: 27 0.207999 0.249508 2.00000000 :BAN00028: 28 0.215422 0.296121 2.00000000 :BAN00029: 29 0.222114 0.315098 2.00000000 :BAN00030: 30 0.231270 0.346616 1.95270230 :BAN00031: 31 0.285779 0.365519 1.89636391 :BAN00032: 32 0.285830 0.369567 1.86398154 :BAN00033: 33 0.321390 0.459640 0.17642700 :BAN00034: 34 0.322154 0.484304 0.11052525 :BAN00035: 35 0.402285 0.577668 0.00000000 :BAN00036: 36 0.402324 0.577807 0.00000000 :BAN00037: 37 0.614742 0.793123 0.00000000 :BAN00038: 38 0.626943 0.816114 0.00000000 :BAN00039: 39 0.691027 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3392 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.475485 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635680 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619258 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537874637 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446583151 Ry :2S 001: 2S -59.373096288 Ry :2PP001: 2P* -51.075083109 Ry :2P 001: 2P -50.157679242 Ry :3S 001: 3S -6.040811603 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.640 0.000 0.000 552.640 :1S 002: 1S -860.281346427 Ry :2S 002: 2S -108.413409568 Ry :2PP002: 2P* -96.770005730 Ry :2P 002: 2P -94.082715632 Ry :3S 002: 3S -13.170173549 Ry :3PP002: 3P* -9.259122286 Ry :3P 002: 3P -8.890067286 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987307 0.000000 14883.124180 14889.111487 :RTO002: 2 39.159737 0.000000 34991.579405 35030.739143 :RTO003: 3 13.989624 0.000000 0.000000 13.989624 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515361 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511589 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192577 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193900 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007792 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002846 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001213 :DIS : CHARGE DISTANCE ( 0.0007792 for atom 1 spin 1) 0.0003950 :BIG check (qbig,qrms,qtot) 0.260D-03 0.342D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000530 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001693 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 26 :INFO : Reduction 0.9876 Expected 0.0219 Next 0.0218 All 0.9852 :INFO : Bounds 0.500D-01 0.200D+00 0.460D+01 0.500D-01 :DIRM : MEMORY 8/8 RESCALE 5.175 RED 0.988 PRED 0.022 NEXT 0.022 :INFO : DMIXM and Projections 0.500D-01 0.218D-01 :DIRP : |BROYD|= 0.161D-04 |PRATT|= 0.568D-04 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.503D-04 |PRATT|= 0.421D-03 ANGLE= 89.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554881 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514082 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514585 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193892 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.116 0.000 0.000 -152.116 partial forces :FOR003: 3.ATOM 15.219 0.000 0.000 -15.219 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 -152.116 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.219 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 -152.116000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.219000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE955:955. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43876 *10**21 V / m**2 V20 TOT/SRF= 0.37998 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21938 0.00000 0.00000 -0.21938 0.00000 0.00000 0.00000 -0.21938 0.00000 0.00000 -0.21938 0.00000 0.00000 0.00000 0.43876 0.00000 0.00000 0.43876 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59255 *10**21 V / m**2 V20 TOT/SRF= -3.97726 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29627 0.00000 0.00000 2.29627 0.00000 0.00000 0.00000 2.29627 0.00000 0.00000 2.29627 0.00000 0.00000 0.00000 -4.59255 0.00000 0.00000 -4.59255 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.736 0.000 0.000 -704.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.219 0.000 0.000 -15.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557623E-02 :DEN : DENSITY INTEGRALS = -5974.719434 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07628 0.54231 -0.46603 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532841 -3.5532841 -3.5453044 -3.5453044 -3.5435863 :EIG00006: -3.5417770 -2.9730530 -2.9726853 -2.1771949 -2.1771424 :EIG00011: -2.1766024 -2.1764476 -2.1757386 -2.1757386 -2.1756067 :EIG00016: -2.1756067 -2.1746386 -2.1746011 -0.4962590 -0.3966813 :EIG00021: -0.0045003 0.0911522 0.1374514 0.1374514 0.1722186 :EIG00026: 0.2337784 0.2337784 0.2730993 0.2920418 0.3466165 :EIG00031: 0.3557757 0.3557757 0.3936286 0.4766487 0.5776678 :EIG00036: 0.5776678 0.6147419 0.7286117 0.7626789 0.8250235 :EIG00041: 0.8250235 0.8257666 0.9271842 1.0981779 1.1368661 :EIG00046: 1.1368661 1.1624954 1.2070979 1.2198613 1.2198613 :EIG00051: 1.3343277 1.3741508 1.5010070 1.5085614 1.5085614 :EIG00056: 1.6338920 1.6338920 1.6410734 1.7079846 1.7079846 :EIG00061: 1.7565268 1.7741390 1.8148272 1.9704711 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123919 0.178225 2.00000000 :BAN00025: 25 0.140039 0.206252 2.00000000 :BAN00026: 26 0.181037 0.244575 2.00000000 :BAN00027: 27 0.207999 0.249510 2.00000000 :BAN00028: 28 0.215423 0.296121 2.00000000 :BAN00029: 29 0.222114 0.315098 2.00000000 :BAN00030: 30 0.231271 0.346617 1.95270392 :BAN00031: 31 0.285780 0.365519 1.89635618 :BAN00032: 32 0.285831 0.369568 1.86398103 :BAN00033: 33 0.321390 0.459640 0.17643229 :BAN00034: 34 0.322154 0.484304 0.11052658 :BAN00035: 35 0.402285 0.577668 0.00000000 :BAN00036: 36 0.402324 0.577807 0.00000000 :BAN00037: 37 0.614742 0.793123 0.00000000 :BAN00038: 38 0.626943 0.816115 0.00000000 :BAN00039: 39 0.691027 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153067 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3392 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.474962 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635650 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537855847 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446582659 Ry :2S 001: 2S -59.373095898 Ry :2PP001: 2P* -51.075082726 Ry :2P 001: 2P -50.157678859 Ry :3S 001: 3S -6.040810681 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.632 0.000 0.000 552.632 :1S 002: 1S -860.281347928 Ry :2S 002: 2S -108.413410744 Ry :2PP002: 2P* -96.770006971 Ry :2P 002: 2P -94.082716865 Ry :3S 002: 3S -13.170173834 Ry :3PP002: 3P* -9.259122569 Ry :3P 002: 3P -8.890067554 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987300 0.000000 14883.124203 14889.111503 :RTO002: 2 39.159734 0.000000 34991.579436 35030.739170 :RTO003: 3 13.989629 0.000000 0.000000 13.989629 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515415 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522594 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511605 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554881 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514082 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514585 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193892 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007756 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002831 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001192 :DIS : CHARGE DISTANCE ( 0.0007756 for atom 1 spin 1) 0.0003927 :BIG check (qbig,qrms,qtot) 0.259D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000527 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001685 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.516D+01 :INFO : Number of Memory Steps 8 Skipping 27 :INFO : Reduction 0.9956 Expected 0.0218 Next 0.0193 All 0.9951 :INFO : Bounds 0.503D-01 0.200D+00 0.518D+01 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 5.159 RED 0.996 PRED 0.022 NEXT 0.019 :INFO : DMIXM and Projections 0.503D-01 0.193D-01 :DIRP : |BROYD|= 0.298D-04 |PRATT|= 0.567D-04 ANGLE= 98.7 DEGREES :DIRB : |BROYD|= 0.516D-04 |PRATT|= 0.421D-03 ANGLE= 109.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554936 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514064 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.104 0.000 0.000 -152.104 partial forces :FOR003: 3.ATOM 15.219 0.000 0.000 -15.219 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 -152.104 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.219 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 -152.104000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.219000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE956:956. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43838 *10**21 V / m**2 V20 TOT/SRF= 0.37965 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21919 0.00000 0.00000 -0.21919 0.00000 0.00000 0.00000 -0.21919 0.00000 0.00000 -0.21919 0.00000 0.00000 0.00000 0.43838 0.00000 0.00000 0.43838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59220 *10**21 V / m**2 V20 TOT/SRF= -3.97697 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29610 0.00000 0.00000 2.29610 0.00000 0.00000 0.00000 2.29610 0.00000 0.00000 2.29610 0.00000 0.00000 0.00000 -4.59220 0.00000 0.00000 -4.59220 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.665 0.000 0.000 -704.665 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.225 0.000 0.000 -15.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407054E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407054E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043849E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043849E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557604E-02 :DEN : DENSITY INTEGRALS = -5974.719431 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07628 0.54231 -0.46603 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532852 -3.5532852 -3.5453056 -3.5453056 -3.5435864 :EIG00006: -3.5417771 -2.9730537 -2.9726860 -2.1771947 -2.1771422 :EIG00011: -2.1766023 -2.1764474 -2.1757387 -2.1757387 -2.1756068 :EIG00016: -2.1756068 -2.1746387 -2.1746013 -0.4962588 -0.3966813 :EIG00021: -0.0045008 0.0911519 0.1374514 0.1374514 0.1722179 :EIG00026: 0.2337785 0.2337785 0.2730989 0.2920418 0.3466155 :EIG00031: 0.3557756 0.3557756 0.3936275 0.4766480 0.5776675 :EIG00036: 0.5776675 0.6147419 0.7286118 0.7626788 0.8250231 :EIG00041: 0.8250231 0.8257670 0.9271840 1.0981771 1.1368663 :EIG00046: 1.1368663 1.1624946 1.2070970 1.2198611 1.2198611 :EIG00051: 1.3343275 1.3741511 1.5010068 1.5085609 1.5085609 :EIG00056: 1.6338919 1.6338919 1.6410744 1.7079845 1.7079845 :EIG00061: 1.7565266 1.7741398 1.8148265 1.9704703 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123919 0.178225 2.00000000 :BAN00025: 25 0.140039 0.206251 2.00000000 :BAN00026: 26 0.181037 0.244575 2.00000000 :BAN00027: 27 0.207999 0.249509 2.00000000 :BAN00028: 28 0.215423 0.296121 2.00000000 :BAN00029: 29 0.222114 0.315097 2.00000000 :BAN00030: 30 0.231271 0.346616 1.95270319 :BAN00031: 31 0.285780 0.365519 1.89636009 :BAN00032: 32 0.285830 0.369568 1.86398038 :BAN00033: 33 0.321390 0.459640 0.17643036 :BAN00034: 34 0.322154 0.484303 0.11052599 :BAN00035: 35 0.402285 0.577668 0.00000000 :BAN00036: 36 0.402324 0.577806 0.00000000 :BAN00037: 37 0.614742 0.793123 0.00000000 :BAN00038: 38 0.626942 0.816115 0.00000000 :BAN00039: 39 0.691026 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3392 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.475274 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635721 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537874080 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446582986 Ry :2S 001: 2S -59.373096598 Ry :2PP001: 2P* -51.075083364 Ry :2P 001: 2P -50.157679502 Ry :3S 001: 3S -6.040811575 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.591 0.000 0.000 552.591 :1S 002: 1S -860.281346187 Ry :2S 002: 2S -108.413409405 Ry :2PP002: 2P* -96.770005543 Ry :2P 002: 2P -94.082715449 Ry :3S 002: 3S -13.170173817 Ry :3PP002: 3P* -9.259122552 Ry :3P 002: 3P -8.890067557 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987294 0.000000 14883.124199 14889.111493 :RTO002: 2 39.159736 0.000000 34991.579401 35030.739137 :RTO003: 3 13.989633 0.000000 0.000000 13.989633 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515383 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511604 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554936 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514064 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002828 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001193 :DIS : CHARGE DISTANCE ( 0.0007819 for atom 1 spin 1) 0.0003947 :BIG check (qbig,qrms,qtot) 0.261D-03 0.343D-03 0.395D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000530 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001697 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 28 :INFO : Reduction 1.0058 Expected 0.0193 Next 0.0188 All 1.0075 :INFO : Bounds 0.499D-01 0.200D+00 0.531D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 5.144 RED 1.006 PRED 0.019 NEXT 0.019 :INFO : DMIXM and Projections 0.499D-01 0.188D-01 :DIRP : |BROYD|= 0.761D-05 |PRATT|= 0.563D-04 ANGLE= 120.7 DEGREES :DIRB : |BROYD|= 0.154D-04 |PRATT|= 0.421D-03 ANGLE= 117.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554954 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514054 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514576 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301984 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.074 0.000 0.000 -152.074 partial forces :FOR003: 3.ATOM 15.225 0.000 0.000 -15.225 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 -152.074 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.225 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 -152.074000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.225000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE957:957. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43834 *10**21 V / m**2 V20 TOT/SRF= 0.37961 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21917 0.00000 0.00000 -0.21917 0.00000 0.00000 0.00000 -0.21917 0.00000 0.00000 -0.21917 0.00000 0.00000 0.00000 0.43834 0.00000 0.00000 0.43834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59207 *10**21 V / m**2 V20 TOT/SRF= -3.97685 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29603 0.00000 0.00000 2.29603 0.00000 0.00000 0.00000 2.29603 0.00000 0.00000 2.29603 0.00000 0.00000 0.00000 -4.59207 0.00000 0.00000 -4.59207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.656 0.000 0.000 -704.656 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.226 0.000 0.000 -15.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043865E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043865E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557602E-02 :DEN : DENSITY INTEGRALS = -5974.719400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07628 0.54231 -0.46603 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532861 -3.5532861 -3.5453065 -3.5453065 -3.5435871 :EIG00006: -3.5417777 -2.9730538 -2.9726861 -2.1771946 -2.1771421 :EIG00011: -2.1766021 -2.1764473 -2.1757386 -2.1757386 -2.1756067 :EIG00016: -2.1756067 -2.1746387 -2.1746012 -0.4962588 -0.3966812 :EIG00021: -0.0045010 0.0911515 0.1374511 0.1374511 0.1722172 :EIG00026: 0.2337783 0.2337783 0.2730985 0.2920413 0.3466147 :EIG00031: 0.3557752 0.3557752 0.3936266 0.4766478 0.5776673 :EIG00036: 0.5776673 0.6147419 0.7286116 0.7626786 0.8250230 :EIG00041: 0.8250230 0.8257670 0.9271840 1.0981771 1.1368663 :EIG00046: 1.1368663 1.1624944 1.2070968 1.2198611 1.2198611 :EIG00051: 1.3343274 1.3741512 1.5010068 1.5085608 1.5085608 :EIG00056: 1.6338919 1.6338919 1.6410744 1.7079844 1.7079844 :EIG00061: 1.7565265 1.7741399 1.8148263 1.9704702 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123919 0.178225 2.00000000 :BAN00025: 25 0.140039 0.206251 2.00000000 :BAN00026: 26 0.181037 0.244575 2.00000000 :BAN00027: 27 0.207999 0.249509 2.00000000 :BAN00028: 28 0.215422 0.296120 2.00000000 :BAN00029: 29 0.222114 0.315097 2.00000000 :BAN00030: 30 0.231271 0.346615 1.95270267 :BAN00031: 31 0.285779 0.365519 1.89636216 :BAN00032: 32 0.285830 0.369568 1.86398055 :BAN00033: 33 0.321389 0.459639 0.17642929 :BAN00034: 34 0.322153 0.484303 0.11052532 :BAN00035: 35 0.402284 0.577667 0.00000000 :BAN00036: 36 0.402323 0.577806 0.00000000 :BAN00037: 37 0.614742 0.793123 0.00000000 :BAN00038: 38 0.626942 0.816115 0.00000000 :BAN00039: 39 0.691026 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3392 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.475330 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635735 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537891398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446583818 Ry :2S 001: 2S -59.373097492 Ry :2PP001: 2P* -51.075084249 Ry :2P 001: 2P -50.157680388 Ry :3S 001: 3S -6.040812428 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.585 0.000 0.000 552.585 :1S 002: 1S -860.281345913 Ry :2S 002: 2S -108.413409161 Ry :2PP002: 2P* -96.770005291 Ry :2P 002: 2P -94.082715198 Ry :3S 002: 3S -13.170173713 Ry :3PP002: 3P* -9.259122448 Ry :3P 002: 3P -8.890067455 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987294 0.000000 14883.124200 14889.111495 :RTO002: 2 39.159733 0.000000 34991.579400 35030.739132 :RTO003: 3 13.989634 0.000000 0.000000 13.989634 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515341 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511588 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192587 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554954 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514054 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514576 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193893 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007870 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002844 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001199 :DIS : CHARGE DISTANCE ( 0.0007870 for atom 1 spin 1) 0.0003971 :BIG check (qbig,qrms,qtot) 0.262D-03 0.345D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000533 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001708 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.513D+01 :INFO : Number of Memory Steps 8 Skipping 29 :INFO : Reduction 1.0061 Expected 0.0188 Next 0.0183 All 1.0064 :INFO : Bounds 0.496D-01 0.200D+00 0.546D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 5.130 RED 1.006 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.496D-01 0.183D-01 :DIRP : |BROYD|= 0.831D-05 |PRATT|= 0.561D-04 ANGLE= 136.8 DEGREES :DIRB : |BROYD|= 0.178D-04 |PRATT|= 0.421D-03 ANGLE= 115.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514042 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514581 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301985 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.071 0.000 0.000 -152.071 partial forces :FOR003: 3.ATOM 15.226 0.000 0.000 -15.226 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 -152.071 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.226 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 -152.071000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.226000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE958:958. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34233E+00 :EFG001: EFG = 0.43839 *10**21 V / m**2 V20 TOT/SRF= 0.37966 -0.01050 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21920 0.00000 0.00000 -0.21920 0.00000 0.00000 0.00000 -0.21920 0.00000 0.00000 -0.21920 0.00000 0.00000 0.00000 0.43839 0.00000 0.00000 0.43839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14782E+00 :EFG002: EFG = -4.59192 *10**21 V / m**2 V20 TOT/SRF= -3.97672 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29596 0.00000 0.00000 2.29596 0.00000 0.00000 0.00000 2.29596 0.00000 0.00000 2.29596 0.00000 0.00000 0.00000 -4.59192 0.00000 0.00000 -4.59192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51517E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.655 0.000 0.000 -704.655 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.227 0.000 0.000 -15.227 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407073E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407073E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043885E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043885E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557602E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557602E-02 :DEN : DENSITY INTEGRALS = -5974.719359 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54231 -0.60412 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07628 0.54231 -0.46603 v5,v5c,v5x -1.37133 -0.60412 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5532872 -3.5532872 -3.5453076 -3.5453076 -3.5435882 :EIG00006: -3.5417788 -2.9730539 -2.9726862 -2.1771943 -2.1771418 :EIG00011: -2.1766018 -2.1764470 -2.1757383 -2.1757383 -2.1756064 :EIG00016: -2.1756064 -2.1746384 -2.1746010 -0.4962588 -0.3966811 :EIG00021: -0.0045012 0.0911510 0.1374506 0.1374506 0.1722164 :EIG00026: 0.2337780 0.2337780 0.2730978 0.2920405 0.3466137 :EIG00031: 0.3557746 0.3557746 0.3936255 0.4766477 0.5776670 :EIG00036: 0.5776670 0.6147419 0.7286112 0.7626784 0.8250229 :EIG00041: 0.8250229 0.8257670 0.9271839 1.0981771 1.1368663 :EIG00046: 1.1368663 1.1624942 1.2070967 1.2198611 1.2198611 :EIG00051: 1.3343274 1.3741513 1.5010067 1.5085607 1.5085607 :EIG00056: 1.6338919 1.6338919 1.6410743 1.7079842 1.7079842 :EIG00061: 1.7565265 1.7741398 1.8148261 1.9704702 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123919 0.178225 2.00000000 :BAN00025: 25 0.140038 0.206250 2.00000000 :BAN00026: 26 0.181037 0.244574 2.00000000 :BAN00027: 27 0.207999 0.249508 2.00000000 :BAN00028: 28 0.215422 0.296120 2.00000000 :BAN00029: 29 0.222114 0.315096 2.00000000 :BAN00030: 30 0.231270 0.346614 1.95270208 :BAN00031: 31 0.285778 0.365518 1.89636418 :BAN00032: 32 0.285829 0.369567 1.86398102 :BAN00033: 33 0.321388 0.459639 0.17642829 :BAN00034: 34 0.322152 0.484303 0.11052442 :BAN00035: 35 0.402283 0.577667 0.00000000 :BAN00036: 36 0.402322 0.577806 0.00000000 :BAN00037: 37 0.614742 0.793123 0.00000000 :BAN00038: 38 0.626942 0.816114 0.00000000 :BAN00039: 39 0.691026 0.862883 0.00000000 Energy to separate low and high energystates: -0.05450 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84014 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2208 0.0303 2.1456 4.3360 0.0000 1.3392 1.2492 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5070 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1349 6.1498 0.2684 0.0243 0.1886 :VZZ001: EFG INSIDE SPHERE 1 = 0.475321 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1759 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1248 1.6078 0.1382 0.0581 0.2453 0.0101 0.2675 :VZZ002: EFG INSIDE SPHERE 2 = -4.635744 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619258 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1608 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129534 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.537911874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446585248 Ry :2S 001: 2S -59.373098820 Ry :2PP001: 2P* -51.075085590 Ry :2P 001: 2P -50.157681727 Ry :3S 001: 3S -6.040813573 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.585 0.000 0.000 552.585 :1S 002: 1S -860.281345664 Ry :2S 002: 2S -108.413408893 Ry :2PP002: 2P* -96.770005026 Ry :2P 002: 2P -94.082714932 Ry :3S 002: 3S -13.170173423 Ry :3PP002: 3P* -9.259122158 Ry :3P 002: 3P -8.890067165 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987297 0.000000 14883.124205 14889.111502 :RTO002: 2 39.159725 0.000000 34991.579405 35030.739130 :RTO003: 3 13.989635 0.000000 0.000000 13.989635 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515281 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522719 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511562 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192578 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514042 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514581 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007937 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002873 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001209 :DIS : CHARGE DISTANCE ( 0.0007937 for atom 1 spin 1) 0.0004006 :BIG check (qbig,qrms,qtot) 0.265D-03 0.348D-03 0.401D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001723 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.610D+01 :INFO : Number of Memory Steps 8 Skipping 30 :INFO : Reduction 1.0090 Expected 0.0183 Next 0.1025 All 1.0086 :INFO : Bounds 0.492D-01 0.200D+00 0.976D+00 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 6.102 RED 1.009 PRED 0.018 NEXT 0.102 :INFO : DMIXM and Projections 0.492D-01 0.102D+00 :DIRP : |BROYD|= 0.966D-03 |PRATT|= 0.668D-04 ANGLE= 48.2 DEGREES :DIRB : |BROYD|= 0.185D-02 |PRATT|= 0.423D-03 ANGLE= 62.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553195 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515345 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514326 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.070 0.000 0.000 -152.070 partial forces :FOR003: 3.ATOM 15.227 0.000 0.000 -15.227 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.070 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.227 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.070000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.227000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE959:959. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34236E+00 :EFG001: EFG = 0.43989 *10**21 V / m**2 V20 TOT/SRF= 0.38096 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21995 0.00000 0.00000 -0.21995 0.00000 0.00000 0.00000 -0.21995 0.00000 0.00000 -0.21995 0.00000 0.00000 0.00000 0.43989 0.00000 0.00000 0.43989 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60806 *10**21 V / m**2 V20 TOT/SRF= -3.99070 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30403 0.00000 0.00000 2.30403 0.00000 0.00000 0.00000 2.30403 0.00000 0.00000 2.30403 0.00000 0.00000 0.00000 -4.60806 0.00000 0.00000 -4.60806 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51514E+00 :EFG003: EFG = -0.10772 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10772 0.00000 0.00000 -0.10772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.553 0.000 0.000 -704.553 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.210 0.000 0.000 -15.210 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041798E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557651E-02 :DEN : DENSITY INTEGRALS = -5974.724588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54229 -0.60403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07627 0.54229 -0.46602 v5,v5c,v5x -1.37124 -0.60403 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531461 -3.5531461 -3.5451657 -3.5451657 -3.5434745 :EIG00006: -3.5416650 -2.9730591 -2.9726914 -2.1772188 -2.1771663 :EIG00011: -2.1766262 -2.1764714 -2.1757567 -2.1757567 -2.1756249 :EIG00016: -2.1756249 -2.1746549 -2.1746175 -0.4962574 -0.3966869 :EIG00021: -0.0044818 0.0912205 0.1375127 0.1375127 0.1723320 :EIG00026: 0.2338155 0.2338155 0.2731717 0.2921294 0.3467445 :EIG00031: 0.3558446 0.3558446 0.3937632 0.4766591 0.5776974 :EIG00036: 0.5776974 0.6147430 0.7286573 0.7627010 0.8250335 :EIG00041: 0.8250335 0.8257652 0.9271893 1.0981699 1.1368646 :EIG00046: 1.1368646 1.1625115 1.2071040 1.2198614 1.2198614 :EIG00051: 1.3343268 1.3741430 1.5010163 1.5085672 1.5085672 :EIG00056: 1.6338901 1.6338901 1.6410938 1.7080079 1.7080079 :EIG00061: 1.7565321 1.7741434 1.8148551 1.9704674 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123967 0.178238 2.00000000 :BAN00025: 25 0.140072 0.206313 2.00000000 :BAN00026: 26 0.181082 0.244623 2.00000000 :BAN00027: 27 0.208042 0.249617 2.00000000 :BAN00028: 28 0.215509 0.296216 2.00000000 :BAN00029: 29 0.222175 0.315163 2.00000000 :BAN00030: 30 0.231298 0.346745 1.95278781 :BAN00031: 31 0.285886 0.365583 1.89603407 :BAN00032: 32 0.285939 0.369630 1.86393086 :BAN00033: 33 0.321498 0.459691 0.17660899 :BAN00034: 34 0.322261 0.484333 0.11063827 :BAN00035: 35 0.402381 0.577697 0.00000000 :BAN00036: 36 0.402420 0.577836 0.00000000 :BAN00037: 37 0.614743 0.793129 0.00000000 :BAN00038: 38 0.626953 0.816136 0.00000000 :BAN00039: 39 0.691051 0.862895 0.00000000 Energy to separate low and high energystates: -0.05448 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84024 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43162 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152320 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4816 6.2200 0.0303 2.1456 4.3360 0.0000 1.3391 1.2489 1.2230 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4154 0.1350 6.1490 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.468535 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852151 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6081 0.1383 0.0581 0.2454 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.634590 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0726 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1868 0.0125 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129562 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535180774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.0169161182 = 26.1326737133 sum_i Sigma_oo(i)*n(i)/2= 81.6594244634 *n/2= 81.6595240561 :EORB -0.682450839226 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446439815 Ry :2S 001: 2S -59.372952006 Ry :2PP001: 2P* -51.074938933 Ry :2P 001: 2P -50.157535061 Ry :3S 001: 3S -6.040677842 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.489 0.000 0.000 552.489 :1S 002: 1S -860.281369173 Ry :2S 002: 2S -108.413433021 Ry :2PP002: 2P* -96.770029186 Ry :2P 002: 2P -94.082739092 Ry :3S 002: 3S -13.170194048 Ry :3PP002: 3P* -9.259142768 Ry :3P 002: 3P -8.890087701 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.987005 0.000000 14883.123890 14889.110894 :RTO002: 2 39.160311 0.000000 34991.579148 35030.739460 :RTO003: 3 13.989637 0.000000 0.000000 13.989637 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7522441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514379 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193770 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553195 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515345 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514326 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000224 :DIS : CHARGE DISTANCE ( 0.0000507 for atom 1 spin 1) 0.0000290 :BIG check (qbig,qrms,qtot) 0.169D-04 0.233D-04 0.290D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88485 DISTAN 0.0000187 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000142 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 31 :INFO : Reduction 0.2521 Expected 0.1025 Next 0.9702 All 0.0943 :INFO : Bounds 0.984D-01 0.200D+00 0.103D+00 0.984D-01 :DIRM : MEMORY 8/8 RESCALE 5.277 RED 0.252 PRED 0.102 NEXT 0.970 :INFO : DMIXM and Projections 0.984D-01 0.970D+00 :DIRP : |BROYD|= 0.396D-04 |PRATT|= 0.401D-04 ANGLE= 20.6 DEGREES :DIRB : |BROYD|= 0.796D-04 |PRATT|= 0.795D-04 ANGLE= 17.9 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553196 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514332 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193738 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301822 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.064 0.000 0.000 -152.064 partial forces :FOR003: 3.ATOM 15.210 0.000 0.000 -15.210 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.210 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.210000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE960:960. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44058 *10**21 V / m**2 V20 TOT/SRF= 0.38156 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22029 0.00000 0.00000 -0.22029 0.00000 0.00000 0.00000 -0.22029 0.00000 0.00000 -0.22029 0.00000 0.00000 0.00000 0.44058 0.00000 0.00000 0.44058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60793 *10**21 V / m**2 V20 TOT/SRF= -3.99058 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30397 0.00000 0.00000 2.30397 0.00000 0.00000 0.00000 2.30397 0.00000 0.00000 2.30397 0.00000 0.00000 0.00000 -4.60793 0.00000 0.00000 -4.60793 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51515E+00 :EFG003: EFG = -0.10770 *10**21 V / m**2 V20 TOT/SRF= -0.09327 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10770 0.00000 0.00000 -0.10770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.627 0.000 0.000 -704.627 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.205 0.000 0.000 -15.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041845E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041845E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557607E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557607E-02 :DEN : DENSITY INTEGRALS = -5974.724453 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54229 -0.60403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07627 0.54229 -0.46602 v5,v5c,v5x -1.37124 -0.60403 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531490 -3.5531490 -3.5451686 -3.5451686 -3.5434783 :EIG00006: -3.5416688 -2.9730591 -2.9726914 -2.1772177 -2.1771651 :EIG00011: -2.1766251 -2.1764702 -2.1757559 -2.1757559 -2.1756240 :EIG00016: -2.1756240 -2.1746542 -2.1746167 -0.4962586 -0.3966875 :EIG00021: -0.0044827 0.0912177 0.1375103 0.1375103 0.1723287 :EIG00026: 0.2338138 0.2338138 0.2731697 0.2921266 0.3467415 :EIG00031: 0.3558423 0.3558423 0.3937603 0.4766591 0.5776969 :EIG00036: 0.5776969 0.6147425 0.7286553 0.7627006 0.8250333 :EIG00041: 0.8250333 0.8257653 0.9271891 1.0981714 1.1368644 :EIG00046: 1.1368644 1.1625119 1.2071043 1.2198615 1.2198615 :EIG00051: 1.3343274 1.3741427 1.5010154 1.5085675 1.5085675 :EIG00056: 1.6338903 1.6338903 1.6410909 1.7080067 1.7080067 :EIG00061: 1.7565327 1.7741423 1.8148546 1.9704684 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123964 0.178237 2.00000000 :BAN00025: 25 0.140071 0.206311 2.00000000 :BAN00026: 26 0.181080 0.244621 2.00000000 :BAN00027: 27 0.208040 0.249614 2.00000000 :BAN00028: 28 0.215506 0.296213 2.00000000 :BAN00029: 29 0.222172 0.315161 2.00000000 :BAN00030: 30 0.231296 0.346742 1.95278626 :BAN00031: 31 0.285883 0.365580 1.89603898 :BAN00032: 32 0.285936 0.369628 1.86393397 :BAN00033: 33 0.321494 0.459690 0.17660488 :BAN00034: 34 0.322258 0.484333 0.11063591 :BAN00035: 35 0.402379 0.577697 0.00000000 :BAN00036: 36 0.402417 0.577835 0.00000000 :BAN00037: 37 0.614742 0.793129 0.00000000 :BAN00038: 38 0.626953 0.816135 0.00000000 :BAN00039: 39 0.691050 0.862894 0.00000000 Energy to separate low and high energystates: -0.05448 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84024 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153424 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4814 6.2213 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2235 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1349 6.1503 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.497423 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851746 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.620803 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129487 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535763565 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446448659 Ry :2S 001: 2S -59.372956369 Ry :2PP001: 2P* -51.074943818 Ry :2P 001: 2P -50.157539900 Ry :3S 001: 3S -6.040680903 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.522 0.000 0.000 552.522 :1S 002: 1S -860.281366847 Ry :2S 002: 2S -108.413430965 Ry :2PP002: 2P* -96.770027073 Ry :2P 002: 2P -94.082736986 Ry :3S 002: 3S -13.170193011 Ry :3PP002: 3P* -9.259141744 Ry :3P 002: 3P -8.890086698 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986608 0.000000 14883.123961 14889.110569 :RTO002: 2 39.159722 0.000000 34991.579144 35030.738866 :RTO003: 3 13.989593 0.000000 0.000000 13.989593 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510321 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192038 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553196 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514332 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193738 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009487 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003713 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001588 :DIS : CHARGE DISTANCE ( 0.0009487 for atom 1 spin 1) 0.0004929 :BIG check (qbig,qrms,qtot) 0.316D-03 0.421D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88484 DISTAN 0.0000650 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002048 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 32 :INFO : Reduction 10.5227 Expected 0.9702 Next 0.0768 All 12.6067 :INFO : Bounds 0.492D-01 0.200D+00 0.130D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 5.294 RED 10.523 PRED 0.970 NEXT 0.077 :INFO : DMIXM and Projections 0.492D-01 0.768D-01 :DIRP : |BROYD|= 0.317D-04 |PRATT|= 0.700D-04 ANGLE= 81.6 DEGREES :DIRB : |BROYD|= 0.673D-04 |PRATT|= 0.501D-03 ANGLE= 118.0 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553238 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515305 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514339 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300714 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.105 0.000 0.000 -152.105 partial forces :FOR003: 3.ATOM 15.205 0.000 0.000 -15.205 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.105 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.205 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.105000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.205000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE961:961. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34236E+00 :EFG001: EFG = 0.44009 *10**21 V / m**2 V20 TOT/SRF= 0.38113 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22004 0.00000 0.00000 -0.22004 0.00000 0.00000 0.00000 -0.22004 0.00000 0.00000 -0.22004 0.00000 0.00000 0.00000 0.44009 0.00000 0.00000 0.44009 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60768 *10**21 V / m**2 V20 TOT/SRF= -3.99037 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30384 0.00000 0.00000 2.30384 0.00000 0.00000 0.00000 2.30384 0.00000 0.00000 2.30384 0.00000 0.00000 0.00000 -4.60768 0.00000 0.00000 -4.60768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51515E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.597 0.000 0.000 -704.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.208 0.000 0.000 -15.208 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557631E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557631E-02 :DEN : DENSITY INTEGRALS = -5974.724400 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54229 -0.60403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07627 0.54229 -0.46602 v5,v5c,v5x -1.37124 -0.60403 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531511 -3.5531511 -3.5451708 -3.5451708 -3.5434791 :EIG00006: -3.5416696 -2.9730589 -2.9726912 -2.1772176 -2.1771651 :EIG00011: -2.1766250 -2.1764701 -2.1757558 -2.1757558 -2.1756239 :EIG00016: -2.1756239 -2.1746540 -2.1746166 -0.4962580 -0.3966870 :EIG00021: -0.0044827 0.0912173 0.1375099 0.1375099 0.1723274 :EIG00026: 0.2338138 0.2338138 0.2731689 0.2921259 0.3467396 :EIG00031: 0.3558417 0.3558417 0.3937582 0.4766589 0.5776965 :EIG00036: 0.5776965 0.6147427 0.7286551 0.7627003 0.8250332 :EIG00041: 0.8250332 0.8257653 0.9271891 1.0981708 1.1368646 :EIG00046: 1.1368646 1.1625112 1.2071041 1.2198615 1.2198615 :EIG00051: 1.3343271 1.3741430 1.5010156 1.5085672 1.5085672 :EIG00056: 1.6338902 1.6338902 1.6410919 1.7080067 1.7080067 :EIG00061: 1.7565323 1.7741428 1.8148541 1.9704680 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123964 0.178237 2.00000000 :BAN00025: 25 0.140071 0.206310 2.00000000 :BAN00026: 26 0.181080 0.244621 2.00000000 :BAN00027: 27 0.208040 0.249613 2.00000000 :BAN00028: 28 0.215505 0.296212 2.00000000 :BAN00029: 29 0.222172 0.315160 2.00000000 :BAN00030: 30 0.231297 0.346740 1.95278472 :BAN00031: 31 0.285882 0.365580 1.89604539 :BAN00032: 32 0.285934 0.369627 1.86393369 :BAN00033: 33 0.321493 0.459689 0.17660205 :BAN00034: 34 0.322257 0.484332 0.11063414 :BAN00035: 35 0.402378 0.577696 0.00000000 :BAN00036: 36 0.402416 0.577835 0.00000000 :BAN00037: 37 0.614743 0.793129 0.00000000 :BAN00038: 38 0.626953 0.816135 0.00000000 :BAN00039: 39 0.691050 0.862895 0.00000000 Energy to separate low and high energystates: -0.05448 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84024 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153432 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4814 6.2213 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2235 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1349 6.1503 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.497809 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851742 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.620774 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535791904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446447204 Ry :2S 001: 2S -59.372957589 Ry :2PP001: 2P* -51.074944723 Ry :2P 001: 2P -50.157540832 Ry :3S 001: 3S -6.040682756 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.511 0.000 0.000 552.511 :1S 002: 1S -860.281367501 Ry :2S 002: 2S -108.413431441 Ry :2PP002: 2P* -96.770027584 Ry :2P 002: 2P -94.082737492 Ry :3S 002: 3S -13.170192937 Ry :3PP002: 3P* -9.259141664 Ry :3P 002: 3P -8.890086606 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986603 0.000000 14883.123926 14889.110529 :RTO002: 2 39.159704 0.000000 34991.579154 35030.738858 :RTO003: 3 13.989591 0.000000 0.000000 13.989591 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511867 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510285 :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= 6.7553238 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515305 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514339 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009627 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003758 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001592 :DIS : CHARGE DISTANCE ( 0.0009627 for atom 1 spin 1) 0.0004992 :BIG check (qbig,qrms,qtot) 0.321D-03 0.427D-03 0.499D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88484 DISTAN 0.0000651 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002078 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.530D+01 :INFO : Number of Memory Steps 8 Skipping 33 :INFO : Reduction 1.0087 Expected 0.0768 Next 0.0322 All 1.0145 :INFO : Bounds 0.485D-01 0.200D+00 0.311D+01 0.485D-01 :DIRM : MEMORY 8/8 RESCALE 5.299 RED 1.009 PRED 0.077 NEXT 0.032 :INFO : DMIXM and Projections 0.485D-01 0.322D-01 :DIRP : |BROYD|= 0.252D-03 |PRATT|= 0.693D-04 ANGLE= 86.0 DEGREES :DIRB : |BROYD|= 0.515D-03 |PRATT|= 0.502D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553142 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514286 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193728 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300716 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.086 0.000 0.000 -152.086 partial forces :FOR003: 3.ATOM 15.208 0.000 0.000 -15.208 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.086 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.208 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.208000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE962:962. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34234E+00 :EFG001: EFG = 0.44472 *10**21 V / m**2 V20 TOT/SRF= 0.38514 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22236 0.00000 0.00000 -0.22236 0.00000 0.00000 0.00000 -0.22236 0.00000 0.00000 -0.22236 0.00000 0.00000 0.00000 0.44472 0.00000 0.00000 0.44472 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60755 *10**21 V / m**2 V20 TOT/SRF= -3.99026 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30378 0.00000 0.00000 2.30378 0.00000 0.00000 0.00000 2.30378 0.00000 0.00000 2.30378 0.00000 0.00000 0.00000 -4.60755 0.00000 0.00000 -4.60755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51515E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.617 0.000 0.000 -704.617 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.198 0.000 0.000 -15.198 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557388E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557388E-02 :DEN : DENSITY INTEGRALS = -5974.724464 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54230 -0.60404 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07628 0.54230 -0.46603 v5,v5c,v5x -1.37125 -0.60404 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531423 -3.5531423 -3.5451618 -3.5451618 -3.5434819 :EIG00006: -3.5416724 -2.9730673 -2.9726996 -2.1772158 -2.1771633 :EIG00011: -2.1766233 -2.1764684 -2.1757556 -2.1757556 -2.1756237 :EIG00016: -2.1756237 -2.1746543 -2.1746168 -0.4962621 -0.3966898 :EIG00021: -0.0044855 0.0912168 0.1375091 0.1375091 0.1723320 :EIG00026: 0.2338127 0.2338127 0.2731691 0.2921258 0.3467475 :EIG00031: 0.3558418 0.3558418 0.3937676 0.4766580 0.5776980 :EIG00036: 0.5776980 0.6147402 0.7286550 0.7627010 0.8250326 :EIG00041: 0.8250326 0.8257662 0.9271877 1.0981731 1.1368637 :EIG00046: 1.1368637 1.1625129 1.2071028 1.2198614 1.2198614 :EIG00051: 1.3343291 1.3741418 1.5010127 1.5085675 1.5085675 :EIG00056: 1.6338904 1.6338904 1.6410850 1.7080052 1.7080052 :EIG00061: 1.7565344 1.7741396 1.8148555 1.9704690 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123963 0.178237 2.00000000 :BAN00025: 25 0.140071 0.206311 2.00000000 :BAN00026: 26 0.181081 0.244619 2.00000000 :BAN00027: 27 0.208041 0.249616 2.00000000 :BAN00028: 28 0.215505 0.296212 2.00000000 :BAN00029: 29 0.222169 0.315160 2.00000000 :BAN00030: 30 0.231292 0.346748 1.95279364 :BAN00031: 31 0.285883 0.365580 1.89600586 :BAN00032: 32 0.285936 0.369627 1.86393763 :BAN00033: 33 0.321495 0.459691 0.17662011 :BAN00034: 34 0.322258 0.484332 0.11064275 :BAN00035: 35 0.402381 0.577698 0.00000000 :BAN00036: 36 0.402420 0.577837 0.00000000 :BAN00037: 37 0.614740 0.793129 0.00000000 :BAN00038: 38 0.626954 0.816134 0.00000000 :BAN00039: 39 0.691051 0.862893 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84024 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2213 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1349 6.1503 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.494398 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851754 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621348 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535754972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446474540 Ry :2S 001: 2S -59.372959483 Ry :2PP001: 2P* -51.074949595 Ry :2P 001: 2P -50.157545441 Ry :3S 001: 3S -6.040677037 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 -860.281357979 Ry :2S 002: 2S -108.413423681 Ry :2PP002: 2P* -96.770019439 Ry :2P 002: 2P -94.082729399 Ry :3S 002: 3S -13.170191866 Ry :3PP002: 3P* -9.259140647 Ry :3P 002: 3P -8.890085717 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986647 0.000000 14883.124334 14889.110981 :RTO002: 2 39.159807 0.000000 34991.579103 35030.738911 :RTO003: 3 13.989651 0.000000 0.000000 13.989651 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512106 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526031 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510403 :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= 6.7553142 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514286 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193728 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003569 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001601 :DIS : CHARGE DISTANCE ( 0.0009053 for atom 1 spin 1) 0.0004741 :BIG check (qbig,qrms,qtot) 0.302D-03 0.403D-03 0.474D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88481 DISTAN 0.0000637 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001950 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 34 :INFO : Reduction 0.9583 Expected 0.0322 Next 0.0288 All 0.9388 :INFO : Bounds 0.516D-01 0.200D+00 0.348D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 5.288 RED 0.958 PRED 0.032 NEXT 0.029 :INFO : DMIXM and Projections 0.516D-01 0.288D-01 :DIRP : |BROYD|= 0.422D-04 |PRATT|= 0.720D-04 ANGLE= 79.5 DEGREES :DIRB : |BROYD|= 0.625D-04 |PRATT|= 0.501D-03 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515432 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300712 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.144 0.000 0.000 -152.144 partial forces :FOR003: 3.ATOM 15.198 0.000 0.000 -15.198 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.144 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.198 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.144000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.198000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE963:963. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44480 *10**21 V / m**2 V20 TOT/SRF= 0.38521 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22240 0.00000 0.00000 -0.22240 0.00000 0.00000 0.00000 -0.22240 0.00000 0.00000 -0.22240 0.00000 0.00000 0.00000 0.44480 0.00000 0.00000 0.44480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60723 *10**21 V / m**2 V20 TOT/SRF= -3.98998 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30362 0.00000 0.00000 2.30362 0.00000 0.00000 0.00000 2.30362 0.00000 0.00000 2.30362 0.00000 0.00000 0.00000 -4.60723 0.00000 0.00000 -4.60723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51515E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.511 0.000 0.000 -704.511 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.205 0.000 0.000 -15.205 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557348E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557348E-02 :DEN : DENSITY INTEGRALS = -5974.724564 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54230 -0.60403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07627 0.54230 -0.46603 v5,v5c,v5x -1.37124 -0.60403 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531392 -3.5531392 -3.5451587 -3.5451587 -3.5434791 :EIG00006: -3.5416696 -2.9730698 -2.9727022 -2.1772163 -2.1771638 :EIG00011: -2.1766238 -2.1764689 -2.1757564 -2.1757564 -2.1756245 :EIG00016: -2.1756245 -2.1746552 -2.1746178 -0.4962619 -0.3966899 :EIG00021: -0.0044859 0.0912184 0.1375110 0.1375110 0.1723347 :EIG00026: 0.2338139 0.2338139 0.2731707 0.2921283 0.3467506 :EIG00031: 0.3558436 0.3558436 0.3937707 0.4766572 0.5776987 :EIG00036: 0.5776987 0.6147400 0.7286565 0.7627014 0.8250322 :EIG00041: 0.8250322 0.8257668 0.9271875 1.0981718 1.1368638 :EIG00046: 1.1368638 1.1625122 1.2071015 1.2198612 1.2198612 :EIG00051: 1.3343291 1.3741421 1.5010125 1.5085670 1.5085670 :EIG00056: 1.6338901 1.6338901 1.6410863 1.7080056 1.7080056 :EIG00061: 1.7565343 1.7741404 1.8148555 1.9704677 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123964 0.178238 2.00000000 :BAN00025: 25 0.140072 0.206312 2.00000000 :BAN00026: 26 0.181082 0.244621 2.00000000 :BAN00027: 27 0.208042 0.249619 2.00000000 :BAN00028: 28 0.215508 0.296215 2.00000000 :BAN00029: 29 0.222171 0.315161 2.00000000 :BAN00030: 30 0.231293 0.346751 1.95279588 :BAN00031: 31 0.285886 0.365581 1.89599824 :BAN00032: 32 0.285939 0.369628 1.86393562 :BAN00033: 33 0.321497 0.459692 0.17662435 :BAN00034: 34 0.322261 0.484332 0.11064591 :BAN00035: 35 0.402384 0.577699 0.00000000 :BAN00036: 36 0.402422 0.577837 0.00000000 :BAN00037: 37 0.614740 0.793129 0.00000000 :BAN00038: 38 0.626953 0.816134 0.00000000 :BAN00039: 39 0.691051 0.862893 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84025 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153390 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2212 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1349 6.1503 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.494329 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851762 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621479 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535704608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446474099 Ry :2S 001: 2S -59.372956693 Ry :2PP001: 2P* -51.074947058 Ry :2P 001: 2P -50.157542883 Ry :3S 001: 3S -6.040673979 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.407 0.000 0.000 552.407 :1S 002: 1S -860.281357307 Ry :2S 002: 2S -108.413423266 Ry :2PP002: 2P* -96.770018960 Ry :2P 002: 2P -94.082728927 Ry :3S 002: 3S -13.170192588 Ry :3PP002: 3P* -9.259141368 Ry :3P 002: 3P -8.890086456 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986634 0.000000 14883.124363 14889.110997 :RTO002: 2 39.159829 0.000000 34991.579098 35030.738927 :RTO003: 3 13.989665 0.000000 0.000000 13.989665 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512287 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192047 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515432 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008877 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001561 :DIS : CHARGE DISTANCE ( 0.0008877 for atom 1 spin 1) 0.0004640 :BIG check (qbig,qrms,qtot) 0.296D-03 0.394D-03 0.464D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88480 DISTAN 0.0000621 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001910 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 35 :INFO : Reduction 0.9772 Expected 0.0288 Next 0.0212 All 0.9797 :INFO : Bounds 0.527D-01 0.200D+00 0.472D+01 0.527D-01 :DIRM : MEMORY 8/8 RESCALE 5.279 RED 0.977 PRED 0.029 NEXT 0.021 :INFO : DMIXM and Projections 0.527D-01 0.212D-01 :DIRP : |BROYD|= 0.563D-04 |PRATT|= 0.716D-04 ANGLE= 71.4 DEGREES :DIRB : |BROYD|= 0.797D-04 |PRATT|= 0.501D-03 ANGLE= 73.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553188 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515462 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514243 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300707 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.104 0.000 0.000 -152.104 partial forces :FOR003: 3.ATOM 15.205 0.000 0.000 -15.205 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.104 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.205 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.104000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.205000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE964:964. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44476 *10**21 V / m**2 V20 TOT/SRF= 0.38517 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22238 0.00000 0.00000 -0.22238 0.00000 0.00000 0.00000 -0.22238 0.00000 0.00000 -0.22238 0.00000 0.00000 0.00000 0.44476 0.00000 0.00000 0.44476 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60641 *10**21 V / m**2 V20 TOT/SRF= -3.98927 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30321 0.00000 0.00000 2.30321 0.00000 0.00000 0.00000 2.30321 0.00000 0.00000 2.30321 0.00000 0.00000 0.00000 -4.60641 0.00000 0.00000 -4.60641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51515E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.341 0.000 0.000 -704.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.217 0.000 0.000 -15.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405532E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405532E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042125E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042125E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557295E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557295E-02 :DEN : DENSITY INTEGRALS = -5974.724684 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54230 -0.60403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07627 0.54230 -0.46603 v5,v5c,v5x -1.37124 -0.60403 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531337 -3.5531337 -3.5451531 -3.5451531 -3.5434733 :EIG00006: -3.5416638 -2.9730734 -2.9727057 -2.1772180 -2.1771655 :EIG00011: -2.1766255 -2.1764706 -2.1757586 -2.1757586 -2.1756267 :EIG00016: -2.1756267 -2.1746576 -2.1746202 -0.4962612 -0.3966899 :EIG00021: -0.0044863 0.0912215 0.1375147 0.1375147 0.1723397 :EIG00026: 0.2338163 0.2338163 0.2731739 0.2921331 0.3467559 :EIG00031: 0.3558472 0.3558472 0.3937761 0.4766561 0.5777000 :EIG00036: 0.5777000 0.6147398 0.7286592 0.7627023 0.8250316 :EIG00041: 0.8250316 0.8257677 0.9271873 1.0981693 1.1368639 :EIG00046: 1.1368639 1.1625110 1.2070993 1.2198607 1.2198607 :EIG00051: 1.3343288 1.3741427 1.5010125 1.5085661 1.5085661 :EIG00056: 1.6338896 1.6338896 1.6410890 1.7080066 1.7080066 :EIG00061: 1.7565342 1.7741419 1.8148557 1.9704656 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123967 0.178239 2.00000000 :BAN00025: 25 0.140074 0.206314 2.00000000 :BAN00026: 26 0.181084 0.244624 2.00000000 :BAN00027: 27 0.208044 0.249624 2.00000000 :BAN00028: 28 0.215512 0.296220 2.00000000 :BAN00029: 29 0.222174 0.315164 2.00000000 :BAN00030: 30 0.231294 0.346757 1.95279946 :BAN00031: 31 0.285891 0.365585 1.89598681 :BAN00032: 32 0.285944 0.369632 1.86393166 :BAN00033: 33 0.321503 0.459694 0.17663076 :BAN00034: 34 0.322266 0.484332 0.11065130 :BAN00035: 35 0.402388 0.577700 0.00000000 :BAN00036: 36 0.402426 0.577839 0.00000000 :BAN00037: 37 0.614740 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816136 0.00000000 :BAN00039: 39 0.691052 0.862895 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84025 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153352 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2212 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1350 6.1502 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.494508 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621665 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535615538 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446471414 Ry :2S 001: 2S -59.372950996 Ry :2PP001: 2P* -51.074941684 Ry :2P 001: 2P -50.157537480 Ry :3S 001: 3S -6.040668274 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.306 0.000 0.000 552.306 :1S 002: 1S -860.281359872 Ry :2S 002: 2S -108.413425533 Ry :2PP002: 2P* -96.770021263 Ry :2P 002: 2P -94.082731225 Ry :3S 002: 3S -13.170194747 Ry :3PP002: 3P* -9.259143514 Ry :3P 002: 3P -8.890088595 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986609 0.000000 14883.124387 14889.110996 :RTO002: 2 39.159859 0.000000 34991.579160 35030.739020 :RTO003: 3 13.989684 0.000000 0.000000 13.989684 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512625 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525445 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510624 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553188 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515462 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514243 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003339 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001480 :DIS : CHARGE DISTANCE ( 0.0008565 for atom 1 spin 1) 0.0004461 :BIG check (qbig,qrms,qtot) 0.286D-03 0.380D-03 0.446D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88480 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001840 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 36 :INFO : Reduction 0.9581 Expected 0.0212 Next 0.0157 All 0.9633 :INFO : Bounds 0.547D-01 0.200D+00 0.635D+01 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 5.274 RED 0.958 PRED 0.021 NEXT 0.016 :INFO : DMIXM and Projections 0.547D-01 0.157D-01 :DIRP : |BROYD|= 0.340D-04 |PRATT|= 0.707D-04 ANGLE= 67.1 DEGREES :DIRB : |BROYD|= 0.800D-04 |PRATT|= 0.501D-03 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515496 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514235 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300698 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.035 0.000 0.000 -152.035 partial forces :FOR003: 3.ATOM 15.217 0.000 0.000 -15.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.035 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.035000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.217000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE965:965. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44536 *10**21 V / m**2 V20 TOT/SRF= 0.38569 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22268 0.00000 0.00000 -0.22268 0.00000 0.00000 0.00000 -0.22268 0.00000 0.00000 -0.22268 0.00000 0.00000 0.00000 0.44536 0.00000 0.00000 0.44536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60561 *10**21 V / m**2 V20 TOT/SRF= -3.98858 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30281 0.00000 0.00000 2.30281 0.00000 0.00000 0.00000 2.30281 0.00000 0.00000 2.30281 0.00000 0.00000 0.00000 -4.60561 0.00000 0.00000 -4.60561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51515E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.327 0.000 0.000 -704.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.216 0.000 0.000 -15.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042257E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557265E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557265E-02 :DEN : DENSITY INTEGRALS = -5974.724645 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54230 -0.60403 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07626 0.54230 -0.46603 v5,v5c,v5x -1.37124 -0.60403 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531298 -3.5531298 -3.5451492 -3.5451492 -3.5434700 :EIG00006: -3.5416605 -2.9730743 -2.9727066 -2.1772199 -2.1771674 :EIG00011: -2.1766274 -2.1764725 -2.1757608 -2.1757608 -2.1756289 :EIG00016: -2.1756289 -2.1746599 -2.1746224 -0.4962611 -0.3966899 :EIG00021: -0.0044861 0.0912232 0.1375166 0.1375166 0.1723428 :EIG00026: 0.2338175 0.2338175 0.2731760 0.2921357 0.3467596 :EIG00031: 0.3558492 0.3558492 0.3937799 0.4766560 0.5777011 :EIG00036: 0.5777011 0.6147394 0.7286604 0.7627029 0.8250316 :EIG00041: 0.8250316 0.8257679 0.9271872 1.0981686 1.1368637 :EIG00046: 1.1368637 1.1625109 1.2070987 1.2198606 1.2198606 :EIG00051: 1.3343289 1.3741426 1.5010124 1.5085662 1.5085662 :EIG00056: 1.6338894 1.6338894 1.6410892 1.7080070 1.7080070 :EIG00061: 1.7565343 1.7741419 1.8148563 1.9704651 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123968 0.178240 2.00000000 :BAN00025: 25 0.140075 0.206316 2.00000000 :BAN00026: 26 0.181086 0.244626 2.00000000 :BAN00027: 27 0.208046 0.249627 2.00000000 :BAN00028: 28 0.215514 0.296223 2.00000000 :BAN00029: 29 0.222176 0.315166 2.00000000 :BAN00030: 30 0.231294 0.346760 1.95280225 :BAN00031: 31 0.285894 0.365587 1.89597830 :BAN00032: 32 0.285947 0.369634 1.86393076 :BAN00033: 33 0.321506 0.459695 0.17663577 :BAN00034: 34 0.322269 0.484332 0.11065497 :BAN00035: 35 0.402390 0.577701 0.00000000 :BAN00036: 36 0.402429 0.577840 0.00000000 :BAN00037: 37 0.614739 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816136 0.00000000 :BAN00039: 39 0.691052 0.862895 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84025 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2212 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1350 6.1502 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.494386 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851784 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621746 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535572168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446472069 Ry :2S 001: 2S -59.372947820 Ry :2PP001: 2P* -51.074938961 Ry :2P 001: 2P -50.157534718 Ry :3S 001: 3S -6.040664404 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.297 0.000 0.000 552.297 :1S 002: 1S -860.281365729 Ry :2S 002: 2S -108.413430281 Ry :2PP002: 2P* -96.770026219 Ry :2P 002: 2P -94.082736153 Ry :3S 002: 3S -13.170196960 Ry :3PP002: 3P* -9.259145711 Ry :3P 002: 3P -8.890090749 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986603 0.000000 14883.124420 14889.111023 :RTO002: 2 39.159880 0.000000 34991.579299 35030.739179 :RTO003: 3 13.989688 0.000000 0.000000 13.989688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525224 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510702 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192155 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515496 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514235 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003267 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001435 :DIS : CHARGE DISTANCE ( 0.0008330 for atom 1 spin 1) 0.0004344 :BIG check (qbig,qrms,qtot) 0.278D-03 0.370D-03 0.434D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000576 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001788 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 37 :INFO : Reduction 0.9726 Expected 0.0157 Next 0.0156 All 0.9718 :INFO : Bounds 0.563D-01 0.200D+00 0.643D+01 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 5.267 RED 0.973 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.563D-01 0.156D-01 :DIRP : |BROYD|= 0.163D-04 |PRATT|= 0.707D-04 ANGLE= 68.1 DEGREES :DIRB : |BROYD|= 0.414D-04 |PRATT|= 0.501D-03 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514230 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193687 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300694 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.030 0.000 0.000 -152.030 partial forces :FOR003: 3.ATOM 15.216 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.030 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.030000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.216000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE966:966. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44580 *10**21 V / m**2 V20 TOT/SRF= 0.38607 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22290 0.00000 0.00000 -0.22290 0.00000 0.00000 0.00000 -0.22290 0.00000 0.00000 -0.22290 0.00000 0.00000 0.00000 0.44580 0.00000 0.00000 0.44580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60527 *10**21 V / m**2 V20 TOT/SRF= -3.98828 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30264 0.00000 0.00000 2.30264 0.00000 0.00000 0.00000 2.30264 0.00000 0.00000 2.30264 0.00000 0.00000 0.00000 -4.60527 0.00000 0.00000 -4.60527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51514E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.338 0.000 0.000 -704.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.215 0.000 0.000 -15.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405435E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405435E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042318E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042318E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557253E-02 :DEN : DENSITY INTEGRALS = -5974.724647 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54230 -0.60402 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07626 0.54230 -0.46603 v5,v5c,v5x -1.37124 -0.60402 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531274 -3.5531274 -3.5451468 -3.5451468 -3.5434685 :EIG00006: -3.5416590 -2.9730744 -2.9727067 -2.1772207 -2.1771682 :EIG00011: -2.1766282 -2.1764734 -2.1757617 -2.1757617 -2.1756298 :EIG00016: -2.1756298 -2.1746609 -2.1746234 -0.4962612 -0.3966900 :EIG00021: -0.0044859 0.0912243 0.1375175 0.1375175 0.1723448 :EIG00026: 0.2338181 0.2338181 0.2731770 0.2921369 0.3467619 :EIG00031: 0.3558502 0.3558502 0.3937822 0.4766561 0.5777017 :EIG00036: 0.5777017 0.6147393 0.7286610 0.7627032 0.8250317 :EIG00041: 0.8250317 0.8257678 0.9271872 1.0981685 1.1368635 :EIG00046: 1.1368635 1.1625110 1.2070986 1.2198606 1.2198606 :EIG00051: 1.3343289 1.3741425 1.5010125 1.5085663 1.5085663 :EIG00056: 1.6338893 1.6338893 1.6410892 1.7080073 1.7080073 :EIG00061: 1.7565343 1.7741417 1.8148568 1.9704650 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123969 0.178240 2.00000000 :BAN00025: 25 0.140075 0.206317 2.00000000 :BAN00026: 26 0.181087 0.244626 2.00000000 :BAN00027: 27 0.208046 0.249629 2.00000000 :BAN00028: 28 0.215515 0.296224 2.00000000 :BAN00029: 29 0.222177 0.315167 2.00000000 :BAN00030: 30 0.231294 0.346763 1.95280377 :BAN00031: 31 0.285895 0.365588 1.89597073 :BAN00032: 32 0.285949 0.369635 1.86392970 :BAN00033: 33 0.321508 0.459696 0.17663902 :BAN00034: 34 0.322271 0.484333 0.11065678 :BAN00035: 35 0.402392 0.577702 0.00000000 :BAN00036: 36 0.402430 0.577840 0.00000000 :BAN00037: 37 0.614739 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816136 0.00000000 :BAN00039: 39 0.691053 0.862895 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84025 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153318 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2212 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1350 6.1502 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.494147 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851788 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621760 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129496 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535541442 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446472165 Ry :2S 001: 2S -59.372946121 Ry :2PP001: 2P* -51.074937481 Ry :2P 001: 2P -50.157533219 Ry :3S 001: 3S -6.040662225 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.303 0.000 0.000 552.303 :1S 002: 1S -860.281368282 Ry :2S 002: 2S -108.413432352 Ry :2PP002: 2P* -96.770028381 Ry :2P 002: 2P -94.082738304 Ry :3S 002: 3S -13.170197912 Ry :3PP002: 3P* -9.259146658 Ry :3P 002: 3P -8.890091678 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986601 0.000000 14883.124438 14889.111039 :RTO002: 2 39.159891 0.000000 34991.579360 35030.739251 :RTO003: 3 13.989688 0.000000 0.000000 13.989688 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512952 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525104 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510745 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192174 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514230 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193687 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008197 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001413 :DIS : CHARGE DISTANCE ( 0.0008197 for atom 1 spin 1) 0.0004279 :BIG check (qbig,qrms,qtot) 0.273D-03 0.364D-03 0.428D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000568 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001759 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 38 :INFO : Reduction 0.9850 Expected 0.0156 Next 0.0161 All 0.9837 :INFO : Bounds 0.572D-01 0.200D+00 0.619D+01 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 5.259 RED 0.985 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.572D-01 0.161D-01 :DIRP : |BROYD|= 0.544D-05 |PRATT|= 0.708D-04 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.216D-04 |PRATT|= 0.501D-03 ANGLE= 57.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553111 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515536 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514224 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193685 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300692 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.035 0.000 0.000 -152.035 partial forces :FOR003: 3.ATOM 15.215 0.000 0.000 -15.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.035 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.035000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.215000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE967:967. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44604 *10**21 V / m**2 V20 TOT/SRF= 0.38628 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22302 0.00000 0.00000 -0.22302 0.00000 0.00000 0.00000 -0.22302 0.00000 0.00000 -0.22302 0.00000 0.00000 0.00000 0.44604 0.00000 0.00000 0.44604 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60516 *10**21 V / m**2 V20 TOT/SRF= -3.98818 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30258 0.00000 0.00000 2.30258 0.00000 0.00000 0.00000 2.30258 0.00000 0.00000 2.30258 0.00000 0.00000 0.00000 -4.60516 0.00000 0.00000 -4.60516 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51514E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.331 0.000 0.000 -704.331 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.215 0.000 0.000 -15.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042340E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042340E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557246E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557246E-02 :DEN : DENSITY INTEGRALS = -5974.724704 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54230 -0.60402 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07626 0.54230 -0.46603 v5,v5c,v5x -1.37123 -0.60402 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531253 -3.5531253 -3.5451447 -3.5451447 -3.5434674 :EIG00006: -3.5416578 -2.9730745 -2.9727069 -2.1772211 -2.1771685 :EIG00011: -2.1766286 -2.1764737 -2.1757621 -2.1757621 -2.1756302 :EIG00016: -2.1756302 -2.1746612 -2.1746237 -0.4962611 -0.3966901 :EIG00021: -0.0044857 0.0912255 0.1375183 0.1375183 0.1723466 :EIG00026: 0.2338186 0.2338186 0.2731777 0.2921379 0.3467640 :EIG00031: 0.3558511 0.3558511 0.3937843 0.4766561 0.5777020 :EIG00036: 0.5777020 0.6147392 0.7286618 0.7627033 0.8250319 :EIG00041: 0.8250319 0.8257676 0.9271872 1.0981682 1.1368634 :EIG00046: 1.1368634 1.1625110 1.2070984 1.2198605 1.2198605 :EIG00051: 1.3343289 1.3741424 1.5010127 1.5085663 1.5085663 :EIG00056: 1.6338892 1.6338892 1.6410896 1.7080076 1.7080076 :EIG00061: 1.7565342 1.7741417 1.8148572 1.9704648 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123969 0.178240 2.00000000 :BAN00025: 25 0.140076 0.206317 2.00000000 :BAN00026: 26 0.181087 0.244627 2.00000000 :BAN00027: 27 0.208047 0.249630 2.00000000 :BAN00028: 28 0.215517 0.296225 2.00000000 :BAN00029: 29 0.222178 0.315168 2.00000000 :BAN00030: 30 0.231295 0.346765 1.95280537 :BAN00031: 31 0.285897 0.365588 1.89596421 :BAN00032: 32 0.285951 0.369635 1.86392897 :BAN00033: 33 0.321509 0.459696 0.17664290 :BAN00034: 34 0.322272 0.484333 0.11065856 :BAN00035: 35 0.402393 0.577702 0.00000000 :BAN00036: 36 0.402431 0.577840 0.00000000 :BAN00037: 37 0.614739 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816137 0.00000000 :BAN00039: 39 0.691053 0.862895 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84026 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153307 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2212 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1350 6.1502 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.493892 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621759 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129496 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535505799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446471181 Ry :2S 001: 2S -59.372944564 Ry :2PP001: 2P* -51.074935996 Ry :2P 001: 2P -50.157531727 Ry :3S 001: 3S -6.040660425 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.299 0.000 0.000 552.299 :1S 002: 1S -860.281368563 Ry :2S 002: 2S -108.413432623 Ry :2PP002: 2P* -96.770028652 Ry :2P 002: 2P -94.082738575 Ry :3S 002: 3S -13.170198248 Ry :3PP002: 3P* -9.259146995 Ry :3P 002: 3P -8.890092016 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986595 0.000000 14883.124446 14889.111041 :RTO002: 2 39.159900 0.000000 34991.579365 35030.739265 :RTO003: 3 13.989689 0.000000 0.000000 13.989689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192193 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553111 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515536 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514224 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193685 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008093 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003182 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001394 :DIS : CHARGE DISTANCE ( 0.0008093 for atom 1 spin 1) 0.0004223 :BIG check (qbig,qrms,qtot) 0.270D-03 0.360D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000561 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001736 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.525D+01 :INFO : Number of Memory Steps 8 Skipping 39 :INFO : Reduction 0.9873 Expected 0.0161 Next 0.0169 All 0.9871 :INFO : Bounds 0.580D-01 0.200D+00 0.591D+01 0.580D-01 :DIRM : MEMORY 8/8 RESCALE 5.252 RED 0.987 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.580D-01 0.169D-01 :DIRP : |BROYD|= 0.157D-04 |PRATT|= 0.707D-04 ANGLE= 117.6 DEGREES :DIRB : |BROYD|= 0.278D-04 |PRATT|= 0.501D-03 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553087 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515552 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514222 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300689 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.032 0.000 0.000 -152.032 partial forces :FOR003: 3.ATOM 15.215 0.000 0.000 -15.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.032 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.032000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.215000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE968:968. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34235E+00 :EFG001: EFG = 0.44599 *10**21 V / m**2 V20 TOT/SRF= 0.38624 -0.01047 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22300 0.00000 0.00000 -0.22300 0.00000 0.00000 0.00000 -0.22300 0.00000 0.00000 -0.22300 0.00000 0.00000 0.00000 0.44599 0.00000 0.00000 0.44599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14780E+00 :EFG002: EFG = -4.60548 *10**21 V / m**2 V20 TOT/SRF= -3.98847 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30274 0.00000 0.00000 2.30274 0.00000 0.00000 0.00000 2.30274 0.00000 0.00000 2.30274 0.00000 0.00000 0.00000 -4.60548 0.00000 0.00000 -4.60548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51514E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.327 0.000 0.000 -704.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.215 0.000 0.000 -15.215 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405418E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405418E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042294E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4042294E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557251E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557251E-02 :DEN : DENSITY INTEGRALS = -5974.724775 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54229 -0.60402 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07626 0.54229 -0.46603 v5,v5c,v5x -1.37123 -0.60402 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5531236 -3.5531236 -3.5451430 -3.5451430 -3.5434659 :EIG00006: -3.5416563 -2.9730747 -2.9727071 -2.1772213 -2.1771688 :EIG00011: -2.1766288 -2.1764740 -2.1757622 -2.1757622 -2.1756303 :EIG00016: -2.1756303 -2.1746613 -2.1746239 -0.4962611 -0.3966902 :EIG00021: -0.0044854 0.0912264 0.1375191 0.1375191 0.1723480 :EIG00026: 0.2338191 0.2338191 0.2731787 0.2921391 0.3467656 :EIG00031: 0.3558520 0.3558520 0.3937860 0.4766563 0.5777024 :EIG00036: 0.5777024 0.6147393 0.7286624 0.7627037 0.8250320 :EIG00041: 0.8250320 0.8257677 0.9271873 1.0981681 1.1368634 :EIG00046: 1.1368634 1.1625113 1.2070986 1.2198605 1.2198605 :EIG00051: 1.3343289 1.3741423 1.5010128 1.5085664 1.5085664 :EIG00056: 1.6338892 1.6338892 1.6410898 1.7080079 1.7080079 :EIG00061: 1.7565343 1.7741418 1.8148576 1.9704648 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.123970 0.178241 2.00000000 :BAN00025: 25 0.140076 0.206318 2.00000000 :BAN00026: 26 0.181088 0.244628 2.00000000 :BAN00027: 27 0.208048 0.249632 2.00000000 :BAN00028: 28 0.215518 0.296227 2.00000000 :BAN00029: 29 0.222179 0.315169 2.00000000 :BAN00030: 30 0.231295 0.346766 1.95280639 :BAN00031: 31 0.285898 0.365589 1.89596044 :BAN00032: 32 0.285952 0.369636 1.86392830 :BAN00033: 33 0.321510 0.459697 0.17664494 :BAN00034: 34 0.322274 0.484334 0.11065993 :BAN00035: 35 0.402394 0.577702 0.00000000 :BAN00036: 36 0.402433 0.577841 0.00000000 :BAN00037: 37 0.614739 0.793128 0.00000000 :BAN00038: 38 0.626953 0.816137 0.00000000 :BAN00039: 39 0.691053 0.862895 0.00000000 Energy to separate low and high energystates: -0.05449 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84026 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153298 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2212 0.0303 2.1455 4.3359 0.0000 1.3391 1.2496 1.2234 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5069 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1350 6.1502 0.2685 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.493834 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5257 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0922 0.1249 1.6077 0.1383 0.0581 0.2453 0.0101 0.2676 :VZZ002: EFG INSIDE SPHERE 2 = -4.621741 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1868 0.0124 0.1839 :VZZ003: EFG INSIDE SPHERE 3 = -0.129496 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.535470678 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446469038 Ry :2S 001: 2S -59.372942633 Ry :2PP001: 2P* -51.074934039 Ry :2P 001: 2P -50.157529773 Ry :3S 001: 3S -6.040658724 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.297 0.000 0.000 552.297 :1S 002: 1S -860.281368869 Ry :2S 002: 2S -108.413432936 Ry :2PP002: 2P* -96.770028968 Ry :2P 002: 2P -94.082738890 Ry :3S 002: 3S -13.170198461 Ry :3PP002: 3P* -9.259147207 Ry :3P 002: 3P -8.890092226 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986591 0.000000 14883.124437 14889.111028 :RTO002: 2 39.159906 0.000000 34991.579360 35030.739266 :RTO003: 3 13.989689 0.000000 0.000000 13.989689 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513141 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510819 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553087 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515552 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514222 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193682 :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 = 0.0003148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001378 :DIS : CHARGE DISTANCE ( 0.0007999 for atom 1 spin 1) 0.0004175 :BIG check (qbig,qrms,qtot) 0.267D-03 0.355D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000560 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001716 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.608D+01 :INFO : Number of Memory Steps 8 Skipping 40 :INFO : Reduction 0.9935 Expected 0.0169 Next 0.0978 All 0.9887 :INFO : Bounds 0.587D-01 0.200D+00 0.102D+01 0.587D-01 :DIRM : MEMORY 8/8 RESCALE 6.080 RED 0.993 PRED 0.017 NEXT 0.098 :INFO : DMIXM and Projections 0.587D-01 0.978D-01 :DIRP : |BROYD|= 0.385D-03 |PRATT|= 0.827D-04 ANGLE= 49.1 DEGREES :DIRB : |BROYD|= 0.152D-02 |PRATT|= 0.503D-03 ANGLE= 55.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551852 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516817 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513765 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193493 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300688 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.030 0.000 0.000 -152.030 partial forces :FOR003: 3.ATOM 15.215 0.000 0.000 -15.215 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.030 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.215 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.030000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.215000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE969:969. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34239E+00 :EFG001: EFG = 0.46127 *10**21 V / m**2 V20 TOT/SRF= 0.39947 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 0.00000 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 0.00000 0.00000 0.00000 0.46127 0.00000 0.00000 0.46127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59805 *10**21 V / m**2 V20 TOT/SRF= -3.98202 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29902 0.00000 0.00000 2.29902 0.00000 0.00000 0.00000 2.29902 0.00000 0.00000 2.29902 0.00000 0.00000 0.00000 -4.59805 0.00000 0.00000 -4.59805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.695 0.000 0.000 -703.695 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.243 0.000 0.000 -15.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043634E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043634E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556732E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556732E-02 :DEN : DENSITY INTEGRALS = -5974.728899 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54225 -0.46604 v5,v5c,v5x -1.37111 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67550 v5,v5c,v5x 0.00289 0.67839 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529720 -3.5529720 -3.5449907 -3.5449907 -3.5433733 :EIG00006: -3.5415637 -2.9730928 -2.9727251 -2.1772479 -2.1771954 :EIG00011: -2.1766556 -2.1765007 -2.1757898 -2.1757898 -2.1756580 :EIG00016: -2.1756580 -2.1746894 -2.1746520 -0.4962570 -0.3966965 :EIG00021: -0.0044720 0.0913081 0.1375819 0.1375819 0.1724808 :EIG00026: 0.2338579 0.2338579 0.2732398 0.2922182 0.3469142 :EIG00031: 0.3559202 0.3559202 0.3939386 0.4766576 0.5777281 :EIG00036: 0.5777281 0.6147359 0.7287169 0.7627173 0.8250397 :EIG00041: 0.8250397 0.8257620 0.9271866 1.0981461 1.1368597 :EIG00046: 1.1368597 1.1625108 1.2070868 1.2198562 1.2198562 :EIG00051: 1.3343253 1.3741362 1.5010233 1.5085680 1.5085680 :EIG00056: 1.6338835 1.6338835 1.6411168 1.7080302 1.7080302 :EIG00061: 1.7565297 1.7741439 1.8148832 1.9704486 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124026 0.178256 2.00000000 :BAN00025: 25 0.140109 0.206374 2.00000000 :BAN00026: 26 0.181138 0.244678 2.00000000 :BAN00027: 27 0.208096 0.249750 2.00000000 :BAN00028: 28 0.215605 0.296317 2.00000000 :BAN00029: 29 0.222245 0.315226 2.00000000 :BAN00030: 30 0.231325 0.346915 1.95292230 :BAN00031: 31 0.286008 0.365654 1.89550754 :BAN00032: 32 0.286067 0.369699 1.86387064 :BAN00033: 33 0.321616 0.459745 0.17690893 :BAN00034: 34 0.322379 0.484359 0.11079058 :BAN00035: 35 0.402489 0.577728 0.00000000 :BAN00036: 36 0.402526 0.577866 0.00000000 :BAN00037: 37 0.614736 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816160 0.00000000 :BAN00039: 39 0.691072 0.862910 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43160 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152492 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2204 0.0303 2.1455 4.3359 0.0000 1.3391 1.2492 1.2232 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0971 0.4153 0.1350 6.1494 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.477828 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852095 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621974 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619356 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129527 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532878260 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.011289095 = 26.131541009 sum_i Sigma_oo(i)*n(i)/2= 81.6523973922 *n/2= 81.6428789527 :EORB -0.680831211158 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446394171 Ry :2S 001: 2S -59.372822516 Ry :2PP001: 2P* -51.074819500 Ry :2P 001: 2P -50.157414746 Ry :3S 001: 3S -6.040523646 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.930 0.000 0.000 551.930 :1S 002: 1S -860.281397838 Ry :2S 002: 2S -108.413459881 Ry :2PP002: 2P* -96.770056158 Ry :2P 002: 2P -94.082766047 Ry :3S 002: 3S -13.170226168 Ry :3PP002: 3P* -9.259174914 Ry :3P 002: 3P -8.890119957 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986194 0.000000 14883.124940 14889.111134 :RTO002: 2 39.160563 0.000000 34991.579877 35030.740441 :RTO003: 3 13.989757 0.000000 0.000000 13.989757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520563 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516843 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193560 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551852 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516817 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513765 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193493 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000590 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000090 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000142 :DIS : CHARGE DISTANCE ( 0.0000590 for atom 1 spin 1) 0.0000274 :BIG check (qbig,qrms,qtot) 0.197D-04 0.250D-04 0.274D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000171 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000132 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 41 :INFO : Reduction 0.2226 Expected 0.0978 Next 0.9949 All 0.0879 :INFO : Bounds 0.117D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.263 RED 0.223 PRED 0.098 NEXT 0.995 :INFO : DMIXM and Projections 0.101D+00 0.995D+00 :DIRP : |BROYD|= 0.405D-04 |PRATT|= 0.374D-04 ANGLE= 17.5 DEGREES :DIRB : |BROYD|= 0.889D-04 |PRATT|= 0.755D-04 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551810 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516824 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513769 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300514 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.765 0.000 0.000 -151.765 partial forces :FOR003: 3.ATOM 15.243 0.000 0.000 -15.243 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 -151.765 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.243 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 -151.765000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.243000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE970:970. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34239E+00 :EFG001: EFG = 0.46066 *10**21 V / m**2 V20 TOT/SRF= 0.39894 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23033 0.00000 0.00000 -0.23033 0.00000 0.00000 0.00000 -0.23033 0.00000 0.00000 -0.23033 0.00000 0.00000 0.00000 0.46066 0.00000 0.00000 0.46066 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59768 *10**21 V / m**2 V20 TOT/SRF= -3.98171 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29884 0.00000 0.00000 2.29884 0.00000 0.00000 0.00000 2.29884 0.00000 0.00000 2.29884 0.00000 0.00000 0.00000 -4.59768 0.00000 0.00000 -4.59768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.730 0.000 0.000 -703.730 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.241 0.000 0.000 -15.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404991E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404991E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043682E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043682E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556754E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556754E-02 :DEN : DENSITY INTEGRALS = -5974.728913 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54225 -0.46604 v5,v5c,v5x -1.37111 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67550 v5,v5c,v5x 0.00289 0.67839 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529721 -3.5529721 -3.5449908 -3.5449908 -3.5433728 :EIG00006: -3.5415631 -2.9730930 -2.9727253 -2.1772478 -2.1771953 :EIG00011: -2.1766555 -2.1765006 -2.1757898 -2.1757898 -2.1756580 :EIG00016: -2.1756580 -2.1746895 -2.1746520 -0.4962573 -0.3966967 :EIG00021: -0.0044720 0.0913077 0.1375817 0.1375817 0.1724804 :EIG00026: 0.2338578 0.2338578 0.2732402 0.2922185 0.3469138 :EIG00031: 0.3559203 0.3559203 0.3939382 0.4766577 0.5777282 :EIG00036: 0.5777282 0.6147359 0.7287166 0.7627175 0.8250398 :EIG00041: 0.8250398 0.8257622 0.9271867 1.0981464 1.1368597 :EIG00046: 1.1368597 1.1625111 1.2070871 1.2198564 1.2198564 :EIG00051: 1.3343254 1.3741361 1.5010232 1.5085680 1.5085680 :EIG00056: 1.6338836 1.6338836 1.6411163 1.7080301 1.7080301 :EIG00061: 1.7565299 1.7741438 1.8148833 1.9704488 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124026 0.178255 2.00000000 :BAN00025: 25 0.140109 0.206374 2.00000000 :BAN00026: 26 0.181137 0.244678 2.00000000 :BAN00027: 27 0.208096 0.249750 2.00000000 :BAN00028: 28 0.215605 0.296317 2.00000000 :BAN00029: 29 0.222245 0.315226 2.00000000 :BAN00030: 30 0.231325 0.346915 1.95292178 :BAN00031: 31 0.286008 0.365654 1.89550988 :BAN00032: 32 0.286067 0.369699 1.86387091 :BAN00033: 33 0.321616 0.459745 0.17690710 :BAN00034: 34 0.322379 0.484359 0.11079033 :BAN00035: 35 0.402489 0.577728 0.00000000 :BAN00036: 36 0.402527 0.577867 0.00000000 :BAN00037: 37 0.614736 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816160 0.00000000 :BAN00039: 39 0.691072 0.862910 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2234 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.451046 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629119 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129494 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533148094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446392709 Ry :2S 001: 2S -59.372822368 Ry :2PP001: 2P* -51.074819202 Ry :2P 001: 2P -50.157414461 Ry :3S 001: 3S -6.040523475 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.948 0.000 0.000 551.948 :1S 002: 1S -860.281397464 Ry :2S 002: 2S -108.413459685 Ry :2PP002: 2P* -96.770055933 Ry :2P 002: 2P -94.082765826 Ry :3S 002: 3S -13.170226124 Ry :3PP002: 3P* -9.259174870 Ry :3P 002: 3P -8.890119914 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985759 0.000000 14883.124911 14889.110670 :RTO002: 2 39.159878 0.000000 34991.579812 35030.739690 :RTO003: 3 13.989729 0.000000 0.000000 13.989729 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551810 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516824 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513769 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193502 :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 = 0.0001746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000765 :DIS : CHARGE DISTANCE ( 0.0005152 for atom 1 spin 1) 0.0002554 :BIG check (qbig,qrms,qtot) 0.172D-03 0.224D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000529 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001300 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 42 :INFO : Reduction 7.2828 Expected 0.9949 Next 0.1140 All 8.6890 :INFO : Bounds 0.503D-01 0.200D+00 0.877D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 5.200 RED 7.283 PRED 0.995 NEXT 0.114 :INFO : DMIXM and Projections 0.503D-01 0.114D+00 :DIRP : |BROYD|= 0.218D-04 |PRATT|= 0.573D-04 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.426D-04 |PRATT|= 0.327D-03 ANGLE= 78.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551819 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513760 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193495 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298329 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.782 0.000 0.000 -151.782 partial forces :FOR003: 3.ATOM 15.241 0.000 0.000 -15.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.782 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.782000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.241000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE971:971. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34239E+00 :EFG001: EFG = 0.46106 *10**21 V / m**2 V20 TOT/SRF= 0.39929 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23053 0.00000 0.00000 -0.23053 0.00000 0.00000 0.00000 -0.23053 0.00000 0.00000 -0.23053 0.00000 0.00000 0.00000 0.46106 0.00000 0.00000 0.46106 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59779 *10**21 V / m**2 V20 TOT/SRF= -3.98180 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29890 0.00000 0.00000 2.29890 0.00000 0.00000 0.00000 2.29890 0.00000 0.00000 2.29890 0.00000 0.00000 0.00000 -4.59779 0.00000 0.00000 -4.59779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.697 0.000 0.000 -703.697 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.243 0.000 0.000 -15.243 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043669E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043669E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556735E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556735E-02 :DEN : DENSITY INTEGRALS = -5974.728967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54225 -0.46604 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67550 v5,v5c,v5x 0.00289 0.67839 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529702 -3.5529702 -3.5449889 -3.5449889 -3.5433717 :EIG00006: -3.5415621 -2.9730933 -2.9727256 -2.1772481 -2.1771956 :EIG00011: -2.1766558 -2.1765009 -2.1757901 -2.1757901 -2.1756583 :EIG00016: -2.1756583 -2.1746898 -2.1746523 -0.4962571 -0.3966967 :EIG00021: -0.0044719 0.0913088 0.1375827 0.1375827 0.1724822 :EIG00026: 0.2338584 0.2338584 0.2732408 0.2922195 0.3469158 :EIG00031: 0.3559212 0.3559212 0.3939402 0.4766576 0.5777285 :EIG00036: 0.5777285 0.6147358 0.7287175 0.7627176 0.8250398 :EIG00041: 0.8250398 0.8257621 0.9271866 1.0981459 1.1368596 :EIG00046: 1.1368596 1.1625109 1.2070867 1.2198562 1.2198562 :EIG00051: 1.3343253 1.3741362 1.5010234 1.5085680 1.5085680 :EIG00056: 1.6338835 1.6338835 1.6411169 1.7080304 1.7080304 :EIG00061: 1.7565298 1.7741440 1.8148835 1.9704484 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124027 0.178256 2.00000000 :BAN00025: 25 0.140109 0.206375 2.00000000 :BAN00026: 26 0.181138 0.244679 2.00000000 :BAN00027: 27 0.208096 0.249752 2.00000000 :BAN00028: 28 0.215606 0.296318 2.00000000 :BAN00029: 29 0.222246 0.315227 2.00000000 :BAN00030: 30 0.231325 0.346917 1.95292533 :BAN00031: 31 0.286010 0.365654 1.89551038 :BAN00032: 32 0.286068 0.369700 1.86387443 :BAN00033: 33 0.321617 0.459746 0.17691486 :BAN00034: 34 0.322380 0.484359 0.11079407 :BAN00035: 35 0.402490 0.577728 0.00000000 :BAN00036: 36 0.402528 0.577867 0.00000000 :BAN00037: 37 0.614736 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816160 0.00000000 :BAN00039: 39 0.691072 0.862910 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2234 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.450830 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851901 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629132 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129494 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533114205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446392384 Ry :2S 001: 2S -59.372820857 Ry :2PP001: 2P* -51.074817828 Ry :2P 001: 2P -50.157413075 Ry :3S 001: 3S -6.040521860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.930 0.000 0.000 551.930 :1S 002: 1S -860.281397673 Ry :2S 002: 2S -108.413459855 Ry :2PP002: 2P* -96.770056105 Ry :2P 002: 2P -94.082765998 Ry :3S 002: 3S -13.170226440 Ry :3PP002: 3P* -9.259175186 Ry :3P 002: 3P -8.890120233 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985751 0.000000 14883.124930 14889.110681 :RTO002: 2 39.159887 0.000000 34991.579841 35030.739728 :RTO003: 3 13.989730 0.000000 0.000000 13.989730 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514929 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511874 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192689 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551819 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513760 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193495 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001703 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000740 :DIS : CHARGE DISTANCE ( 0.0005074 for atom 1 spin 1) 0.0002506 :BIG check (qbig,qrms,qtot) 0.169D-03 0.221D-03 0.251D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000529 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001284 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 43 :INFO : Reduction 0.9930 Expected 0.1140 Next 0.0322 All 0.9879 :INFO : Bounds 0.509D-01 0.200D+00 0.311D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 5.145 RED 0.993 PRED 0.114 NEXT 0.032 :INFO : DMIXM and Projections 0.509D-01 0.322D-01 :DIRP : |BROYD|= 0.312D-03 |PRATT|= 0.573D-04 ANGLE= 78.7 DEGREES :DIRB : |BROYD|= 0.622D-03 |PRATT|= 0.327D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516867 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513812 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298327 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.767 0.000 0.000 -151.767 partial forces :FOR003: 3.ATOM 15.243 0.000 0.000 -15.243 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 -151.767 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.243 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 -151.767000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.243000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE972:972. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45726 *10**21 V / m**2 V20 TOT/SRF= 0.39600 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22863 0.00000 0.00000 -0.22863 0.00000 0.00000 0.00000 -0.22863 0.00000 0.00000 -0.22863 0.00000 0.00000 0.00000 0.45726 0.00000 0.00000 0.45726 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59408 *10**21 V / m**2 V20 TOT/SRF= -3.97859 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29704 0.00000 0.00000 2.29704 0.00000 0.00000 0.00000 2.29704 0.00000 0.00000 2.29704 0.00000 0.00000 0.00000 -4.59408 0.00000 0.00000 -4.59408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51512E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.970 0.000 0.000 -703.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.225 0.000 0.000 -15.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406044E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406044E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044183E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044183E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556894E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556894E-02 :DEN : DENSITY INTEGRALS = -5974.728747 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54226 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529729 -3.5529729 -3.5449916 -3.5449916 -3.5433700 :EIG00006: -3.5415603 -2.9730940 -2.9727263 -2.1772488 -2.1771963 :EIG00011: -2.1766565 -2.1765017 -2.1757917 -2.1757917 -2.1756598 :EIG00016: -2.1756598 -2.1746916 -2.1746541 -0.4962588 -0.3966974 :EIG00021: -0.0044718 0.0913047 0.1375808 0.1375808 0.1724776 :EIG00026: 0.2338568 0.2338568 0.2732419 0.2922198 0.3469115 :EIG00031: 0.3559202 0.3559202 0.3939357 0.4766582 0.5777291 :EIG00036: 0.5777291 0.6147355 0.7287145 0.7627187 0.8250401 :EIG00041: 0.8250401 0.8257631 0.9271869 1.0981486 1.1368595 :EIG00046: 1.1368595 1.1625132 1.2070893 1.2198575 1.2198575 :EIG00051: 1.3343260 1.3741354 1.5010226 1.5085678 1.5085678 :EIG00056: 1.6338842 1.6338842 1.6411126 1.7080294 1.7080294 :EIG00061: 1.7565314 1.7741425 1.8148838 1.9704507 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178255 2.00000000 :BAN00025: 25 0.140109 0.206375 2.00000000 :BAN00026: 26 0.181136 0.244677 2.00000000 :BAN00027: 27 0.208094 0.249748 2.00000000 :BAN00028: 28 0.215604 0.296317 2.00000000 :BAN00029: 29 0.222243 0.315227 2.00000000 :BAN00030: 30 0.231323 0.346912 1.95291843 :BAN00031: 31 0.286008 0.365653 1.89552402 :BAN00032: 32 0.286066 0.369699 1.86387333 :BAN00033: 33 0.321616 0.459745 0.17689581 :BAN00034: 34 0.322379 0.484359 0.11078841 :BAN00035: 35 0.402489 0.577729 0.00000000 :BAN00036: 36 0.402527 0.577867 0.00000000 :BAN00037: 37 0.614736 0.793129 0.00000000 :BAN00038: 38 0.626954 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862908 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2234 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.452095 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851895 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629156 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533203659 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446386469 Ry :2S 001: 2S -59.372822663 Ry :2PP001: 2P* -51.074818771 Ry :2P 001: 2P -50.157414092 Ry :3S 001: 3S -6.040522839 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.078 0.000 0.000 552.078 :1S 002: 1S -860.281403720 Ry :2S 002: 2S -108.413465242 Ry :2PP002: 2P* -96.770061665 Ry :2P 002: 2P -94.082771535 Ry :3S 002: 3S -13.170227864 Ry :3PP002: 3P* -9.259176578 Ry :3P 002: 3P -8.890121546 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985787 0.000000 14883.124746 14889.110533 :RTO002: 2 39.159865 0.000000 34991.579594 35030.739459 :RTO003: 3 13.989743 0.000000 0.000000 13.989743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511813 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192637 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516867 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513812 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004965 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000844 :DIS : CHARGE DISTANCE ( 0.0004965 for atom 1 spin 1) 0.0002543 :BIG check (qbig,qrms,qtot) 0.165D-03 0.219D-03 0.254D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000523 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001305 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 44 :INFO : Reduction 1.0034 Expected 0.0322 Next 0.0271 All 1.0159 :INFO : Bounds 0.501D-01 0.200D+00 0.369D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 5.097 RED 1.003 PRED 0.032 NEXT 0.027 :INFO : DMIXM and Projections 0.501D-01 0.271D-01 :DIRP : |BROYD|= 0.229D-04 |PRATT|= 0.553D-04 ANGLE= 94.4 DEGREES :DIRB : |BROYD|= 0.390D-04 |PRATT|= 0.327D-03 ANGLE= 110.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551527 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513817 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.892 0.000 0.000 -151.892 partial forces :FOR003: 3.ATOM 15.225 0.000 0.000 -15.225 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 -151.892 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.225 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 -151.892000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.225000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE973:973. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45697 *10**21 V / m**2 V20 TOT/SRF= 0.39575 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22849 0.00000 0.00000 -0.22849 0.00000 0.00000 0.00000 -0.22849 0.00000 0.00000 -0.22849 0.00000 0.00000 0.00000 0.45697 0.00000 0.00000 0.45697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59367 *10**21 V / m**2 V20 TOT/SRF= -3.97824 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29684 0.00000 0.00000 2.29684 0.00000 0.00000 0.00000 2.29684 0.00000 0.00000 2.29684 0.00000 0.00000 0.00000 -4.59367 0.00000 0.00000 -4.59367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51512E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.937 0.000 0.000 -703.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.226 0.000 0.000 -15.226 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044232E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044232E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556902E-02 :DEN : DENSITY INTEGRALS = -5974.728733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54225 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529733 -3.5529733 -3.5449919 -3.5449919 -3.5433698 :EIG00006: -3.5415601 -2.9730949 -2.9727272 -2.1772487 -2.1771961 :EIG00011: -2.1766564 -2.1765015 -2.1757917 -2.1757917 -2.1756598 :EIG00016: -2.1756598 -2.1746917 -2.1746542 -0.4962585 -0.3966972 :EIG00021: -0.0044720 0.0913046 0.1375809 0.1375809 0.1724774 :EIG00026: 0.2338569 0.2338569 0.2732419 0.2922200 0.3469112 :EIG00031: 0.3559203 0.3559203 0.3939353 0.4766580 0.5777292 :EIG00036: 0.5777292 0.6147356 0.7287145 0.7627188 0.8250400 :EIG00041: 0.8250400 0.8257634 0.9271869 1.0981483 1.1368596 :EIG00046: 1.1368596 1.1625131 1.2070890 1.2198575 1.2198575 :EIG00051: 1.3343261 1.3741357 1.5010226 1.5085675 1.5085675 :EIG00056: 1.6338842 1.6338842 1.6411129 1.7080294 1.7080294 :EIG00061: 1.7565314 1.7741428 1.8148836 1.9704503 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178255 2.00000000 :BAN00025: 25 0.140109 0.206375 2.00000000 :BAN00026: 26 0.181136 0.244677 2.00000000 :BAN00027: 27 0.208094 0.249748 2.00000000 :BAN00028: 28 0.215604 0.296318 2.00000000 :BAN00029: 29 0.222243 0.315227 2.00000000 :BAN00030: 30 0.231323 0.346912 1.95291801 :BAN00031: 31 0.286008 0.365653 1.89552601 :BAN00032: 32 0.286066 0.369699 1.86387311 :BAN00033: 33 0.321616 0.459745 0.17689469 :BAN00034: 34 0.322379 0.484358 0.11078817 :BAN00035: 35 0.402489 0.577729 0.00000000 :BAN00036: 36 0.402527 0.577868 0.00000000 :BAN00037: 37 0.614736 0.793129 0.00000000 :BAN00038: 38 0.626954 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862908 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2234 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.452272 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629194 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533207579 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446386492 Ry :2S 001: 2S -59.372822942 Ry :2PP001: 2P* -51.074819016 Ry :2P 001: 2P -50.157414340 Ry :3S 001: 3S -6.040523031 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.058 0.000 0.000 552.058 :1S 002: 1S -860.281404076 Ry :2S 002: 2S -108.413465504 Ry :2PP002: 2P* -96.770061944 Ry :2P 002: 2P -94.082771812 Ry :3S 002: 3S -13.170227860 Ry :3PP002: 3P* -9.259176570 Ry :3P 002: 3P -8.890121533 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985785 0.000000 14883.124737 14889.110523 :RTO002: 2 39.159858 0.000000 34991.579587 35030.739445 :RTO003: 3 13.989748 0.000000 0.000000 13.989748 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514796 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522654 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511806 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551527 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513817 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004980 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001834 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000842 :DIS : CHARGE DISTANCE ( 0.0004980 for atom 1 spin 1) 0.0002552 :BIG check (qbig,qrms,qtot) 0.166D-03 0.219D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000524 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001310 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.505D+01 :INFO : Number of Memory Steps 8 Skipping 45 :INFO : Reduction 1.0029 Expected 0.0271 Next 0.0204 All 1.0035 :INFO : Bounds 0.499D-01 0.200D+00 0.490D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 5.049 RED 1.003 PRED 0.027 NEXT 0.020 :INFO : DMIXM and Projections 0.499D-01 0.204D-01 :DIRP : |BROYD|= 0.448D-04 |PRATT|= 0.547D-04 ANGLE= 96.2 DEGREES :DIRB : |BROYD|= 0.800D-04 |PRATT|= 0.327D-03 ANGLE= 114.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516834 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298331 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.879 0.000 0.000 -151.879 partial forces :FOR003: 3.ATOM 15.226 0.000 0.000 -15.226 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 -151.879 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.226 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 -151.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.226000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE974:974. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45674 *10**21 V / m**2 V20 TOT/SRF= 0.39555 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22837 0.00000 0.00000 -0.22837 0.00000 0.00000 0.00000 -0.22837 0.00000 0.00000 -0.22837 0.00000 0.00000 0.00000 0.45674 0.00000 0.00000 0.45674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59278 *10**21 V / m**2 V20 TOT/SRF= -3.97747 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29639 0.00000 0.00000 2.29639 0.00000 0.00000 0.00000 2.29639 0.00000 0.00000 2.29639 0.00000 0.00000 0.00000 -4.59278 0.00000 0.00000 -4.59278 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.782 0.000 0.000 -703.782 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.233 0.000 0.000 -15.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406127E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406127E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044334E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044334E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556901E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556901E-02 :DEN : DENSITY INTEGRALS = -5974.728702 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54225 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529740 -3.5529740 -3.5449926 -3.5449926 -3.5433695 :EIG00006: -3.5415599 -2.9730976 -2.9727299 -2.1772482 -2.1771957 :EIG00011: -2.1766559 -2.1765011 -2.1757916 -2.1757916 -2.1756598 :EIG00016: -2.1756598 -2.1746918 -2.1746543 -0.4962574 -0.3966963 :EIG00021: -0.0044725 0.0913050 0.1375817 0.1375817 0.1724774 :EIG00026: 0.2338578 0.2338578 0.2732418 0.2922206 0.3469108 :EIG00031: 0.3559206 0.3559206 0.3939347 0.4766571 0.5777293 :EIG00036: 0.5777293 0.6147359 0.7287152 0.7627189 0.8250394 :EIG00041: 0.8250394 0.8257642 0.9271868 1.0981466 1.1368599 :EIG00046: 1.1368599 1.1625121 1.2070878 1.2198575 1.2198575 :EIG00051: 1.3343260 1.3741366 1.5010226 1.5085668 1.5085668 :EIG00056: 1.6338839 1.6338839 1.6411145 1.7080295 1.7080295 :EIG00061: 1.7565312 1.7741438 1.8148830 1.9704490 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178256 2.00000000 :BAN00025: 25 0.140109 0.206374 2.00000000 :BAN00026: 26 0.181137 0.244678 2.00000000 :BAN00027: 27 0.208095 0.249748 2.00000000 :BAN00028: 28 0.215605 0.296318 2.00000000 :BAN00029: 29 0.222244 0.315227 2.00000000 :BAN00030: 30 0.231323 0.346912 1.95291761 :BAN00031: 31 0.286008 0.365654 1.89552834 :BAN00032: 32 0.286066 0.369700 1.86387195 :BAN00033: 33 0.321616 0.459745 0.17689402 :BAN00034: 34 0.322379 0.484358 0.11078807 :BAN00035: 35 0.402489 0.577729 0.00000000 :BAN00036: 36 0.402526 0.577868 0.00000000 :BAN00037: 37 0.614736 0.793129 0.00000000 :BAN00038: 38 0.626953 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862909 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2235 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.452572 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629326 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533208301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446388121 Ry :2S 001: 2S -59.372823792 Ry :2PP001: 2P* -51.074819939 Ry :2P 001: 2P -50.157415256 Ry :3S 001: 3S -6.040523523 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.966 0.000 0.000 551.966 :1S 002: 1S -860.281404758 Ry :2S 002: 2S -108.413465863 Ry :2PP002: 2P* -96.770062354 Ry :2P 002: 2P -94.082772215 Ry :3S 002: 3S -13.170227724 Ry :3PP002: 3P* -9.259176426 Ry :3P 002: 3P -8.890121379 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985775 0.000000 14883.124744 14889.110519 :RTO002: 2 39.159835 0.000000 34991.579616 35030.739451 :RTO003: 3 13.989763 0.000000 0.000000 13.989763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514798 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511793 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516834 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005042 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001860 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DIS : CHARGE DISTANCE ( 0.0005042 for atom 1 spin 1) 0.0002574 :BIG check (qbig,qrms,qtot) 0.168D-03 0.222D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000528 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001322 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.500D+01 :INFO : Number of Memory Steps 8 Skipping 46 :INFO : Reduction 1.0081 Expected 0.0204 Next 0.0204 All 1.0093 :INFO : Bounds 0.494D-01 0.200D+00 0.491D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 5.003 RED 1.008 PRED 0.020 NEXT 0.020 :INFO : DMIXM and Projections 0.494D-01 0.204D-01 :DIRP : |BROYD|= 0.257D-05 |PRATT|= 0.541D-04 ANGLE= 73.9 DEGREES :DIRB : |BROYD|= 0.505D-05 |PRATT|= 0.327D-03 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551573 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516836 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513824 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193554 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.816 0.000 0.000 -151.816 partial forces :FOR003: 3.ATOM 15.233 0.000 0.000 -15.233 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 -151.816 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.233 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 -151.816000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE975:975. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45672 *10**21 V / m**2 V20 TOT/SRF= 0.39553 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22836 0.00000 0.00000 -0.22836 0.00000 0.00000 0.00000 -0.22836 0.00000 0.00000 -0.22836 0.00000 0.00000 0.00000 0.45672 0.00000 0.00000 0.45672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59284 *10**21 V / m**2 V20 TOT/SRF= -3.97751 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29642 0.00000 0.00000 2.29642 0.00000 0.00000 0.00000 2.29642 0.00000 0.00000 2.29642 0.00000 0.00000 0.00000 -4.59284 0.00000 0.00000 -4.59284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.788 0.000 0.000 -703.788 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.233 0.000 0.000 -15.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406126E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406126E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556902E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556902E-02 :DEN : DENSITY INTEGRALS = -5974.728706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54225 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529739 -3.5529739 -3.5449926 -3.5449926 -3.5433694 :EIG00006: -3.5415597 -2.9730975 -2.9727299 -2.1772482 -2.1771957 :EIG00011: -2.1766560 -2.1765011 -2.1757917 -2.1757917 -2.1756598 :EIG00016: -2.1756598 -2.1746918 -2.1746543 -0.4962575 -0.3966964 :EIG00021: -0.0044725 0.0913050 0.1375818 0.1375818 0.1724774 :EIG00026: 0.2338578 0.2338578 0.2732419 0.2922207 0.3469108 :EIG00031: 0.3559206 0.3559206 0.3939347 0.4766571 0.5777293 :EIG00036: 0.5777293 0.6147359 0.7287152 0.7627189 0.8250394 :EIG00041: 0.8250394 0.8257642 0.9271868 1.0981467 1.1368599 :EIG00046: 1.1368599 1.1625121 1.2070878 1.2198575 1.2198575 :EIG00051: 1.3343260 1.3741366 1.5010226 1.5085669 1.5085669 :EIG00056: 1.6338839 1.6338839 1.6411145 1.7080295 1.7080295 :EIG00061: 1.7565312 1.7741438 1.8148830 1.9704490 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178256 2.00000000 :BAN00025: 25 0.140109 0.206374 2.00000000 :BAN00026: 26 0.181137 0.244678 2.00000000 :BAN00027: 27 0.208095 0.249748 2.00000000 :BAN00028: 28 0.215605 0.296318 2.00000000 :BAN00029: 29 0.222244 0.315227 2.00000000 :BAN00030: 30 0.231323 0.346912 1.95291760 :BAN00031: 31 0.286008 0.365654 1.89552848 :BAN00032: 32 0.286066 0.369700 1.86387194 :BAN00033: 33 0.321616 0.459745 0.17689388 :BAN00034: 34 0.322379 0.484358 0.11078811 :BAN00035: 35 0.402489 0.577729 0.00000000 :BAN00036: 36 0.402527 0.577868 0.00000000 :BAN00037: 37 0.614736 0.793129 0.00000000 :BAN00038: 38 0.626953 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862909 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2235 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.452594 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851893 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629320 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533206831 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446387891 Ry :2S 001: 2S -59.372823632 Ry :2PP001: 2P* -51.074819772 Ry :2P 001: 2P -50.157415090 Ry :3S 001: 3S -6.040523417 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.970 0.000 0.000 551.970 :1S 002: 1S -860.281404800 Ry :2S 002: 2S -108.413465909 Ry :2PP002: 2P* -96.770062400 Ry :2P 002: 2P -94.082772262 Ry :3S 002: 3S -13.170227751 Ry :3PP002: 3P* -9.259176454 Ry :3P 002: 3P -8.890121407 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985775 0.000000 14883.124743 14889.110519 :RTO002: 2 39.159836 0.000000 34991.579616 35030.739452 :RTO003: 3 13.989763 0.000000 0.000000 13.989763 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522644 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551573 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516836 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513824 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193554 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005035 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000821 :DIS : CHARGE DISTANCE ( 0.0005035 for atom 1 spin 1) 0.0002571 :BIG check (qbig,qrms,qtot) 0.168D-03 0.222D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000527 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001320 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 47 :INFO : Reduction 0.9988 Expected 0.0204 Next 0.0176 All 0.9987 :INFO : Bounds 0.495D-01 0.200D+00 0.568D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.959 RED 0.999 PRED 0.020 NEXT 0.018 :INFO : DMIXM and Projections 0.495D-01 0.176D-01 :DIRP : |BROYD|= 0.214D-04 |PRATT|= 0.536D-04 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.564D-04 |PRATT|= 0.327D-03 ANGLE= 130.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516821 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513822 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.818 0.000 0.000 -151.818 partial forces :FOR003: 3.ATOM 15.233 0.000 0.000 -15.233 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 -151.818 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.233 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 -151.818000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE976:976. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45712 *10**21 V / m**2 V20 TOT/SRF= 0.39588 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 0.45712 0.00000 0.00000 0.45712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59241 *10**21 V / m**2 V20 TOT/SRF= -3.97714 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29620 0.00000 0.00000 2.29620 0.00000 0.00000 0.00000 2.29620 0.00000 0.00000 2.29620 0.00000 0.00000 0.00000 -4.59241 0.00000 0.00000 -4.59241 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.774 0.000 0.000 -703.774 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.233 0.000 0.000 -15.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406141E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406141E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044388E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556886E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556886E-02 :DEN : DENSITY INTEGRALS = -5974.728654 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54225 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529749 -3.5529749 -3.5449936 -3.5449936 -3.5433722 :EIG00006: -3.5415625 -2.9730968 -2.9727292 -2.1772477 -2.1771952 :EIG00011: -2.1766555 -2.1765006 -2.1757913 -2.1757913 -2.1756594 :EIG00016: -2.1756594 -2.1746915 -2.1746540 -0.4962575 -0.3966964 :EIG00021: -0.0044727 0.0913047 0.1375807 0.1375807 0.1724768 :EIG00026: 0.2338571 0.2338571 0.2732403 0.2922188 0.3469102 :EIG00031: 0.3559195 0.3559195 0.3939339 0.4766569 0.5777286 :EIG00036: 0.5777286 0.6147359 0.7287150 0.7627183 0.8250394 :EIG00041: 0.8250394 0.8257639 0.9271866 1.0981467 1.1368599 :EIG00046: 1.1368599 1.1625118 1.2070876 1.2198574 1.2198574 :EIG00051: 1.3343259 1.3741366 1.5010226 1.5085668 1.5085668 :EIG00056: 1.6338839 1.6338839 1.6411143 1.7080292 1.7080292 :EIG00061: 1.7565309 1.7741435 1.8148828 1.9704490 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178256 2.00000000 :BAN00025: 25 0.140109 0.206373 2.00000000 :BAN00026: 26 0.181136 0.244677 2.00000000 :BAN00027: 27 0.208095 0.249747 2.00000000 :BAN00028: 28 0.215603 0.296316 2.00000000 :BAN00029: 29 0.222243 0.315226 2.00000000 :BAN00030: 30 0.231323 0.346911 1.95291790 :BAN00031: 31 0.286007 0.365653 1.89552531 :BAN00032: 32 0.286065 0.369699 1.86387287 :BAN00033: 33 0.321615 0.459744 0.17689648 :BAN00034: 34 0.322377 0.484357 0.11078744 :BAN00035: 35 0.402488 0.577729 0.00000000 :BAN00036: 36 0.402525 0.577867 0.00000000 :BAN00037: 37 0.614736 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862909 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2235 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.452036 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629328 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533235691 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446390672 Ry :2S 001: 2S -59.372825943 Ry :2PP001: 2P* -51.074822138 Ry :2P 001: 2P -50.157417450 Ry :3S 001: 3S -6.040525112 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.961 0.000 0.000 551.961 :1S 002: 1S -860.281403487 Ry :2S 002: 2S -108.413464774 Ry :2PP002: 2P* -96.770061224 Ry :2P 002: 2P -94.082771091 Ry :3S 002: 3S -13.170227330 Ry :3PP002: 3P* -9.259176038 Ry :3P 002: 3P -8.890121003 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985777 0.000000 14883.124740 14889.110517 :RTO002: 2 39.159831 0.000000 34991.579586 35030.739417 :RTO003: 3 13.989758 0.000000 0.000000 13.989758 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522733 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516821 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513822 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001883 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0005128 for atom 1 spin 1) 0.0002616 :BIG check (qbig,qrms,qtot) 0.171D-03 0.226D-03 0.262D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000535 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001345 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.492D+01 :INFO : Number of Memory Steps 8 Skipping 48 :INFO : Reduction 1.0166 Expected 0.0176 Next 0.0174 All 1.0186 :INFO : Bounds 0.486D-01 0.200D+00 0.575D+01 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.917 RED 1.017 PRED 0.018 NEXT 0.017 :INFO : DMIXM and Projections 0.486D-01 0.174D-01 :DIRP : |BROYD|= 0.678D-05 |PRATT|= 0.529D-04 ANGLE= 120.4 DEGREES :DIRB : |BROYD|= 0.174D-04 |PRATT|= 0.327D-03 ANGLE= 127.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516816 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513823 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.813 0.000 0.000 -151.813 partial forces :FOR003: 3.ATOM 15.233 0.000 0.000 -15.233 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 -151.813 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.233 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 -151.813000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE977:977. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45725 *10**21 V / m**2 V20 TOT/SRF= 0.39599 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22862 0.00000 0.00000 -0.22862 0.00000 0.00000 0.00000 -0.22862 0.00000 0.00000 -0.22862 0.00000 0.00000 0.00000 0.45725 0.00000 0.00000 0.45725 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59225 *10**21 V / m**2 V20 TOT/SRF= -3.97701 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29613 0.00000 0.00000 2.29613 0.00000 0.00000 0.00000 2.29613 0.00000 0.00000 2.29613 0.00000 0.00000 0.00000 -4.59225 0.00000 0.00000 -4.59225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.772 0.000 0.000 -703.772 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.232 0.000 0.000 -15.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406137E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406137E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044410E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044410E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556880E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556880E-02 :DEN : DENSITY INTEGRALS = -5974.728628 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54225 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529753 -3.5529753 -3.5449940 -3.5449940 -3.5433730 :EIG00006: -3.5415633 -2.9730966 -2.9727290 -2.1772477 -2.1771952 :EIG00011: -2.1766555 -2.1765006 -2.1757913 -2.1757913 -2.1756594 :EIG00016: -2.1756594 -2.1746915 -2.1746540 -0.4962575 -0.3966964 :EIG00021: -0.0044728 0.0913046 0.1375804 0.1375804 0.1724766 :EIG00026: 0.2338569 0.2338569 0.2732399 0.2922183 0.3469100 :EIG00031: 0.3559191 0.3559191 0.3939337 0.4766569 0.5777284 :EIG00036: 0.5777284 0.6147359 0.7287149 0.7627181 0.8250394 :EIG00041: 0.8250394 0.8257638 0.9271866 1.0981468 1.1368598 :EIG00046: 1.1368598 1.1625117 1.2070876 1.2198574 1.2198574 :EIG00051: 1.3343259 1.3741365 1.5010226 1.5085668 1.5085668 :EIG00056: 1.6338838 1.6338838 1.6411142 1.7080291 1.7080291 :EIG00061: 1.7565308 1.7741434 1.8148827 1.9704491 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178255 2.00000000 :BAN00025: 25 0.140108 0.206373 2.00000000 :BAN00026: 26 0.181136 0.244677 2.00000000 :BAN00027: 27 0.208094 0.249747 2.00000000 :BAN00028: 28 0.215603 0.296316 2.00000000 :BAN00029: 29 0.222243 0.315226 2.00000000 :BAN00030: 30 0.231323 0.346911 1.95291795 :BAN00031: 31 0.286006 0.365652 1.89552457 :BAN00032: 32 0.286064 0.369698 1.86387319 :BAN00033: 33 0.321614 0.459744 0.17689707 :BAN00034: 34 0.322377 0.484357 0.11078722 :BAN00035: 35 0.402487 0.577728 0.00000000 :BAN00036: 36 0.402525 0.577867 0.00000000 :BAN00037: 37 0.614736 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862908 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153084 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2234 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.451889 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629332 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533246687 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446391529 Ry :2S 001: 2S -59.372826559 Ry :2PP001: 2P* -51.074822782 Ry :2P 001: 2P -50.157418092 Ry :3S 001: 3S -6.040525604 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.959 0.000 0.000 551.959 :1S 002: 1S -860.281403526 Ry :2S 002: 2S -108.413464781 Ry :2PP002: 2P* -96.770061235 Ry :2P 002: 2P -94.082771101 Ry :3S 002: 3S -13.170227323 Ry :3PP002: 3P* -9.259176030 Ry :3P 002: 3P -8.890120995 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985778 0.000000 14883.124737 14889.110516 :RTO002: 2 39.159830 0.000000 34991.579586 35030.739416 :RTO003: 3 13.989757 0.000000 0.000000 13.989757 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514687 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511755 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516816 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513823 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001892 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000842 :DIS : CHARGE DISTANCE ( 0.0005155 for atom 1 spin 1) 0.0002630 :BIG check (qbig,qrms,qtot) 0.172D-03 0.227D-03 0.263D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000538 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001352 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 49 :INFO : Reduction 1.0052 Expected 0.0174 Next 0.0154 All 1.0052 :INFO : Bounds 0.483D-01 0.200D+00 0.651D+01 0.483D-01 :DIRM : MEMORY 8/8 RESCALE 4.878 RED 1.005 PRED 0.017 NEXT 0.015 :INFO : DMIXM and Projections 0.483D-01 0.154D-01 :DIRP : |BROYD|= 0.288D-04 |PRATT|= 0.525D-04 ANGLE= 49.4 DEGREES :DIRB : |BROYD|= 0.814D-04 |PRATT|= 0.326D-03 ANGLE= 60.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513818 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298332 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.813 0.000 0.000 -151.813 partial forces :FOR003: 3.ATOM 15.232 0.000 0.000 -15.232 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 -151.813 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.232 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 -151.813000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.232000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE978:978. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34239E+00 :EFG001: EFG = 0.45670 *10**21 V / m**2 V20 TOT/SRF= 0.39552 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22835 0.00000 0.00000 -0.22835 0.00000 0.00000 0.00000 -0.22835 0.00000 0.00000 -0.22835 0.00000 0.00000 0.00000 0.45670 0.00000 0.00000 0.45670 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.59288 *10**21 V / m**2 V20 TOT/SRF= -3.97755 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29644 0.00000 0.00000 2.29644 0.00000 0.00000 0.00000 2.29644 0.00000 0.00000 2.29644 0.00000 0.00000 0.00000 -4.59288 0.00000 0.00000 -4.59288 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.746 0.000 0.000 -703.746 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.235 0.000 0.000 -15.235 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406218E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406218E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044313E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044313E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556907E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556907E-02 :DEN : DENSITY INTEGRALS = -5974.728789 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54225 -0.46603 v5,v5c,v5x -1.37110 -0.60388 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67549 v5,v5c,v5x 0.00289 0.67839 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529738 -3.5529738 -3.5449925 -3.5449925 -3.5433700 :EIG00006: -3.5415604 -2.9730975 -2.9727298 -2.1772473 -2.1771948 :EIG00011: -2.1766550 -2.1765002 -2.1757907 -2.1757907 -2.1756588 :EIG00016: -2.1756588 -2.1746908 -2.1746533 -0.4962572 -0.3966963 :EIG00021: -0.0044725 0.0913055 0.1375818 0.1375818 0.1724780 :EIG00026: 0.2338578 0.2338578 0.2732415 0.2922204 0.3469112 :EIG00031: 0.3559206 0.3559206 0.3939350 0.4766569 0.5777290 :EIG00036: 0.5777290 0.6147361 0.7287156 0.7627187 0.8250394 :EIG00041: 0.8250394 0.8257641 0.9271867 1.0981462 1.1368600 :EIG00046: 1.1368600 1.1625119 1.2070876 1.2198574 1.2198574 :EIG00051: 1.3343258 1.3741367 1.5010227 1.5085666 1.5085666 :EIG00056: 1.6338838 1.6338838 1.6411152 1.7080297 1.7080297 :EIG00061: 1.7565309 1.7741441 1.8148830 1.9704486 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124024 0.178256 2.00000000 :BAN00025: 25 0.140109 0.206374 2.00000000 :BAN00026: 26 0.181137 0.244678 2.00000000 :BAN00027: 27 0.208095 0.249749 2.00000000 :BAN00028: 28 0.215605 0.296318 2.00000000 :BAN00029: 29 0.222244 0.315227 2.00000000 :BAN00030: 30 0.231324 0.346912 1.95291815 :BAN00031: 31 0.286008 0.365654 1.89552588 :BAN00032: 32 0.286066 0.369700 1.86387141 :BAN00033: 33 0.321616 0.459745 0.17689619 :BAN00034: 34 0.322379 0.484358 0.11078838 :BAN00035: 35 0.402489 0.577729 0.00000000 :BAN00036: 36 0.402526 0.577867 0.00000000 :BAN00037: 37 0.614736 0.793128 0.00000000 :BAN00038: 38 0.626952 0.816159 0.00000000 :BAN00039: 39 0.691072 0.862909 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84037 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2210 0.0303 2.1455 4.3359 0.0000 1.3387 1.2484 1.2235 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4152 0.1350 6.1501 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.452363 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851894 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1081 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6078 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.629312 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1202 0.3115 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.533186351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446388499 Ry :2S 001: 2S -59.372824701 Ry :2PP001: 2P* -51.074820795 Ry :2P 001: 2P -50.157416117 Ry :3S 001: 3S -6.040523629 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.946 0.000 0.000 551.946 :1S 002: 1S -860.281401008 Ry :2S 002: 2S -108.413462847 Ry :2PP002: 2P* -96.770059190 Ry :2P 002: 2P -94.082769071 Ry :3S 002: 3S -13.170226716 Ry :3PP002: 3P* -9.259175430 Ry :3P 002: 3P -8.890120417 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985768 0.000000 14883.124770 14889.110537 :RTO002: 2 39.159832 0.000000 34991.579543 35030.739374 :RTO003: 3 13.989762 0.000000 0.000000 13.989762 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513818 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005053 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001842 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DIS : CHARGE DISTANCE ( 0.0005053 for atom 1 spin 1) 0.0002571 :BIG check (qbig,qrms,qtot) 0.168D-03 0.222D-03 0.257D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000524 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001326 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.545D+01 :INFO : Number of Memory Steps 8 Skipping 50 :INFO : Reduction 0.9772 Expected 0.0154 Next 0.2214 All 0.9802 :INFO : Bounds 0.493D-01 0.200D+00 0.452D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 5.448 RED 0.977 PRED 0.015 NEXT 0.221 :INFO : DMIXM and Projections 0.493D-01 0.221D+00 :DIRP : |BROYD|= 0.107D-02 |PRATT|= 0.583D-04 ANGLE= 52.0 DEGREES :DIRB : |BROYD|= 0.293D-02 |PRATT|= 0.327D-03 ANGLE= 51.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550351 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517695 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513700 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193429 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298330 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.800 0.000 0.000 -151.800 partial forces :FOR003: 3.ATOM 15.235 0.000 0.000 -15.235 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 -151.800 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.235 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 -151.800000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.235000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE979:979. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34242E+00 :EFG001: EFG = 0.44091 *10**21 V / m**2 V20 TOT/SRF= 0.38184 -0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22045 0.00000 0.00000 -0.22045 0.00000 0.00000 0.00000 -0.22045 0.00000 0.00000 -0.22045 0.00000 0.00000 0.00000 0.44091 0.00000 0.00000 0.44091 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61340 *10**21 V / m**2 V20 TOT/SRF= -3.99532 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30670 0.00000 0.00000 2.30670 0.00000 0.00000 0.00000 2.30670 0.00000 0.00000 2.30670 0.00000 0.00000 0.00000 -4.61340 0.00000 0.00000 -4.61340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.487 0.000 0.000 -703.487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.300 0.000 0.000 -15.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041348E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041348E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557680E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557680E-02 :DEN : DENSITY INTEGRALS = -5974.733168 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54221 -0.60387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07619 0.54221 -0.46601 v5,v5c,v5x -1.37107 -0.60387 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529062 -3.5529062 -3.5449245 -3.5449245 -3.5432429 :EIG00006: -3.5414331 -2.9731273 -2.9727596 -2.1772533 -2.1772008 :EIG00011: -2.1766608 -2.1765059 -2.1757905 -2.1757905 -2.1756586 :EIG00016: -2.1756586 -2.1746888 -2.1746513 -0.4962497 -0.3966942 :EIG00021: -0.0044601 0.0913372 0.1376396 0.1376396 0.1725318 :EIG00026: 0.2338941 0.2338941 0.2733128 0.2923088 0.3469644 :EIG00031: 0.3559818 0.3559818 0.3939947 0.4766632 0.5777580 :EIG00036: 0.5777580 0.6147414 0.7287394 0.7627435 0.8250402 :EIG00041: 0.8250402 0.8257774 0.9271933 1.0981330 1.1368620 :EIG00046: 1.1368620 1.1625220 1.2070909 1.2198588 1.2198588 :EIG00051: 1.3343259 1.3741412 1.5010227 1.5085661 1.5085661 :EIG00056: 1.6338831 1.6338831 1.6411417 1.7080497 1.7080497 :EIG00061: 1.7565392 1.7741649 1.8148960 1.9704387 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124050 0.178268 2.00000000 :BAN00025: 25 0.140143 0.206426 2.00000000 :BAN00026: 26 0.181169 0.244724 2.00000000 :BAN00027: 27 0.208122 0.249814 2.00000000 :BAN00028: 28 0.215673 0.296408 2.00000000 :BAN00029: 29 0.222297 0.315292 2.00000000 :BAN00030: 30 0.231343 0.346965 1.95292867 :BAN00031: 31 0.286085 0.365711 1.89556962 :BAN00032: 32 0.286140 0.369756 1.86381025 :BAN00033: 33 0.321709 0.459784 0.17685228 :BAN00034: 34 0.322471 0.484375 0.11083918 :BAN00035: 35 0.402555 0.577758 0.00000000 :BAN00036: 36 0.402592 0.577896 0.00000000 :BAN00037: 37 0.614741 0.793134 0.00000000 :BAN00038: 38 0.626958 0.816174 0.00000000 :BAN00039: 39 0.691095 0.862924 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84043 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43163 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3359 0.0000 1.3385 1.2485 1.2235 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1496 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.471567 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852078 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1383 0.0581 0.2455 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.628773 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129512 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531130741 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 77.000287538 = 26.1299149785 sum_i Sigma_oo(i)*n(i)/2= 81.6422301317 *n/2= 81.6151937478 :EORB -0.678378759952 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446278979 Ry :2S 001: 2S -59.372733157 Ry :2PP001: 2P* -51.074727431 Ry :2P 001: 2P -50.157322914 Ry :3S 001: 3S -6.040434680 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.871 0.000 0.000 551.871 :1S 002: 1S -860.281387536 Ry :2S 002: 2S -108.413455570 Ry :2PP002: 2P* -96.770050877 Ry :2P 002: 2P -94.082760892 Ry :3S 002: 3S -13.170228175 Ry :3PP002: 3P* -9.259176920 Ry :3P 002: 3P -8.890122032 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985486 0.000000 14883.125839 14889.111325 :RTO002: 2 39.160061 0.000000 34991.579634 35030.739694 :RTO003: 3 13.989922 0.000000 0.000000 13.989922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517391 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513644 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193575 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550351 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517695 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513700 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193429 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000739 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000214 :DIS : CHARGE DISTANCE ( 0.0000739 for atom 1 spin 1) 0.0000379 :BIG check (qbig,qrms,qtot) 0.246D-04 0.323D-04 0.379D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88487 DISTAN 0.0000312 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0000247 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 51 :INFO : Reduction 0.4409 Expected 0.2214 Next 0.9795 All 0.2070 :INFO : Bounds 0.986D-01 0.200D+00 0.102D+00 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 4.899 RED 0.441 PRED 0.221 NEXT 0.979 :INFO : DMIXM and Projections 0.986D-01 0.979D+00 :DIRP : |BROYD|= 0.562D-04 |PRATT|= 0.624D-04 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.193D-03 |PRATT|= 0.135D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550370 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513698 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193443 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.616 0.000 0.000 -151.616 partial forces :FOR003: 3.ATOM 15.300 0.000 0.000 -15.300 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 -151.616 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.300 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 -151.616000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.300000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE980:980. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34242E+00 :EFG001: EFG = 0.44114 *10**21 V / m**2 V20 TOT/SRF= 0.38204 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22057 0.00000 0.00000 -0.22057 0.00000 0.00000 0.00000 -0.22057 0.00000 0.00000 -0.22057 0.00000 0.00000 0.00000 0.44114 0.00000 0.00000 0.44114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61267 *10**21 V / m**2 V20 TOT/SRF= -3.99469 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30633 0.00000 0.00000 2.30633 0.00000 0.00000 0.00000 2.30633 0.00000 0.00000 2.30633 0.00000 0.00000 0.00000 -4.61267 0.00000 0.00000 -4.61267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10770 *10**21 V / m**2 V20 TOT/SRF= -0.09327 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10770 0.00000 0.00000 -0.10770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.573 0.000 0.000 -703.573 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.292 0.000 0.000 -15.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041484E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041484E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557638E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557638E-02 :DEN : DENSITY INTEGRALS = -5974.732703 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54221 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07620 0.54221 -0.46602 v5,v5c,v5x -1.37107 -0.60388 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529115 -3.5529115 -3.5449299 -3.5449299 -3.5432473 :EIG00006: -3.5414374 -2.9731229 -2.9727553 -2.1772549 -2.1772024 :EIG00011: -2.1766624 -2.1765075 -2.1757924 -2.1757924 -2.1756605 :EIG00016: -2.1756605 -2.1746908 -2.1746533 -0.4962512 -0.3966952 :EIG00021: -0.0044612 0.0913333 0.1376365 0.1376365 0.1725267 :EIG00026: 0.2338918 0.2338918 0.2733100 0.2923051 0.3469589 :EIG00031: 0.3559787 0.3559787 0.3939894 0.4766627 0.5777567 :EIG00036: 0.5777567 0.6147405 0.7287365 0.7627425 0.8250399 :EIG00041: 0.8250399 0.8257771 0.9271929 1.0981345 1.1368617 :EIG00046: 1.1368617 1.1625219 1.2070907 1.2198586 1.2198586 :EIG00051: 1.3343260 1.3741406 1.5010216 1.5085660 1.5085660 :EIG00056: 1.6338833 1.6338833 1.6411389 1.7080483 1.7080483 :EIG00061: 1.7565393 1.7741640 1.8148952 1.9704397 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124047 0.178267 2.00000000 :BAN00025: 25 0.140141 0.206423 2.00000000 :BAN00026: 26 0.181167 0.244721 2.00000000 :BAN00027: 27 0.208120 0.249810 2.00000000 :BAN00028: 28 0.215669 0.296404 2.00000000 :BAN00029: 29 0.222293 0.315289 2.00000000 :BAN00030: 30 0.231341 0.346960 1.95292507 :BAN00031: 31 0.286080 0.365708 1.89558406 :BAN00032: 32 0.286135 0.369753 1.86381299 :BAN00033: 33 0.321705 0.459782 0.17684298 :BAN00034: 34 0.322467 0.484373 0.11083491 :BAN00035: 35 0.402551 0.577757 0.00000000 :BAN00036: 36 0.402589 0.577895 0.00000000 :BAN00037: 37 0.614741 0.793134 0.00000000 :BAN00038: 38 0.626958 0.816172 0.00000000 :BAN00039: 39 0.691094 0.862922 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2203 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2232 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.522331 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622142 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1610 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530832880 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446292201 Ry :2S 001: 2S -59.372741157 Ry :2PP001: 2P* -51.074736052 Ry :2P 001: 2P -50.157331480 Ry :3S 001: 3S -6.040439720 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.916 0.000 0.000 551.916 :1S 002: 1S -860.281391775 Ry :2S 002: 2S -108.413458991 Ry :2PP002: 2P* -96.770054438 Ry :2P 002: 2P -94.082764435 Ry :3S 002: 3S -13.170230094 Ry :3PP002: 3P* -9.259178824 Ry :3P 002: 3P -8.890123909 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985934 0.000000 14883.125842 14889.111776 :RTO002: 2 39.161080 0.000000 34991.579658 35030.740738 :RTO003: 3 13.989911 0.000000 0.000000 13.989911 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514165 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193920 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550370 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513698 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193443 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001526 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000478 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000450 :DIS : CHARGE DISTANCE ( 0.0001526 for atom 1 spin 1) 0.0000818 :BIG check (qbig,qrms,qtot) 0.509D-04 0.678D-04 0.818D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88486 DISTAN 0.0000623 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001092 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 52 :INFO : Reduction 3.4353 Expected 0.9795 Next 0.2260 All 4.0461 :INFO : Bounds 0.493D-01 0.200D+00 0.443D+00 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.814 RED 3.435 PRED 0.979 NEXT 0.226 :INFO : DMIXM and Projections 0.493D-01 0.226D+00 :DIRP : |BROYD|= 0.465D-04 |PRATT|= 0.613D-04 ANGLE= 46.1 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.272D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550392 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517664 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193441 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.657 0.000 0.000 -151.657 partial forces :FOR003: 3.ATOM 15.292 0.000 0.000 -15.292 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 -151.657 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.292 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 -151.657000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.292000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE981:981. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34242E+00 :EFG001: EFG = 0.44199 *10**21 V / m**2 V20 TOT/SRF= 0.38278 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22100 0.00000 0.00000 -0.22100 0.00000 0.00000 0.00000 -0.22100 0.00000 0.00000 -0.22100 0.00000 0.00000 0.00000 0.44199 0.00000 0.00000 0.44199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61236 *10**21 V / m**2 V20 TOT/SRF= -3.99442 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30618 0.00000 0.00000 2.30618 0.00000 0.00000 0.00000 2.30618 0.00000 0.00000 2.30618 0.00000 0.00000 0.00000 -4.61236 0.00000 0.00000 -4.61236 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10770 *10**21 V / m**2 V20 TOT/SRF= -0.09327 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10770 0.00000 0.00000 -0.10770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.589 0.000 0.000 -703.589 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.291 0.000 0.000 -15.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041531E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041531E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557619E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557619E-02 :DEN : DENSITY INTEGRALS = -5974.732802 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54221 -0.60388 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07620 0.54221 -0.46602 v5,v5c,v5x -1.37107 -0.60388 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529098 -3.5529098 -3.5449281 -3.5449281 -3.5432495 :EIG00006: -3.5414396 -2.9731231 -2.9727555 -2.1772545 -2.1772020 :EIG00011: -2.1766620 -2.1765071 -2.1757920 -2.1757920 -2.1756601 :EIG00016: -2.1756601 -2.1746904 -2.1746529 -0.4962512 -0.3966951 :EIG00021: -0.0044610 0.0913345 0.1376360 0.1376360 0.1725282 :EIG00026: 0.2338915 0.2338915 0.2733091 0.2923039 0.3469611 :EIG00031: 0.3559783 0.3559783 0.3939913 0.4766630 0.5777565 :EIG00036: 0.5777565 0.6147406 0.7287373 0.7627421 0.8250403 :EIG00041: 0.8250403 0.8257764 0.9271929 1.0981348 1.1368617 :EIG00046: 1.1368617 1.1625219 1.2070910 1.2198587 1.2198587 :EIG00051: 1.3343261 1.3741404 1.5010223 1.5085664 1.5085664 :EIG00056: 1.6338833 1.6338833 1.6411388 1.7080483 1.7080483 :EIG00061: 1.7565390 1.7741632 1.8148955 1.9704400 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124047 0.178267 2.00000000 :BAN00025: 25 0.140141 0.206423 2.00000000 :BAN00026: 26 0.181167 0.244720 2.00000000 :BAN00027: 27 0.208120 0.249810 2.00000000 :BAN00028: 28 0.215669 0.296403 2.00000000 :BAN00029: 29 0.222293 0.315288 2.00000000 :BAN00030: 30 0.231341 0.346962 1.95292776 :BAN00031: 31 0.286081 0.365708 1.89556958 :BAN00032: 32 0.286135 0.369753 1.86381425 :BAN00033: 33 0.321704 0.459782 0.17685209 :BAN00034: 34 0.322466 0.484374 0.11083632 :BAN00035: 35 0.402552 0.577756 0.00000000 :BAN00036: 36 0.402589 0.577894 0.00000000 :BAN00037: 37 0.614741 0.793134 0.00000000 :BAN00038: 38 0.626958 0.816173 0.00000000 :BAN00039: 39 0.691094 0.862922 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152391 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2203 0.0303 2.1455 4.3359 0.0000 1.3388 1.2501 1.2232 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.521130 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852130 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622106 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619392 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1610 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530817466 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446287733 Ry :2S 001: 2S -59.372738347 Ry :2PP001: 2P* -51.074733019 Ry :2P 001: 2P -50.157328467 Ry :3S 001: 3S -6.040439244 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.925 0.000 0.000 551.925 :1S 002: 1S -860.281391258 Ry :2S 002: 2S -108.413458512 Ry :2PP002: 2P* -96.770053956 Ry :2P 002: 2P -94.082763953 Ry :3S 002: 3S -13.170229676 Ry :3PP002: 3P* -9.259178410 Ry :3P 002: 3P -8.890123498 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985938 0.000000 14883.125770 14889.111709 :RTO002: 2 39.161078 0.000000 34991.579652 35030.740730 :RTO003: 3 13.989912 0.000000 0.000000 13.989912 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521155 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514163 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193921 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550392 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517664 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193441 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001512 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000479 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000452 :DIS : CHARGE DISTANCE ( 0.0001512 for atom 1 spin 1) 0.0000815 :BIG check (qbig,qrms,qtot) 0.504D-04 0.673D-04 0.815D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88486 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001049 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 53 :INFO : Reduction 0.9656 Expected 0.2260 Next 0.2208 All 0.9611 :INFO : Bounds 0.513D-01 0.200D+00 0.453D+00 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.725 RED 0.966 PRED 0.226 NEXT 0.221 :INFO : DMIXM and Projections 0.513D-01 0.221D+00 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.607D-04 ANGLE= 138.7 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.272D-03 ANGLE= 150.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550186 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517785 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513686 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193436 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.664 0.000 0.000 -151.664 partial forces :FOR003: 3.ATOM 15.291 0.000 0.000 -15.291 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 -151.664 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.291 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 -151.664000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE982:982. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34242E+00 :EFG001: EFG = 0.43568 *10**21 V / m**2 V20 TOT/SRF= 0.37731 -0.01042 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21784 0.00000 0.00000 -0.21784 0.00000 0.00000 0.00000 -0.21784 0.00000 0.00000 -0.21784 0.00000 0.00000 0.00000 0.43568 0.00000 0.00000 0.43568 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61545 *10**21 V / m**2 V20 TOT/SRF= -3.99710 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30773 0.00000 0.00000 2.30773 0.00000 0.00000 0.00000 2.30773 0.00000 0.00000 2.30773 0.00000 0.00000 0.00000 -4.61545 0.00000 0.00000 -4.61545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.424 0.000 0.000 -703.424 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.305 0.000 0.000 -15.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557800E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557800E-02 :DEN : DENSITY INTEGRALS = -5974.732612 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54220 -0.60390 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07619 0.54220 -0.46601 v5,v5c,v5x -1.37107 -0.60390 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529146 -3.5529146 -3.5449330 -3.5449330 -3.5432266 :EIG00006: -3.5414167 -2.9731256 -2.9727579 -2.1772568 -2.1772043 :EIG00011: -2.1766643 -2.1765094 -2.1757938 -2.1757938 -2.1756619 :EIG00016: -2.1756619 -2.1746921 -2.1746547 -0.4962502 -0.3966948 :EIG00021: -0.0044615 0.0913303 0.1376440 0.1376440 0.1725239 :EIG00026: 0.2338964 0.2338964 0.2733199 0.2923179 0.3469527 :EIG00031: 0.3559859 0.3559859 0.3939847 0.4766616 0.5777601 :EIG00036: 0.5777601 0.6147411 0.7287349 0.7627462 0.8250381 :EIG00041: 0.8250381 0.8257816 0.9271933 1.0981316 1.1368623 :EIG00046: 1.1368623 1.1625222 1.2070892 1.2198585 1.2198585 :EIG00051: 1.3343256 1.3741427 1.5010186 1.5085641 1.5085641 :EIG00056: 1.6338832 1.6338832 1.6411425 1.7080501 1.7080501 :EIG00061: 1.7565410 1.7741697 1.8148942 1.9704370 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124045 0.178268 2.00000000 :BAN00025: 25 0.140145 0.206428 2.00000000 :BAN00026: 26 0.181169 0.244727 2.00000000 :BAN00027: 27 0.208120 0.249812 2.00000000 :BAN00028: 28 0.215676 0.296416 2.00000000 :BAN00029: 29 0.222298 0.315298 2.00000000 :BAN00030: 30 0.231341 0.346954 1.95291296 :BAN00031: 31 0.286086 0.365715 1.89565751 :BAN00032: 32 0.286139 0.369760 1.86380146 :BAN00033: 33 0.321716 0.459785 0.17679598 :BAN00034: 34 0.322478 0.484372 0.11083209 :BAN00035: 35 0.402556 0.577760 0.00000000 :BAN00036: 36 0.402593 0.577898 0.00000000 :BAN00037: 37 0.614741 0.793134 0.00000000 :BAN00038: 38 0.626957 0.816172 0.00000000 :BAN00039: 39 0.691097 0.862924 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2203 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2232 2.4080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1493 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.529727 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852145 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2456 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622282 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619400 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1610 0.0646 0.1869 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530733940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446303810 Ry :2S 001: 2S -59.372747013 Ry :2PP001: 2P* -51.074742734 Ry :2P 001: 2P -50.157338086 Ry :3S 001: 3S -6.040435061 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.836 0.000 0.000 551.836 :1S 002: 1S -860.281392759 Ry :2S 002: 2S -108.413460262 Ry :2PP002: 2P* -96.770055643 Ry :2P 002: 2P -94.082765647 Ry :3S 002: 3S -13.170231791 Ry :3PP002: 3P* -9.259180499 Ry :3P 002: 3P -8.890125579 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985889 0.000000 14883.126249 14889.112138 :RTO002: 2 39.161098 0.000000 34991.579689 35030.740787 :RTO003: 3 13.989925 0.000000 0.000000 13.989925 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521521 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515424 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514314 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550186 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517785 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513686 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193436 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000611 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000526 :DIS : CHARGE DISTANCE ( 0.0001833 for atom 1 spin 1) 0.0000990 :BIG check (qbig,qrms,qtot) 0.611D-04 0.817D-04 0.990D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88486 DISTAN 0.0000752 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001358 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 54 :INFO : Reduction 1.2690 Expected 0.2208 Next 0.1724 All 1.2923 :INFO : Bounds 0.397D-01 0.200D+00 0.580D+00 0.397D-01 :DIRM : MEMORY 8/8 RESCALE 4.652 RED 1.269 PRED 0.221 NEXT 0.172 :INFO : DMIXM and Projections 0.397D-01 0.172D+00 :DIRP : |BROYD|= 0.273D-04 |PRATT|= 0.575D-04 ANGLE= 40.4 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.272D-03 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550211 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517772 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193432 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.588 0.000 0.000 -151.588 partial forces :FOR003: 3.ATOM 15.305 0.000 0.000 -15.305 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 -151.588 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.305 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 -151.588000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.305000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE983:983. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34242E+00 :EFG001: EFG = 0.43583 *10**21 V / m**2 V20 TOT/SRF= 0.37744 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21791 0.00000 0.00000 -0.21791 0.00000 0.00000 0.00000 -0.21791 0.00000 0.00000 -0.21791 0.00000 0.00000 0.00000 0.43583 0.00000 0.00000 0.43583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61518 *10**21 V / m**2 V20 TOT/SRF= -3.99686 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30759 0.00000 0.00000 2.30759 0.00000 0.00000 0.00000 2.30759 0.00000 0.00000 2.30759 0.00000 0.00000 0.00000 -4.61518 0.00000 0.00000 -4.61518 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.375 0.000 0.000 -703.375 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.307 0.000 0.000 -15.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041064E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041064E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557803E-02 :DEN : DENSITY INTEGRALS = -5974.732706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54220 -0.60389 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07619 0.54220 -0.46601 v5,v5c,v5x -1.37107 -0.60389 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529140 -3.5529140 -3.5449324 -3.5449324 -3.5432271 :EIG00006: -3.5414172 -2.9731271 -2.9727594 -2.1772560 -2.1772035 :EIG00011: -2.1766635 -2.1765086 -2.1757931 -2.1757931 -2.1756612 :EIG00016: -2.1756612 -2.1746914 -2.1746540 -0.4962496 -0.3966943 :EIG00021: -0.0044614 0.0913312 0.1376442 0.1376442 0.1725247 :EIG00026: 0.2338967 0.2338967 0.2733197 0.2923178 0.3469537 :EIG00031: 0.3559860 0.3559860 0.3939854 0.4766615 0.5777600 :EIG00036: 0.5777600 0.6147413 0.7287356 0.7627462 0.8250382 :EIG00041: 0.8250382 0.8257816 0.9271933 1.0981310 1.1368624 :EIG00046: 1.1368624 1.1625220 1.2070891 1.2198586 1.2198586 :EIG00051: 1.3343255 1.3741430 1.5010190 1.5085641 1.5085641 :EIG00056: 1.6338830 1.6338830 1.6411433 1.7080503 1.7080503 :EIG00061: 1.7565408 1.7741698 1.8148942 1.9704366 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124046 0.178268 2.00000000 :BAN00025: 25 0.140146 0.206428 2.00000000 :BAN00026: 26 0.181169 0.244727 2.00000000 :BAN00027: 27 0.208121 0.249812 2.00000000 :BAN00028: 28 0.215676 0.296416 2.00000000 :BAN00029: 29 0.222299 0.315298 2.00000000 :BAN00030: 30 0.231341 0.346954 1.95291393 :BAN00031: 31 0.286086 0.365715 1.89565224 :BAN00032: 32 0.286139 0.369760 1.86380133 :BAN00033: 33 0.321715 0.459785 0.17679981 :BAN00034: 34 0.322478 0.484373 0.11083268 :BAN00035: 35 0.402556 0.577760 0.00000000 :BAN00036: 36 0.402593 0.577898 0.00000000 :BAN00037: 37 0.614741 0.793134 0.00000000 :BAN00038: 38 0.626957 0.816173 0.00000000 :BAN00039: 39 0.691097 0.862924 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152349 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2203 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2232 2.4080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1493 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.529376 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852144 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2456 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622287 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619401 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1610 0.0646 0.1869 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530711746 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446300731 Ry :2S 001: 2S -59.372745612 Ry :2PP001: 2P* -51.074741121 Ry :2P 001: 2P -50.157336492 Ry :3S 001: 3S -6.040434876 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.808 0.000 0.000 551.808 :1S 002: 1S -860.281391606 Ry :2S 002: 2S -108.413459223 Ry :2PP002: 2P* -96.770054583 Ry :2P 002: 2P -94.082764590 Ry :3S 002: 3S -13.170231023 Ry :3PP002: 3P* -9.259179735 Ry :3P 002: 3P -8.890124821 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985884 0.000000 14883.126220 14889.112104 :RTO002: 2 39.161084 0.000000 34991.579682 35030.740767 :RTO003: 3 13.989933 0.000000 0.000000 13.989933 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515411 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514309 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6194011 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550211 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517772 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193432 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001841 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000543 :DIS : CHARGE DISTANCE ( 0.0001841 for atom 1 spin 1) 0.0000997 :BIG check (qbig,qrms,qtot) 0.614D-04 0.822D-04 0.997D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88486 DISTAN 0.0000740 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001337 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 55 :INFO : Reduction 0.9846 Expected 0.1724 Next 0.1418 All 0.9845 :INFO : Bounds 0.403D-01 0.200D+00 0.705D+00 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 4.581 RED 0.985 PRED 0.172 NEXT 0.142 :INFO : DMIXM and Projections 0.403D-01 0.142D+00 :DIRP : |BROYD|= 0.178D-03 |PRATT|= 0.566D-04 ANGLE= 37.7 DEGREES :DIRB : |BROYD|= 0.828D-03 |PRATT|= 0.272D-03 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550197 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513652 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193480 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306350 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.567 0.000 0.000 -151.567 partial forces :FOR003: 3.ATOM 15.307 0.000 0.000 -15.307 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 -151.567 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.307 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 -151.567000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.307000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE984:984. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34240E+00 :EFG001: EFG = 0.44417 *10**21 V / m**2 V20 TOT/SRF= 0.38466 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22208 0.00000 0.00000 -0.22208 0.00000 0.00000 0.00000 -0.22208 0.00000 0.00000 -0.22208 0.00000 0.00000 0.00000 0.44417 0.00000 0.00000 0.44417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61377 *10**21 V / m**2 V20 TOT/SRF= -3.99564 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30688 0.00000 0.00000 2.30688 0.00000 0.00000 0.00000 2.30688 0.00000 0.00000 2.30688 0.00000 0.00000 0.00000 -4.61377 0.00000 0.00000 -4.61377 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.211 0.000 0.000 -704.211 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.257 0.000 0.000 -15.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407981E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407981E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041592E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041592E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557478E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557478E-02 :DEN : DENSITY INTEGRALS = -5974.732045 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54223 -0.60390 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54223 -0.46602 v5,v5c,v5x -1.37108 -0.60390 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529094 -3.5529094 -3.5449277 -3.5449277 -3.5432535 :EIG00006: -3.5414437 -2.9731062 -2.9727386 -2.1772623 -2.1772097 :EIG00011: -2.1766698 -2.1765149 -2.1757993 -2.1757993 -2.1756674 :EIG00016: -2.1756674 -2.1746976 -2.1746601 -0.4962583 -0.3967006 :EIG00021: -0.0044619 0.0913287 0.1376304 0.1376304 0.1725243 :EIG00026: 0.2338862 0.2338862 0.2733077 0.2922995 0.3469595 :EIG00031: 0.3559750 0.3559750 0.3939911 0.4766646 0.5777557 :EIG00036: 0.5777557 0.6147375 0.7287321 0.7627410 0.8250413 :EIG00041: 0.8250413 0.8257738 0.9271926 1.0981426 1.1368603 :EIG00046: 1.1368603 1.1625249 1.2070937 1.2198584 1.2198584 :EIG00051: 1.3343269 1.3741360 1.5010199 1.5085681 1.5085681 :EIG00056: 1.6338848 1.6338848 1.6411286 1.7080459 1.7080459 :EIG00061: 1.7565403 1.7741587 1.8148971 1.9704458 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124042 0.178263 2.00000000 :BAN00025: 25 0.140137 0.206422 2.00000000 :BAN00026: 26 0.181163 0.244715 2.00000000 :BAN00027: 27 0.208116 0.249807 2.00000000 :BAN00028: 28 0.215665 0.296398 2.00000000 :BAN00029: 29 0.222286 0.315285 2.00000000 :BAN00030: 30 0.231336 0.346960 1.95292831 :BAN00031: 31 0.286076 0.365704 1.89556671 :BAN00032: 32 0.286131 0.369748 1.86382156 :BAN00033: 33 0.321701 0.459781 0.17684764 :BAN00034: 34 0.322463 0.484374 0.11083579 :BAN00035: 35 0.402551 0.577756 0.00000000 :BAN00036: 36 0.402588 0.577893 0.00000000 :BAN00037: 37 0.614737 0.793134 0.00000000 :BAN00038: 38 0.626961 0.816169 0.00000000 :BAN00039: 39 0.691095 0.862918 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4815 6.2203 0.0303 2.1456 4.3359 0.0000 1.3388 1.2501 1.2232 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.519812 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.621971 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3116 0.1610 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531027335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446308704 Ry :2S 001: 2S -59.372744400 Ry :2PP001: 2P* -51.074740878 Ry :2P 001: 2P -50.157336166 Ry :3S 001: 3S -6.040439646 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.283 0.000 0.000 552.283 :1S 002: 1S -860.281403486 Ry :2S 002: 2S -108.413469352 Ry :2PP002: 2P* -96.770065053 Ry :2P 002: 2P -94.082775017 Ry :3S 002: 3S -13.170237368 Ry :3PP002: 3P* -9.259186075 Ry :3P 002: 3P -8.890131105 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986010 0.000000 14883.125803 14889.111813 :RTO002: 2 39.161232 0.000000 34991.579701 35030.740933 :RTO003: 3 13.989822 0.000000 0.000000 13.989822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521013 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514209 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193787 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550197 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513652 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193480 :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 = 0.0000541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000281 :DIS : CHARGE DISTANCE ( 0.0001307 for atom 1 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.436D-04 0.589D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88486 DISTAN 0.0000652 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001106 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.450D+01 :INFO : Number of Memory Steps 8 Skipping 56 :INFO : Reduction 0.8544 Expected 0.1418 Next 0.1574 All 0.8300 :INFO : Bounds 0.486D-01 0.200D+00 0.635D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 4.498 RED 0.854 PRED 0.142 NEXT 0.157 :INFO : DMIXM and Projections 0.486D-01 0.157D+00 :DIRP : |BROYD|= 0.502D-04 |PRATT|= 0.590D-04 ANGLE= 30.9 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.272D-03 ANGLE= 27.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550218 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193482 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.928 0.000 0.000 -151.928 partial forces :FOR003: 3.ATOM 15.257 0.000 0.000 -15.257 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.928 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.257 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.928000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.257000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE985:985. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34240E+00 :EFG001: EFG = 0.44554 *10**21 V / m**2 V20 TOT/SRF= 0.38585 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22277 0.00000 0.00000 -0.22277 0.00000 0.00000 0.00000 -0.22277 0.00000 0.00000 -0.22277 0.00000 0.00000 0.00000 0.44554 0.00000 0.00000 0.44554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.61245 *10**21 V / m**2 V20 TOT/SRF= -3.99450 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30623 0.00000 0.00000 2.30623 0.00000 0.00000 0.00000 2.30623 0.00000 0.00000 2.30623 0.00000 0.00000 0.00000 -4.61245 0.00000 0.00000 -4.61245 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.220 0.000 0.000 -704.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.253 0.000 0.000 -15.253 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041822E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4041822E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557421E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557421E-02 :DEN : DENSITY INTEGRALS = -5974.731921 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54223 -0.60389 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54223 -0.46602 v5,v5c,v5x -1.37108 -0.60389 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529082 -3.5529082 -3.5449265 -3.5449265 -3.5432571 :EIG00006: -3.5414472 -2.9731047 -2.9727371 -2.1772630 -2.1772105 :EIG00011: -2.1766706 -2.1765157 -2.1758005 -2.1758005 -2.1756686 :EIG00016: -2.1756686 -2.1746989 -2.1746614 -0.4962588 -0.3967010 :EIG00021: -0.0044623 0.0913292 0.1376293 0.1376293 0.1725252 :EIG00026: 0.2338855 0.2338855 0.2733060 0.2922974 0.3469612 :EIG00031: 0.3559739 0.3559739 0.3939926 0.4766644 0.5777552 :EIG00036: 0.5777552 0.6147370 0.7287324 0.7627401 0.8250415 :EIG00041: 0.8250415 0.8257731 0.9271923 1.0981430 1.1368601 :EIG00046: 1.1368601 1.1625245 1.2070932 1.2198583 1.2198583 :EIG00051: 1.3343270 1.3741356 1.5010200 1.5085682 1.5085682 :EIG00056: 1.6338848 1.6338848 1.6411275 1.7080454 1.7080454 :EIG00061: 1.7565399 1.7741576 1.8148973 1.9704461 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124042 0.178262 2.00000000 :BAN00025: 25 0.140136 0.206421 2.00000000 :BAN00026: 26 0.181162 0.244714 2.00000000 :BAN00027: 27 0.208116 0.249807 2.00000000 :BAN00028: 28 0.215664 0.296396 2.00000000 :BAN00029: 29 0.222285 0.315284 2.00000000 :BAN00030: 30 0.231336 0.346962 1.95293127 :BAN00031: 31 0.286075 0.365703 1.89555130 :BAN00032: 32 0.286130 0.369747 1.86382338 :BAN00033: 33 0.321699 0.459781 0.17685688 :BAN00034: 34 0.322462 0.484374 0.11083716 :BAN00035: 35 0.402550 0.577755 0.00000000 :BAN00036: 36 0.402588 0.577893 0.00000000 :BAN00037: 37 0.614737 0.793134 0.00000000 :BAN00038: 38 0.626961 0.816169 0.00000000 :BAN00039: 39 0.691094 0.862917 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152410 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4815 6.2203 0.0303 2.1456 4.3359 0.0000 1.3389 1.2501 1.2232 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.518366 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852134 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622030 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619378 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3116 0.1610 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531060051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446312857 Ry :2S 001: 2S -59.372744908 Ry :2PP001: 2P* -51.074741788 Ry :2P 001: 2P -50.157337041 Ry :3S 001: 3S -6.040439905 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.285 0.000 0.000 552.285 :1S 002: 1S -860.281406176 Ry :2S 002: 2S -108.413471397 Ry :2PP002: 2P* -96.770067207 Ry :2P 002: 2P -94.082777157 Ry :3S 002: 3S -13.170238463 Ry :3PP002: 3P* -9.259187165 Ry :3P 002: 3P -8.890132181 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986019 0.000000 14883.125701 14889.111720 :RTO002: 2 39.161243 0.000000 34991.579693 35030.740936 :RTO003: 3 13.989813 0.000000 0.000000 13.989813 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520987 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514203 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550218 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193482 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001270 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000273 :DIS : CHARGE DISTANCE ( 0.0001270 for atom 1 spin 1) 0.0000692 :BIG check (qbig,qrms,qtot) 0.423D-04 0.573D-04 0.692D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88485 DISTAN 0.0000626 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001072 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 57 :INFO : Reduction 0.9643 Expected 0.1574 Next 0.0494 All 0.9681 :INFO : Bounds 0.502D-01 0.200D+00 0.202D+01 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 4.421 RED 0.964 PRED 0.157 NEXT 0.049 :INFO : DMIXM and Projections 0.502D-01 0.494D-01 :DIRP : |BROYD|= 0.492D-03 |PRATT|= 0.575D-04 ANGLE= 40.2 DEGREES :DIRB : |BROYD|= 0.106D-02 |PRATT|= 0.271D-03 ANGLE= 32.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550538 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517623 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513648 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193460 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.935 0.000 0.000 -151.935 partial forces :FOR003: 3.ATOM 15.253 0.000 0.000 -15.253 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 -151.935 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.253 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 -151.935000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.253000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE986:986. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34240E+00 :EFG001: EFG = 0.45271 *10**21 V / m**2 V20 TOT/SRF= 0.39206 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22636 0.00000 0.00000 -0.22636 0.00000 0.00000 0.00000 -0.22636 0.00000 0.00000 -0.22636 0.00000 0.00000 0.00000 0.45271 0.00000 0.00000 0.45271 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59945 *10**21 V / m**2 V20 TOT/SRF= -3.98324 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29972 0.00000 0.00000 2.29972 0.00000 0.00000 0.00000 2.29972 0.00000 0.00000 2.29972 0.00000 0.00000 0.00000 -4.59945 0.00000 0.00000 -4.59945 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.577 0.000 0.000 -703.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.255 0.000 0.000 -15.255 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407940E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043791E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043791E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557109E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557109E-02 :DEN : DENSITY INTEGRALS = -5974.731171 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54223 -0.60387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07620 0.54223 -0.46603 v5,v5c,v5x -1.37106 -0.60387 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529040 -3.5529040 -3.5449222 -3.5449222 -3.5432776 :EIG00006: -3.5414678 -2.9731078 -2.9727401 -2.1772631 -2.1772106 :EIG00011: -2.1766709 -2.1765160 -2.1758049 -2.1758049 -2.1756730 :EIG00016: -2.1756730 -2.1747048 -2.1746673 -0.4962564 -0.3966992 :EIG00021: -0.0044662 0.0913345 0.1376260 0.1376260 0.1725320 :EIG00026: 0.2338847 0.2338847 0.2732949 0.2922868 0.3469703 :EIG00031: 0.3559689 0.3559689 0.3939992 0.4766591 0.5777522 :EIG00036: 0.5777522 0.6147355 0.7287372 0.7627351 0.8250400 :EIG00041: 0.8250400 0.8257714 0.9271896 1.0981368 1.1368594 :EIG00046: 1.1368594 1.1625170 1.2070847 1.2198571 1.2198571 :EIG00051: 1.3343264 1.3741368 1.5010212 1.5085660 1.5085660 :EIG00056: 1.6338827 1.6338827 1.6411290 1.7080431 1.7080431 :EIG00061: 1.7565355 1.7741553 1.8148956 1.9704411 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124046 0.178265 2.00000000 :BAN00025: 25 0.140134 0.206414 2.00000000 :BAN00026: 26 0.181164 0.244712 2.00000000 :BAN00027: 27 0.208119 0.249808 2.00000000 :BAN00028: 28 0.215659 0.296387 2.00000000 :BAN00029: 29 0.222283 0.315275 2.00000000 :BAN00030: 30 0.231335 0.346971 1.95294790 :BAN00031: 31 0.286072 0.365699 1.89546690 :BAN00032: 32 0.286129 0.369743 1.86382788 :BAN00033: 33 0.321691 0.459777 0.17691231 :BAN00034: 34 0.322454 0.484371 0.11084501 :BAN00035: 35 0.402546 0.577752 0.00000000 :BAN00036: 36 0.402583 0.577890 0.00000000 :BAN00037: 37 0.614735 0.793131 0.00000000 :BAN00038: 38 0.626956 0.816170 0.00000000 :BAN00039: 39 0.691090 0.862918 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152423 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4815 6.2203 0.0303 2.1456 4.3359 0.0000 1.3389 1.2500 1.2231 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.510933 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622874 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619381 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531205987 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446348264 Ry :2S 001: 2S -59.372754648 Ry :2PP001: 2P* -51.074754350 Ry :2P 001: 2P -50.157349353 Ry :3S 001: 3S -6.040443949 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.884 0.000 0.000 551.884 :1S 002: 1S -860.281419794 Ry :2S 002: 2S -108.413480348 Ry :2PP002: 2P* -96.770076898 Ry :2P 002: 2P -94.082786751 Ry :3S 002: 3S -13.170241954 Ry :3PP002: 3P* -9.259190620 Ry :3P 002: 3P -8.890135555 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986013 0.000000 14883.124967 14889.110980 :RTO002: 2 39.161190 0.000000 34991.579574 35030.740763 :RTO003: 3 13.989824 0.000000 0.000000 13.989824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520858 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514107 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193807 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550538 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517623 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513648 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193460 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0001097 for atom 1 spin 1) 0.0000608 :BIG check (qbig,qrms,qtot) 0.366D-04 0.495D-04 0.608D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000438 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0000849 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 58 :INFO : Reduction 0.7476 Expected 0.0494 Next 0.0586 All 0.7881 :INFO : Bounds 0.637D-01 0.200D+00 0.171D+01 0.637D-01 :DIRM : MEMORY 8/8 RESCALE 4.374 RED 0.748 PRED 0.049 NEXT 0.059 :INFO : DMIXM and Projections 0.637D-01 0.586D-01 :DIRP : |BROYD|= 0.188D-04 |PRATT|= 0.506D-04 ANGLE= 30.7 DEGREES :DIRB : |BROYD|= 0.765D-04 |PRATT|= 0.271D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550548 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193462 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306365 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.693 0.000 0.000 -151.693 partial forces :FOR003: 3.ATOM 15.255 0.000 0.000 -15.255 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 -151.693 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.255 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 -151.693000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.255000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE987:987. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34240E+00 :EFG001: EFG = 0.45294 *10**21 V / m**2 V20 TOT/SRF= 0.39226 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22647 0.00000 0.00000 -0.22647 0.00000 0.00000 0.00000 -0.22647 0.00000 0.00000 -0.22647 0.00000 0.00000 0.00000 0.45294 0.00000 0.00000 0.45294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59912 *10**21 V / m**2 V20 TOT/SRF= -3.98296 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29956 0.00000 0.00000 2.29956 0.00000 0.00000 0.00000 2.29956 0.00000 0.00000 2.29956 0.00000 0.00000 0.00000 -4.59912 0.00000 0.00000 -4.59912 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.601 0.000 0.000 -703.601 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.254 0.000 0.000 -15.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407901E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407901E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043859E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043859E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557096E-02 :DEN : DENSITY INTEGRALS = -5974.731191 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54223 -0.60387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07620 0.54223 -0.46603 v5,v5c,v5x -1.37106 -0.60387 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529041 -3.5529041 -3.5449224 -3.5449224 -3.5432790 :EIG00006: -3.5414692 -2.9731076 -2.9727400 -2.1772626 -2.1772101 :EIG00011: -2.1766704 -2.1765155 -2.1758045 -2.1758045 -2.1756726 :EIG00016: -2.1756726 -2.1747043 -2.1746669 -0.4962566 -0.3966993 :EIG00021: -0.0044664 0.0913343 0.1376253 0.1376253 0.1725317 :EIG00026: 0.2338842 0.2338842 0.2732942 0.2922858 0.3469703 :EIG00031: 0.3559683 0.3559683 0.3939990 0.4766591 0.5777519 :EIG00036: 0.5777519 0.6147353 0.7287371 0.7627348 0.8250400 :EIG00041: 0.8250400 0.8257712 0.9271895 1.0981371 1.1368594 :EIG00046: 1.1368594 1.1625169 1.2070847 1.2198571 1.2198571 :EIG00051: 1.3343265 1.3741366 1.5010213 1.5085661 1.5085661 :EIG00056: 1.6338827 1.6338827 1.6411285 1.7080428 1.7080428 :EIG00061: 1.7565355 1.7741549 1.8148955 1.9704413 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124045 0.178265 2.00000000 :BAN00025: 25 0.140134 0.206414 2.00000000 :BAN00026: 26 0.181163 0.244712 2.00000000 :BAN00027: 27 0.208118 0.249808 2.00000000 :BAN00028: 28 0.215659 0.296386 2.00000000 :BAN00029: 29 0.222282 0.315274 2.00000000 :BAN00030: 30 0.231335 0.346971 1.95294834 :BAN00031: 31 0.286072 0.365698 1.89546356 :BAN00032: 32 0.286128 0.369743 1.86382895 :BAN00033: 33 0.321690 0.459777 0.17691426 :BAN00034: 34 0.322453 0.484371 0.11084489 :BAN00035: 35 0.402545 0.577752 0.00000000 :BAN00036: 36 0.402583 0.577890 0.00000000 :BAN00037: 37 0.614735 0.793131 0.00000000 :BAN00038: 38 0.626956 0.816170 0.00000000 :BAN00039: 39 0.691090 0.862917 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43159 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4815 6.2203 0.0303 2.1456 4.3359 0.0000 1.3389 1.2500 1.2231 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.510516 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852123 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622880 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619380 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531214904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446348352 Ry :2S 001: 2S -59.372754676 Ry :2PP001: 2P* -51.074754372 Ry :2P 001: 2P -50.157349376 Ry :3S 001: 3S -6.040444524 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.898 0.000 0.000 551.898 :1S 002: 1S -860.281418552 Ry :2S 002: 2S -108.413479273 Ry :2PP002: 2P* -96.770075788 Ry :2P 002: 2P -94.082785646 Ry :3S 002: 3S -13.170241447 Ry :3PP002: 3P* -9.259190119 Ry :3P 002: 3P -8.890135065 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986019 0.000000 14883.124930 14889.110949 :RTO002: 2 39.161188 0.000000 34991.579547 35030.740735 :RTO003: 3 13.989824 0.000000 0.000000 13.989824 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520818 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516201 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514091 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550548 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193462 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001059 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000386 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000316 :DIS : CHARGE DISTANCE ( 0.0001059 for atom 1 spin 1) 0.0000587 :BIG check (qbig,qrms,qtot) 0.353D-04 0.478D-04 0.587D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000428 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0000830 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.433D+01 :INFO : Number of Memory Steps 8 Skipping 59 :INFO : Reduction 0.9774 Expected 0.0586 Next 0.0324 All 0.9784 :INFO : Bounds 0.651D-01 0.200D+00 0.308D+01 0.651D-01 :DIRM : MEMORY 8/8 RESCALE 4.328 RED 0.977 PRED 0.059 NEXT 0.032 :INFO : DMIXM and Projections 0.651D-01 0.324D-01 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.499D-04 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.650D-03 |PRATT|= 0.271D-03 ANGLE= 19.5 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517575 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513654 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193473 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.703 0.000 0.000 -151.703 partial forces :FOR003: 3.ATOM 15.254 0.000 0.000 -15.254 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 -151.703 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.254 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 -151.703000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.254000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE988:988. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34239E+00 :EFG001: EFG = 0.45495 *10**21 V / m**2 V20 TOT/SRF= 0.39400 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22748 0.00000 0.00000 -0.22748 0.00000 0.00000 0.00000 -0.22748 0.00000 0.00000 -0.22748 0.00000 0.00000 0.00000 0.45495 0.00000 0.00000 0.45495 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59727 *10**21 V / m**2 V20 TOT/SRF= -3.98136 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29864 0.00000 0.00000 2.29864 0.00000 0.00000 0.00000 2.29864 0.00000 0.00000 2.29864 0.00000 0.00000 0.00000 -4.59727 0.00000 0.00000 -4.59727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.845 0.000 0.000 -703.845 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.247 0.000 0.000 -15.247 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407505E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407505E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044321E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044321E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557000E-02 :DEN : DENSITY INTEGRALS = -5974.731475 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54224 -0.60387 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07620 0.54224 -0.46603 v5,v5c,v5x -1.37106 -0.60387 -0.76720 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529026 -3.5529026 -3.5449208 -3.5449208 -3.5432893 :EIG00006: -3.5414795 -2.9731066 -2.9727389 -2.1772589 -2.1772064 :EIG00011: -2.1766667 -2.1765119 -2.1758013 -2.1758013 -2.1756695 :EIG00016: -2.1756695 -2.1747013 -2.1746638 -0.4962587 -0.3967004 :EIG00021: -0.0044670 0.0913339 0.1376205 0.1376205 0.1725313 :EIG00026: 0.2338809 0.2338809 0.2732894 0.2922793 0.3469727 :EIG00031: 0.3559641 0.3559641 0.3940004 0.4766599 0.5777506 :EIG00036: 0.5777506 0.6147344 0.7287370 0.7627330 0.8250405 :EIG00041: 0.8250405 0.8257693 0.9271893 1.0981400 1.1368588 :EIG00046: 1.1368588 1.1625166 1.2070858 1.2198572 1.2198572 :EIG00051: 1.3343272 1.3741350 1.5010222 1.5085670 1.5085670 :EIG00056: 1.6338831 1.6338831 1.6411247 1.7080410 1.7080410 :EIG00061: 1.7565351 1.7741518 1.8148957 1.9704434 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124044 0.178263 2.00000000 :BAN00025: 25 0.140131 0.206411 2.00000000 :BAN00026: 26 0.181161 0.244708 2.00000000 :BAN00027: 27 0.208117 0.249805 2.00000000 :BAN00028: 28 0.215655 0.296380 2.00000000 :BAN00029: 29 0.222278 0.315270 2.00000000 :BAN00030: 30 0.231333 0.346974 1.95295385 :BAN00031: 31 0.286068 0.365694 1.89542873 :BAN00032: 32 0.286126 0.369739 1.86383736 :BAN00033: 33 0.321684 0.459775 0.17693411 :BAN00034: 34 0.322447 0.484371 0.11084595 :BAN00035: 35 0.402543 0.577751 0.00000000 :BAN00036: 36 0.402580 0.577889 0.00000000 :BAN00037: 37 0.614734 0.793131 0.00000000 :BAN00038: 38 0.626956 0.816169 0.00000000 :BAN00039: 39 0.691089 0.862916 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152453 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2203 0.0303 2.1456 4.3359 0.0000 1.3389 1.2500 1.2231 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1494 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.506818 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852115 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622867 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531241462 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446343372 Ry :2S 001: 2S -59.372750840 Ry :2PP001: 2P* -51.074750296 Ry :2P 001: 2P -50.157345323 Ry :3S 001: 3S -6.040446597 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.044 0.000 0.000 552.044 :1S 002: 1S -860.281408872 Ry :2S 002: 2S -108.413471093 Ry :2PP002: 2P* -96.770067315 Ry :2P 002: 2P -94.082777212 Ry :3S 002: 3S -13.170237787 Ry :3PP002: 3P* -9.259186508 Ry :3P 002: 3P -8.890131544 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986066 0.000000 14883.124648 14889.110713 :RTO002: 2 39.161191 0.000000 34991.579350 35030.740542 :RTO003: 3 13.989823 0.000000 0.000000 13.989823 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520616 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517575 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513654 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193473 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000816 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000337 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000238 :DIS : CHARGE DISTANCE ( 0.0000816 for atom 1 spin 1) 0.0000464 :BIG check (qbig,qrms,qtot) 0.272D-04 0.373D-04 0.464D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88477 DISTAN 0.0000344 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0000677 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 60 :INFO : Reduction 0.8095 Expected 0.0324 Next 0.1553 All 0.8154 :INFO : Bounds 0.798D-01 0.200D+00 0.644D+00 0.798D-01 :DIRM : MEMORY 8/8 RESCALE 4.645 RED 0.810 PRED 0.032 NEXT 0.155 :INFO : DMIXM and Projections 0.798D-01 0.155D+00 :DIRP : |BROYD|= 0.617D-03 |PRATT|= 0.528D-04 ANGLE= 26.5 DEGREES :DIRB : |BROYD|= 0.269D-02 |PRATT|= 0.272D-03 ANGLE= 18.3 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513667 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193505 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306371 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.801 0.000 0.000 -151.801 partial forces :FOR003: 3.ATOM 15.247 0.000 0.000 -15.247 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 -151.801 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.247 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 -151.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.247000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE989:989. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46743 *10**21 V / m**2 V20 TOT/SRF= 0.40481 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23372 0.00000 0.00000 -0.23372 0.00000 0.00000 0.00000 -0.23372 0.00000 0.00000 -0.23372 0.00000 0.00000 0.00000 0.46743 0.00000 0.00000 0.46743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.58913 *10**21 V / m**2 V20 TOT/SRF= -3.97430 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29457 0.00000 0.00000 2.29457 0.00000 0.00000 0.00000 2.29457 0.00000 0.00000 2.29457 0.00000 0.00000 0.00000 -4.58913 0.00000 0.00000 -4.58913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10752 *10**21 V / m**2 V20 TOT/SRF= -0.09311 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.493 0.000 0.000 -704.493 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.213 0.000 0.000 -15.213 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405465E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405465E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556535E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556535E-02 :DEN : DENSITY INTEGRALS = -5974.731758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54226 -0.46604 v5,v5c,v5x -1.37106 -0.60384 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528932 -3.5528932 -3.5449113 -3.5449113 -3.5433384 :EIG00006: -3.5415287 -2.9730983 -2.9727307 -2.1772533 -2.1772008 :EIG00011: -2.1766612 -2.1765063 -2.1757977 -2.1757977 -2.1756658 :EIG00016: -2.1756658 -2.1746981 -2.1746606 -0.4962648 -0.3967041 :EIG00021: -0.0044685 0.0913379 0.1376010 0.1376010 0.1725360 :EIG00026: 0.2338680 0.2338680 0.2732664 0.2922488 0.3469883 :EIG00031: 0.3559464 0.3559464 0.3940120 0.4766622 0.5777434 :EIG00036: 0.5777434 0.6147312 0.7287395 0.7627238 0.8250439 :EIG00041: 0.8250439 0.8257592 0.9271879 1.0981495 1.1368568 :EIG00046: 1.1368568 1.1625154 1.2070889 1.2198574 1.2198574 :EIG00051: 1.3343290 1.3741286 1.5010278 1.5085711 1.5085711 :EIG00056: 1.6338842 1.6338842 1.6411117 1.7080348 1.7080348 :EIG00061: 1.7565318 1.7741377 1.8148977 1.9704513 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124045 0.178260 2.00000000 :BAN00025: 25 0.140119 0.206398 2.00000000 :BAN00026: 26 0.181155 0.244692 2.00000000 :BAN00027: 27 0.208114 0.249799 2.00000000 :BAN00028: 28 0.215638 0.296351 2.00000000 :BAN00029: 29 0.222264 0.315248 2.00000000 :BAN00030: 30 0.231329 0.346989 1.95298488 :BAN00031: 31 0.286053 0.365677 1.89524955 :BAN00032: 32 0.286116 0.369721 1.86386836 :BAN00033: 33 0.321658 0.459769 0.17704323 :BAN00034: 34 0.322421 0.484372 0.11085397 :BAN00035: 35 0.402534 0.577743 0.00000000 :BAN00036: 36 0.402571 0.577882 0.00000000 :BAN00037: 37 0.614731 0.793130 0.00000000 :BAN00038: 38 0.626958 0.816169 0.00000000 :BAN00039: 39 0.691083 0.862910 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43158 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4126 6.4815 6.2204 0.0303 2.1456 4.3359 0.0000 1.3390 1.2498 1.2230 2.4086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3198 0.0972 0.4153 0.1351 6.1495 0.2687 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.488632 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852084 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6080 0.1383 0.0581 0.2455 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.622740 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619348 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3116 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129494 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531484510 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9895542117 = 26.1285319223 sum_i Sigma_oo(i)*n(i)/2= 81.6335870257 *n/2= 81.6629137701 :EORB -0.68697124445 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446327533 Ry :2S 001: 2S -59.372737959 Ry :2PP001: 2P* -51.074736679 Ry :2P 001: 2P -50.157331779 Ry :3S 001: 3S -6.040455681 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.418 0.000 0.000 552.418 :1S 002: 1S -860.281398819 Ry :2S 002: 2S -108.413461904 Ry :2PP002: 2P* -96.770057953 Ry :2P 002: 2P -94.082767877 Ry :3S 002: 3S -13.170232941 Ry :3PP002: 3P* -9.259181748 Ry :3P 002: 3P -8.890126892 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.986218 0.000000 14883.123576 14889.109794 :RTO002: 2 39.161211 0.000000 34991.579021 35030.740232 :RTO003: 3 13.989787 0.000000 0.000000 13.989787 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519788 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517414 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513706 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513667 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193505 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000184 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000280 for atom 1 spin 1) 0.0000166 :BIG check (qbig,qrms,qtot) 0.934D-05 0.138D-04 0.166D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000119 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000088 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 61 :INFO : Reduction 0.2615 Expected 0.1553 Next 0.9617 All 0.1425 :INFO : Bounds 0.160D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.320 RED 0.261 PRED 0.155 NEXT 0.962 :INFO : DMIXM and Projections 0.104D+00 0.962D+00 :DIRP : |BROYD|= 0.305D-04 |PRATT|= 0.221D-04 ANGLE= 12.1 DEGREES :DIRB : |BROYD|= 0.708D-04 |PRATT|= 0.503D-04 ANGLE= 25.2 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550899 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517375 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513673 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193503 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306391 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.075 0.000 0.000 -152.075 partial forces :FOR003: 3.ATOM 15.213 0.000 0.000 -15.213 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.075 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.213 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.213000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE990:990. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46708 *10**21 V / m**2 V20 TOT/SRF= 0.40450 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23354 0.00000 0.00000 -0.23354 0.00000 0.00000 0.00000 -0.23354 0.00000 0.00000 -0.23354 0.00000 0.00000 0.00000 0.46708 0.00000 0.00000 0.46708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.58977 *10**21 V / m**2 V20 TOT/SRF= -3.97486 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29489 0.00000 0.00000 2.29489 0.00000 0.00000 0.00000 2.29489 0.00000 0.00000 2.29489 0.00000 0.00000 0.00000 -4.58977 0.00000 0.00000 -4.58977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10752 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.414 0.000 0.000 -704.414 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.219 0.000 0.000 -15.219 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405456E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405456E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556546E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556546E-02 :DEN : DENSITY INTEGRALS = -5974.731618 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54226 -0.46604 v5,v5c,v5x -1.37106 -0.60384 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528930 -3.5528930 -3.5449111 -3.5449111 -3.5433384 :EIG00006: -3.5415287 -2.9730999 -2.9727322 -2.1772547 -2.1772021 :EIG00011: -2.1766625 -2.1765077 -2.1757990 -2.1757990 -2.1756671 :EIG00016: -2.1756671 -2.1746993 -2.1746618 -0.4962643 -0.3967038 :EIG00021: -0.0044686 0.0913386 0.1376016 0.1376016 0.1725367 :EIG00026: 0.2338685 0.2338685 0.2732665 0.2922493 0.3469887 :EIG00031: 0.3559468 0.3559468 0.3940123 0.4766619 0.5777433 :EIG00036: 0.5777433 0.6147315 0.7287402 0.7627239 0.8250437 :EIG00041: 0.8250437 0.8257597 0.9271879 1.0981488 1.1368571 :EIG00046: 1.1368571 1.1625154 1.2070887 1.2198574 1.2198574 :EIG00051: 1.3343289 1.3741291 1.5010278 1.5085706 1.5085706 :EIG00056: 1.6338841 1.6338841 1.6411131 1.7080352 1.7080352 :EIG00061: 1.7565318 1.7741386 1.8148975 1.9704506 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124045 0.178260 2.00000000 :BAN00025: 25 0.140120 0.206398 2.00000000 :BAN00026: 26 0.181156 0.244693 2.00000000 :BAN00027: 27 0.208115 0.249800 2.00000000 :BAN00028: 28 0.215638 0.296351 2.00000000 :BAN00029: 29 0.222265 0.315249 2.00000000 :BAN00030: 30 0.231330 0.346990 1.95298515 :BAN00031: 31 0.286054 0.365677 1.89524837 :BAN00032: 32 0.286116 0.369722 1.86386755 :BAN00033: 33 0.321659 0.459769 0.17704462 :BAN00034: 34 0.322422 0.484372 0.11085431 :BAN00035: 35 0.402534 0.577743 0.00000000 :BAN00036: 36 0.402571 0.577881 0.00000000 :BAN00037: 37 0.614732 0.793130 0.00000000 :BAN00038: 38 0.626958 0.816169 0.00000000 :BAN00039: 39 0.691083 0.862911 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2218 0.0303 2.1455 4.3359 0.0000 1.3390 1.2481 1.2230 2.4117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1509 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.404603 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851674 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6076 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621784 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129473 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532192279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446328429 Ry :2S 001: 2S -59.372739747 Ry :2PP001: 2P* -51.074738404 Ry :2P 001: 2P -50.157333509 Ry :3S 001: 3S -6.040455705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.375 0.000 0.000 552.375 :1S 002: 1S -860.281402422 Ry :2S 002: 2S -108.413465112 Ry :2PP002: 2P* -96.770061252 Ry :2P 002: 2P -94.082771163 Ry :3S 002: 3S -13.170234353 Ry :3PP002: 3P* -9.259183140 Ry :3P 002: 3P -8.890128245 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985545 0.000000 14883.123722 14889.109268 :RTO002: 2 39.159942 0.000000 34991.579111 35030.739053 :RTO003: 3 13.989743 0.000000 0.000000 13.989743 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507909 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529545 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509606 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550899 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517375 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513673 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193503 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003706 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001951 :DIS : CHARGE DISTANCE ( 0.0009744 for atom 1 spin 1) 0.0005134 :BIG check (qbig,qrms,qtot) 0.325D-03 0.433D-03 0.513D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88477 DISTAN 0.0000900 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002494 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 62 :INFO : Reduction 20.7045 Expected 0.9617 Next 0.0365 All 25.5352 :INFO : Bounds 0.520D-01 0.200D+00 0.274D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.404 RED 20.704 PRED 0.962 NEXT 0.036 :INFO : DMIXM and Projections 0.520D-01 0.365D-01 :DIRP : |BROYD|= 0.372D-04 |PRATT|= 0.853D-04 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.178D-03 |PRATT|= 0.645D-03 ANGLE= 52.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517399 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193502 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.039 0.000 0.000 -152.039 partial forces :FOR003: 3.ATOM 15.219 0.000 0.000 -15.219 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 -152.039 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.219 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 -152.039000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.219000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE991:991. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46691 *10**21 V / m**2 V20 TOT/SRF= 0.40435 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23345 0.00000 0.00000 -0.23345 0.00000 0.00000 0.00000 -0.23345 0.00000 0.00000 -0.23345 0.00000 0.00000 0.00000 0.46691 0.00000 0.00000 0.46691 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.58968 *10**21 V / m**2 V20 TOT/SRF= -3.97478 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29484 0.00000 0.00000 2.29484 0.00000 0.00000 0.00000 2.29484 0.00000 0.00000 2.29484 0.00000 0.00000 0.00000 -4.58968 0.00000 0.00000 -4.58968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10752 *10**21 V / m**2 V20 TOT/SRF= -0.09311 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.437 0.000 0.000 -704.437 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.216 0.000 0.000 -15.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405577E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405577E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045886E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045886E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556552E-02 :DEN : DENSITY INTEGRALS = -5974.731711 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54226 -0.46604 v5,v5c,v5x -1.37106 -0.60384 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528917 -3.5528917 -3.5449098 -3.5449098 -3.5433346 :EIG00006: -3.5415248 -2.9730989 -2.9727312 -2.1772549 -2.1772024 :EIG00011: -2.1766628 -2.1765079 -2.1757992 -2.1757992 -2.1756673 :EIG00016: -2.1756673 -2.1746996 -2.1746621 -0.4962645 -0.3967040 :EIG00021: -0.0044684 0.0913387 0.1376029 0.1376029 0.1725375 :EIG00026: 0.2338692 0.2338692 0.2732685 0.2922516 0.3469894 :EIG00031: 0.3559483 0.3559483 0.3940134 0.4766620 0.5777441 :EIG00036: 0.5777441 0.6147313 0.7287402 0.7627245 0.8250438 :EIG00041: 0.8250438 0.8257598 0.9271880 1.0981488 1.1368569 :EIG00046: 1.1368569 1.1625156 1.2070886 1.2198574 1.2198574 :EIG00051: 1.3343289 1.3741289 1.5010275 1.5085708 1.5085708 :EIG00056: 1.6338841 1.6338841 1.6411129 1.7080355 1.7080355 :EIG00061: 1.7565320 1.7741387 1.8148979 1.9704507 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124045 0.178260 2.00000000 :BAN00025: 25 0.140120 0.206400 2.00000000 :BAN00026: 26 0.181156 0.244694 2.00000000 :BAN00027: 27 0.208115 0.249801 2.00000000 :BAN00028: 28 0.215640 0.296354 2.00000000 :BAN00029: 29 0.222266 0.315250 2.00000000 :BAN00030: 30 0.231330 0.346990 1.95298558 :BAN00031: 31 0.286055 0.365678 1.89525593 :BAN00032: 32 0.286118 0.369723 1.86386783 :BAN00033: 33 0.321661 0.459770 0.17704234 :BAN00034: 34 0.322424 0.484372 0.11085612 :BAN00035: 35 0.402535 0.577744 0.00000000 :BAN00036: 36 0.402573 0.577882 0.00000000 :BAN00037: 37 0.614731 0.793130 0.00000000 :BAN00038: 38 0.626958 0.816169 0.00000000 :BAN00039: 39 0.691084 0.862911 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153749 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2218 0.0303 2.1455 4.3359 0.0000 1.3390 1.2481 1.2230 2.4117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1508 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.405401 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851679 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6076 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621797 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129473 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532144829 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446327815 Ry :2S 001: 2S -59.372737303 Ry :2PP001: 2P* -51.074736160 Ry :2P 001: 2P -50.157331247 Ry :3S 001: 3S -6.040453420 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.386 0.000 0.000 552.386 :1S 002: 1S -860.281402266 Ry :2S 002: 2S -108.413464922 Ry :2PP002: 2P* -96.770061056 Ry :2P 002: 2P -94.082770968 Ry :3S 002: 3S -13.170234574 Ry :3PP002: 3P* -9.259183364 Ry :3P 002: 3P -8.890128479 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985544 0.000000 14883.123665 14889.109209 :RTO002: 2 39.159957 0.000000 34991.579081 35030.739038 :RTO003: 3 13.989737 0.000000 0.000000 13.989737 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529416 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517399 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193502 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003652 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001933 :DIS : CHARGE DISTANCE ( 0.0009599 for atom 1 spin 1) 0.0005061 :BIG check (qbig,qrms,qtot) 0.320D-03 0.427D-03 0.506D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000883 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002447 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 63 :INFO : Reduction 0.9810 Expected 0.0365 Next 0.0193 All 0.9808 :INFO : Bounds 0.530D-01 0.200D+00 0.519D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.483 RED 0.981 PRED 0.036 NEXT 0.019 :INFO : DMIXM and Projections 0.530D-01 0.193D-01 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.868D-04 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.562D-03 |PRATT|= 0.645D-03 ANGLE= 129.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550952 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517300 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193515 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300276 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.051 0.000 0.000 -152.051 partial forces :FOR003: 3.ATOM 15.216 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.051 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.216 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.216000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE992:992. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46783 *10**21 V / m**2 V20 TOT/SRF= 0.40516 -0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23392 0.00000 0.00000 -0.23392 0.00000 0.00000 0.00000 -0.23392 0.00000 0.00000 -0.23392 0.00000 0.00000 0.00000 0.46783 0.00000 0.00000 0.46783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59120 *10**21 V / m**2 V20 TOT/SRF= -3.97610 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29560 0.00000 0.00000 2.29560 0.00000 0.00000 0.00000 2.29560 0.00000 0.00000 2.29560 0.00000 0.00000 0.00000 -4.59120 0.00000 0.00000 -4.59120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.413 0.000 0.000 -704.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.225 0.000 0.000 -15.225 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556513E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556513E-02 :DEN : DENSITY INTEGRALS = -5974.730902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54226 -0.46604 v5,v5c,v5x -1.37106 -0.60385 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529008 -3.5529008 -3.5449189 -3.5449189 -3.5433537 :EIG00006: -3.5415439 -2.9730989 -2.9727313 -2.1772564 -2.1772039 :EIG00011: -2.1766642 -2.1765094 -2.1758004 -2.1758004 -2.1756685 :EIG00016: -2.1756685 -2.1747006 -2.1746631 -0.4962645 -0.3967038 :EIG00021: -0.0044695 0.0913361 0.1375955 0.1375955 0.1725313 :EIG00026: 0.2338647 0.2338647 0.2732584 0.2922394 0.3469830 :EIG00031: 0.3559400 0.3559400 0.3940057 0.4766617 0.5777395 :EIG00036: 0.5777395 0.6147320 0.7287383 0.7627214 0.8250438 :EIG00041: 0.8250438 0.8257587 0.9271874 1.0981501 1.1368574 :EIG00046: 1.1368574 1.1625154 1.2070895 1.2198574 1.2198574 :EIG00051: 1.3343287 1.3741291 1.5010280 1.5085704 1.5085704 :EIG00056: 1.6338846 1.6338846 1.6411121 1.7080337 1.7080337 :EIG00061: 1.7565312 1.7741377 1.8148960 1.9704515 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124043 0.178259 2.00000000 :BAN00025: 25 0.140116 0.206393 2.00000000 :BAN00026: 26 0.181152 0.244688 2.00000000 :BAN00027: 27 0.208112 0.249793 2.00000000 :BAN00028: 28 0.215631 0.296341 2.00000000 :BAN00029: 29 0.222260 0.315241 2.00000000 :BAN00030: 30 0.231329 0.346984 1.95298386 :BAN00031: 31 0.286045 0.365671 1.89524241 :BAN00032: 32 0.286108 0.369716 1.86387393 :BAN00033: 33 0.321648 0.459764 0.17705157 :BAN00034: 34 0.322411 0.484370 0.11084823 :BAN00035: 35 0.402526 0.577740 0.00000000 :BAN00036: 36 0.402563 0.577878 0.00000000 :BAN00037: 37 0.614732 0.793130 0.00000000 :BAN00038: 38 0.626957 0.816168 0.00000000 :BAN00039: 39 0.691081 0.862910 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153822 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2219 0.0303 2.1455 4.3359 0.0000 1.3390 1.2480 1.2230 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1509 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.402156 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6076 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621679 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129469 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532461842 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446339378 Ry :2S 001: 2S -59.372754363 Ry :2PP001: 2P* -51.074752696 Ry :2P 001: 2P -50.157347828 Ry :3S 001: 3S -6.040466387 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.381 0.000 0.000 552.381 :1S 002: 1S -860.281408676 Ry :2S 002: 2S -108.413470691 Ry :2PP002: 2P* -96.770067012 Ry :2P 002: 2P -94.082776898 Ry :3S 002: 3S -13.170236061 Ry :3PP002: 3P* -9.259184810 Ry :3P 002: 3P -8.890129837 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985559 0.000000 14883.124059 14889.109618 :RTO002: 2 39.159910 0.000000 34991.579311 35030.739220 :RTO003: 3 13.989739 0.000000 0.000000 13.989739 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507307 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530146 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191292 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550952 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517300 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193515 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010349 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003936 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002059 :DIS : CHARGE DISTANCE ( 0.0010349 for atom 1 spin 1) 0.0005448 :BIG check (qbig,qrms,qtot) 0.345D-03 0.460D-03 0.545D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000951 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002658 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 64 :INFO : Reduction 1.0821 Expected 0.0193 Next 0.0182 All 1.0861 :INFO : Bounds 0.488D-01 0.200D+00 0.550D+01 0.488D-01 :DIRM : MEMORY 8/8 RESCALE 4.568 RED 1.082 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.488D-01 0.182D-01 :DIRP : |BROYD|= 0.245D-04 |PRATT|= 0.878D-04 ANGLE= 138.2 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.645D-03 ANGLE= 130.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517264 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513721 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193522 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300291 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.032 0.000 0.000 -152.032 partial forces :FOR003: 3.ATOM 15.225 0.000 0.000 -15.225 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 -152.032 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.225 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 -152.032000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.225000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE993:993. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46844 *10**21 V / m**2 V20 TOT/SRF= 0.40568 -0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23422 0.00000 0.00000 -0.23422 0.00000 0.00000 0.00000 -0.23422 0.00000 0.00000 -0.23422 0.00000 0.00000 0.00000 0.46844 0.00000 0.00000 0.46844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59115 *10**21 V / m**2 V20 TOT/SRF= -3.97606 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29558 0.00000 0.00000 2.29558 0.00000 0.00000 0.00000 2.29558 0.00000 0.00000 2.29558 0.00000 0.00000 0.00000 -4.59115 0.00000 0.00000 -4.59115 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51512E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.459 0.000 0.000 -704.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.223 0.000 0.000 -15.223 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405104E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405104E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045712E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045712E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556488E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556488E-02 :DEN : DENSITY INTEGRALS = -5974.730764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54227 -0.60385 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54227 -0.46604 v5,v5c,v5x -1.37107 -0.60385 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5529037 -3.5529037 -3.5449219 -3.5449219 -3.5433598 :EIG00006: -3.5415501 -2.9730976 -2.9727300 -2.1772557 -2.1772032 :EIG00011: -2.1766635 -2.1765086 -2.1757997 -2.1757997 -2.1756678 :EIG00016: -2.1756678 -2.1746998 -2.1746624 -0.4962650 -0.3967039 :EIG00021: -0.0044699 0.0913346 0.1375926 0.1375926 0.1725289 :EIG00026: 0.2338629 0.2338629 0.2732551 0.2922351 0.3469806 :EIG00031: 0.3559371 0.3559371 0.3940031 0.4766618 0.5777382 :EIG00036: 0.5777382 0.6147319 0.7287372 0.7627202 0.8250439 :EIG00041: 0.8250439 0.8257580 0.9271873 1.0981512 1.1368574 :EIG00046: 1.1368574 1.1625153 1.2070900 1.2198575 1.2198575 :EIG00051: 1.3343288 1.3741288 1.5010281 1.5085706 1.5085706 :EIG00056: 1.6338848 1.6338848 1.6411107 1.7080328 1.7080328 :EIG00061: 1.7565309 1.7741368 1.8148955 1.9704523 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124042 0.178259 2.00000000 :BAN00025: 25 0.140115 0.206391 2.00000000 :BAN00026: 26 0.181151 0.244685 2.00000000 :BAN00027: 27 0.208111 0.249790 2.00000000 :BAN00028: 28 0.215628 0.296337 2.00000000 :BAN00029: 29 0.222258 0.315238 2.00000000 :BAN00030: 30 0.231328 0.346981 1.95298347 :BAN00031: 31 0.286041 0.365668 1.89523953 :BAN00032: 32 0.286105 0.369713 1.86387710 :BAN00033: 33 0.321644 0.459763 0.17705411 :BAN00034: 34 0.322407 0.484370 0.11084580 :BAN00035: 35 0.402523 0.577738 0.00000000 :BAN00036: 36 0.402560 0.577876 0.00000000 :BAN00037: 37 0.614732 0.793130 0.00000000 :BAN00038: 38 0.626957 0.816168 0.00000000 :BAN00039: 39 0.691080 0.862910 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84041 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153848 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2219 0.0303 2.1455 4.3359 0.0000 1.3390 1.2480 1.2230 2.4118 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0710 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1509 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.401110 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851645 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6076 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621648 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532544641 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446342717 Ry :2S 001: 2S -59.372758328 Ry :2PP001: 2P* -51.074756586 Ry :2P 001: 2P -50.157351725 Ry :3S 001: 3S -6.040470451 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.408 0.000 0.000 552.408 :1S 002: 1S -860.281407615 Ry :2S 002: 2S -108.413469755 Ry :2PP002: 2P* -96.770066057 Ry :2P 002: 2P -94.082775946 Ry :3S 002: 3S -13.170235294 Ry :3PP002: 3P* -9.259184047 Ry :3P 002: 3P -8.890129077 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985574 0.000000 14883.124073 14889.109647 :RTO002: 2 39.159896 0.000000 34991.579308 35030.739204 :RTO003: 3 13.989733 0.000000 0.000000 13.989733 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507069 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530401 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509319 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191245 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517264 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513721 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193522 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010575 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004027 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002109 :DIS : CHARGE DISTANCE ( 0.0010575 for atom 1 spin 1) 0.0005571 :BIG check (qbig,qrms,qtot) 0.353D-03 0.470D-03 0.557D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000973 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002716 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 65 :INFO : Reduction 1.0223 Expected 0.0182 Next 0.0173 All 1.0219 :INFO : Bounds 0.478D-01 0.200D+00 0.578D+01 0.478D-01 :DIRM : MEMORY 8/8 RESCALE 4.674 RED 1.022 PRED 0.018 NEXT 0.017 :INFO : DMIXM and Projections 0.478D-01 0.173D-01 :DIRP : |BROYD|= 0.871D-04 |PRATT|= 0.899D-04 ANGLE= 42.0 DEGREES :DIRB : |BROYD|= 0.435D-03 |PRATT|= 0.646D-03 ANGLE= 51.5 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550854 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513681 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193499 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300297 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.051 0.000 0.000 -152.051 partial forces :FOR003: 3.ATOM 15.223 0.000 0.000 -15.223 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 -152.051 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.223 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 -152.051000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.223000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE994:994. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46605 *10**21 V / m**2 V20 TOT/SRF= 0.40361 -0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23303 0.00000 0.00000 -0.23303 0.00000 0.00000 0.00000 -0.23303 0.00000 0.00000 -0.23303 0.00000 0.00000 0.00000 0.46605 0.00000 0.00000 0.46605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59181 *10**21 V / m**2 V20 TOT/SRF= -3.97662 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29591 0.00000 0.00000 2.29591 0.00000 0.00000 0.00000 2.29591 0.00000 0.00000 2.29591 0.00000 0.00000 0.00000 -4.59181 0.00000 0.00000 -4.59181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.283 0.000 0.000 -704.283 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.232 0.000 0.000 -15.232 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045580E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045580E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556579E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556579E-02 :DEN : DENSITY INTEGRALS = -5974.731101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07622 0.54226 -0.46604 v5,v5c,v5x -1.37106 -0.60384 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528945 -3.5528945 -3.5449127 -3.5449127 -3.5433388 :EIG00006: -3.5415290 -2.9731022 -2.9727346 -2.1772592 -2.1772066 :EIG00011: -2.1766670 -2.1765121 -2.1758030 -2.1758030 -2.1756711 :EIG00016: -2.1756711 -2.1747032 -2.1746657 -0.4962633 -0.3967034 :EIG00021: -0.0044687 0.0913393 0.1376023 0.1376023 0.1725367 :EIG00026: 0.2338691 0.2338691 0.2732664 0.2922498 0.3469878 :EIG00031: 0.3559469 0.3559469 0.3940111 0.4766614 0.5777425 :EIG00036: 0.5777425 0.6147323 0.7287408 0.7627241 0.8250434 :EIG00041: 0.8250434 0.8257606 0.9271878 1.0981475 1.1368577 :EIG00046: 1.1368577 1.1625157 1.2070884 1.2198572 1.2198572 :EIG00051: 1.3343283 1.3741299 1.5010277 1.5085697 1.5085697 :EIG00056: 1.6338841 1.6338841 1.6411157 1.7080359 1.7080359 :EIG00061: 1.7565320 1.7741405 1.8148968 1.9704495 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124046 0.178261 2.00000000 :BAN00025: 25 0.140120 0.206398 2.00000000 :BAN00026: 26 0.181156 0.244693 2.00000000 :BAN00027: 27 0.208115 0.249800 2.00000000 :BAN00028: 28 0.215639 0.296352 2.00000000 :BAN00029: 29 0.222266 0.315249 2.00000000 :BAN00030: 30 0.231331 0.346989 1.95298401 :BAN00031: 31 0.286054 0.365677 1.89525281 :BAN00032: 32 0.286116 0.369722 1.86386608 :BAN00033: 33 0.321659 0.459768 0.17704358 :BAN00034: 34 0.322421 0.484372 0.11085352 :BAN00035: 35 0.402533 0.577743 0.00000000 :BAN00036: 36 0.402570 0.577881 0.00000000 :BAN00037: 37 0.614732 0.793130 0.00000000 :BAN00038: 38 0.626957 0.816170 0.00000000 :BAN00039: 39 0.691083 0.862912 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153762 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2218 0.0303 2.1455 4.3359 0.0000 1.3390 1.2481 1.2230 2.4117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1509 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.404906 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851675 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6076 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621739 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532289913 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446333423 Ry :2S 001: 2S -59.372747058 Ry :2PP001: 2P* -51.074745590 Ry :2P 001: 2P -50.157340704 Ry :3S 001: 3S -6.040457191 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.306 0.000 0.000 552.306 :1S 002: 1S -860.281413587 Ry :2S 002: 2S -108.413475053 Ry :2PP002: 2P* -96.770071476 Ry :2P 002: 2P -94.082781349 Ry :3S 002: 3S -13.170238886 Ry :3PP002: 3P* -9.259187614 Ry :3P 002: 3P -8.890132609 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985518 0.000000 14883.124124 14889.109641 :RTO002: 2 39.159944 0.000000 34991.579373 35030.739317 :RTO003: 3 13.989755 0.000000 0.000000 13.989755 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507853 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550854 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513681 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193499 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009829 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001942 :DIS : CHARGE DISTANCE ( 0.0009829 for atom 1 spin 1) 0.0005165 :BIG check (qbig,qrms,qtot) 0.328D-03 0.436D-03 0.517D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000898 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002523 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.479D+01 :INFO : Number of Memory Steps 8 Skipping 66 :INFO : Reduction 0.9259 Expected 0.0173 Next 0.0172 All 0.9287 :INFO : Bounds 0.514D-01 0.200D+00 0.581D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.787 RED 0.926 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.514D-01 0.172D-01 :DIRP : |BROYD|= 0.360D-04 |PRATT|= 0.915D-04 ANGLE= 51.4 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.646D-03 ANGLE= 49.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550780 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513664 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193494 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300278 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.977 0.000 0.000 -151.977 partial forces :FOR003: 3.ATOM 15.232 0.000 0.000 -15.232 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 -151.977 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.232 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 -151.977000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.232000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE995:995. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.46526 *10**21 V / m**2 V20 TOT/SRF= 0.40292 -0.01039 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23263 0.00000 0.00000 -0.23263 0.00000 0.00000 0.00000 -0.23263 0.00000 0.00000 -0.23263 0.00000 0.00000 0.00000 0.46526 0.00000 0.00000 0.46526 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59229 *10**21 V / m**2 V20 TOT/SRF= -3.97704 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29614 0.00000 0.00000 2.29614 0.00000 0.00000 0.00000 2.29614 0.00000 0.00000 2.29614 0.00000 0.00000 0.00000 -4.59229 0.00000 0.00000 -4.59229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.281 0.000 0.000 -704.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.233 0.000 0.000 -15.233 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045525E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556599E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556599E-02 :DEN : DENSITY INTEGRALS = -5974.731178 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54225 -0.46604 v5,v5c,v5x -1.37106 -0.60384 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528912 -3.5528912 -3.5449093 -3.5449093 -3.5433313 :EIG00006: -3.5415215 -2.9731024 -2.9727348 -2.1772609 -2.1772084 :EIG00011: -2.1766688 -2.1765139 -2.1758047 -2.1758047 -2.1756728 :EIG00016: -2.1756728 -2.1747048 -2.1746673 -0.4962633 -0.3967037 :EIG00021: -0.0044682 0.0913405 0.1376054 0.1376054 0.1725392 :EIG00026: 0.2338709 0.2338709 0.2732705 0.2922549 0.3469903 :EIG00031: 0.3559503 0.3559503 0.3940139 0.4766614 0.5777441 :EIG00036: 0.5777441 0.6147322 0.7287416 0.7627256 0.8250433 :EIG00041: 0.8250433 0.8257614 0.9271880 1.0981469 1.1368577 :EIG00046: 1.1368577 1.1625162 1.2070883 1.2198572 1.2198572 :EIG00051: 1.3343282 1.3741299 1.5010274 1.5085695 1.5085695 :EIG00056: 1.6338839 1.6338839 1.6411166 1.7080368 1.7080368 :EIG00061: 1.7565326 1.7741414 1.8148974 1.9704490 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124047 0.178261 2.00000000 :BAN00025: 25 0.140122 0.206401 2.00000000 :BAN00026: 26 0.181158 0.244696 2.00000000 :BAN00027: 27 0.208116 0.249803 2.00000000 :BAN00028: 28 0.215642 0.296357 2.00000000 :BAN00029: 29 0.222269 0.315252 2.00000000 :BAN00030: 30 0.231331 0.346991 1.95298411 :BAN00031: 31 0.286058 0.365680 1.89525784 :BAN00032: 32 0.286120 0.369725 1.86386287 :BAN00033: 33 0.321664 0.459770 0.17703898 :BAN00034: 34 0.322427 0.484372 0.11085620 :BAN00035: 35 0.402537 0.577744 0.00000000 :BAN00036: 36 0.402574 0.577882 0.00000000 :BAN00037: 37 0.614732 0.793130 0.00000000 :BAN00038: 38 0.626957 0.816170 0.00000000 :BAN00039: 39 0.691084 0.862912 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84042 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153733 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2218 0.0303 2.1455 4.3359 0.0000 1.3390 1.2481 1.2230 2.4117 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5067 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1508 0.2686 0.0243 0.1887 :VZZ001: EFG INSIDE SPHERE 1 = 0.406229 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851687 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6076 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621747 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129473 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.532210320 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446331205 Ry :2S 001: 2S -59.372743394 Ry :2PP001: 2P* -51.074742123 Ry :2P 001: 2P -50.157337220 Ry :3S 001: 3S -6.040452347 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.305 0.000 0.000 552.305 :1S 002: 1S -860.281416429 Ry :2S 002: 2S -108.413477630 Ry :2PP002: 2P* -96.770074106 Ry :2P 002: 2P -94.082783972 Ry :3S 002: 3S -13.170240660 Ry :3PP002: 3P* -9.259189378 Ry :3P 002: 3P -8.890134357 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985504 0.000000 14883.124160 14889.109664 :RTO002: 2 39.159973 0.000000 34991.579408 35030.739382 :RTO003: 3 13.989756 0.000000 0.000000 13.989756 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508126 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509732 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191450 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550780 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513664 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193494 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0009532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003609 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001893 :DIS : CHARGE DISTANCE ( 0.0009532 for atom 1 spin 1) 0.0005011 :BIG check (qbig,qrms,qtot) 0.318D-03 0.423D-03 0.501D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000872 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002448 :REDuction and DMIX in Broyd: 1.0990 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 67 :INFO : Reduction 0.9710 Expected 0.0172 Next 0.0160 All 0.9706 :INFO : Bounds 0.530D-01 0.200D+00 0.625D+01 0.530D-01 :DIRM : MEMORY 8/8 RESCALE 4.871 RED 0.971 PRED 0.017 NEXT 0.016 :INFO : DMIXM and Projections 0.530D-01 0.160D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.932D-04 ANGLE= 48.5 DEGREES :DIRB : |BROYD|= 0.738D-03 |PRATT|= 0.646D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517708 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513600 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193465 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300272 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.976 0.000 0.000 -151.976 partial forces :FOR003: 3.ATOM 15.233 0.000 0.000 -15.233 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 -151.976 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.233 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 -151.976000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.233000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE996:996. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.46060 *10**21 V / m**2 V20 TOT/SRF= 0.39889 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23030 0.00000 0.00000 -0.23030 0.00000 0.00000 0.00000 -0.23030 0.00000 0.00000 -0.23030 0.00000 0.00000 0.00000 0.46060 0.00000 0.00000 0.46060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59409 *10**21 V / m**2 V20 TOT/SRF= -3.97860 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29704 0.00000 0.00000 2.29704 0.00000 0.00000 0.00000 2.29704 0.00000 0.00000 2.29704 0.00000 0.00000 0.00000 -4.59409 0.00000 0.00000 -4.59409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.256 0.000 0.000 -704.256 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.239 0.000 0.000 -15.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045327E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045327E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556721E-02 :DEN : DENSITY INTEGRALS = -5974.731919 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54225 -0.46604 v5,v5c,v5x -1.37105 -0.60384 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528770 -3.5528770 -3.5448950 -3.5448950 -3.5432949 :EIG00006: -3.5414851 -2.9731059 -2.9727383 -2.1772647 -2.1772122 :EIG00011: -2.1766726 -2.1765177 -2.1758080 -2.1758080 -2.1756761 :EIG00016: -2.1756761 -2.1747080 -2.1746705 -0.4962627 -0.3967042 :EIG00021: -0.0044661 0.0913454 0.1376202 0.1376202 0.1725490 :EIG00026: 0.2338798 0.2338798 0.2732903 0.2922795 0.3470002 :EIG00031: 0.3559661 0.3559661 0.3940251 0.4766618 0.5777519 :EIG00036: 0.5777519 0.6147323 0.7287455 0.7627326 0.8250426 :EIG00041: 0.8250426 0.8257658 0.9271892 1.0981437 1.1368577 :EIG00046: 1.1368577 1.1625185 1.2070877 1.2198571 1.2198571 :EIG00051: 1.3343280 1.3741305 1.5010260 1.5085688 1.5085688 :EIG00056: 1.6338833 1.6338833 1.6411215 1.7080410 1.7080410 :EIG00061: 1.7565357 1.7741466 1.8148996 1.9704466 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124051 0.178264 2.00000000 :BAN00025: 25 0.140131 0.206414 2.00000000 :BAN00026: 26 0.181165 0.244707 2.00000000 :BAN00027: 27 0.208122 0.249818 2.00000000 :BAN00028: 28 0.215659 0.296381 2.00000000 :BAN00029: 29 0.222281 0.315270 2.00000000 :BAN00030: 30 0.231334 0.347001 1.95298234 :BAN00031: 31 0.286077 0.365695 1.89529073 :BAN00032: 32 0.286137 0.369739 1.86384793 :BAN00033: 33 0.321688 0.459780 0.17701172 :BAN00034: 34 0.322451 0.484375 0.11086728 :BAN00035: 35 0.402553 0.577752 0.00000000 :BAN00036: 36 0.402590 0.577890 0.00000000 :BAN00037: 37 0.614732 0.793131 0.00000000 :BAN00038: 38 0.626958 0.816173 0.00000000 :BAN00039: 39 0.691090 0.862915 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153600 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2217 0.0303 2.1455 4.3359 0.0000 1.3389 1.2481 1.2230 2.4116 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5066 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1507 0.2686 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.413220 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621816 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129478 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531764444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446316742 Ry :2S 001: 2S -59.372724737 Ry :2PP001: 2P* -51.074724048 Ry :2P 001: 2P -50.157319093 Ry :3S 001: 3S -6.040430260 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.288 0.000 0.000 552.288 :1S 002: 1S -860.281419087 Ry :2S 002: 2S -108.413480592 Ry :2PP002: 2P* -96.770077008 Ry :2P 002: 2P -94.082786881 Ry :3S 002: 3S -13.170244194 Ry :3PP002: 3P* -9.259192907 Ry :3P 002: 3P -8.890137891 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985442 0.000000 14883.124266 14889.109708 :RTO002: 2 39.160074 0.000000 34991.579433 35030.739507 :RTO003: 3 13.989773 0.000000 0.000000 13.989773 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510217 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191670 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517708 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513600 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193465 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008209 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003099 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001665 :DIS : CHARGE DISTANCE ( 0.0008209 for atom 1 spin 1) 0.0004324 :BIG check (qbig,qrms,qtot) 0.274D-03 0.365D-03 0.432D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88480 DISTAN 0.0000758 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002112 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 68 :INFO : Reduction 0.8656 Expected 0.0160 Next 0.0193 All 0.8628 :INFO : Bounds 0.614D-01 0.200D+00 0.519D+01 0.614D-01 :DIRM : MEMORY 8/8 RESCALE 4.957 RED 0.866 PRED 0.016 NEXT 0.019 :INFO : DMIXM and Projections 0.614D-01 0.193D-01 :DIRP : |BROYD|= 0.282D-04 |PRATT|= 0.955D-04 ANGLE= 47.6 DEGREES :DIRB : |BROYD|= 0.143D-03 |PRATT|= 0.646D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513592 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300243 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.968 0.000 0.000 -151.968 partial forces :FOR003: 3.ATOM 15.239 0.000 0.000 -15.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.968 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.968000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.239000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE997:997. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45962 *10**21 V / m**2 V20 TOT/SRF= 0.39804 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22981 0.00000 0.00000 -0.22981 0.00000 0.00000 0.00000 -0.22981 0.00000 0.00000 -0.22981 0.00000 0.00000 0.00000 0.45962 0.00000 0.00000 0.45962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59436 *10**21 V / m**2 V20 TOT/SRF= -3.97883 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29718 0.00000 0.00000 2.29718 0.00000 0.00000 0.00000 2.29718 0.00000 0.00000 2.29718 0.00000 0.00000 0.00000 -4.59436 0.00000 0.00000 -4.59436 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.222 0.000 0.000 -704.222 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.240 0.000 0.000 -15.240 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405830E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405830E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045289E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045289E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556748E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556748E-02 :DEN : DENSITY INTEGRALS = -5974.732129 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54224 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54224 -0.46604 v5,v5c,v5x -1.37105 -0.60384 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67837 -0.67549 v5,v5c,v5x 0.00289 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528741 -3.5528741 -3.5448921 -3.5448921 -3.5432874 :EIG00006: -3.5414775 -2.9731071 -2.9727394 -2.1772647 -2.1772122 :EIG00011: -2.1766726 -2.1765177 -2.1758079 -2.1758079 -2.1756761 :EIG00016: -2.1756761 -2.1747079 -2.1746705 -0.4962623 -0.3967040 :EIG00021: -0.0044657 0.0913466 0.1376234 0.1376234 0.1725511 :EIG00026: 0.2338818 0.2338818 0.2732944 0.2922846 0.3470022 :EIG00031: 0.3559694 0.3559694 0.3940274 0.4766619 0.5777535 :EIG00036: 0.5777535 0.6147325 0.7287465 0.7627341 0.8250424 :EIG00041: 0.8250424 0.8257668 0.9271895 1.0981428 1.1368578 :EIG00046: 1.1368578 1.1625188 1.2070875 1.2198572 1.2198572 :EIG00051: 1.3343279 1.3741308 1.5010258 1.5085686 1.5085686 :EIG00056: 1.6338831 1.6338831 1.6411229 1.7080419 1.7080419 :EIG00061: 1.7565363 1.7741478 1.8149000 1.9704459 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124052 0.178264 2.00000000 :BAN00025: 25 0.140132 0.206417 2.00000000 :BAN00026: 26 0.181166 0.244709 2.00000000 :BAN00027: 27 0.208123 0.249821 2.00000000 :BAN00028: 28 0.215663 0.296386 2.00000000 :BAN00029: 29 0.222283 0.315274 2.00000000 :BAN00030: 30 0.231335 0.347003 1.95298194 :BAN00031: 31 0.286081 0.365698 1.89529768 :BAN00032: 32 0.286141 0.369742 1.86384467 :BAN00033: 33 0.321693 0.459782 0.17700621 :BAN00034: 34 0.322456 0.484376 0.11086950 :BAN00035: 35 0.402557 0.577754 0.00000000 :BAN00036: 36 0.402594 0.577891 0.00000000 :BAN00037: 37 0.614732 0.793132 0.00000000 :BAN00038: 38 0.626959 0.816173 0.00000000 :BAN00039: 39 0.691091 0.862916 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153572 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3389 1.2481 1.2230 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5066 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1507 0.2686 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.414692 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851744 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621838 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531656123 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446313387 Ry :2S 001: 2S -59.372720794 Ry :2PP001: 2P* -51.074720187 Ry :2P 001: 2P -50.157315225 Ry :3S 001: 3S -6.040425762 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.268 0.000 0.000 552.268 :1S 002: 1S -860.281418260 Ry :2S 002: 2S -108.413479978 Ry :2PP002: 2P* -96.770076351 Ry :2P 002: 2P -94.082786230 Ry :3S 002: 3S -13.170244149 Ry :3PP002: 3P* -9.259192865 Ry :3P 002: 3P -8.890137859 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985427 0.000000 14883.124292 14889.109719 :RTO002: 2 39.160085 0.000000 34991.579426 35030.739510 :RTO003: 3 13.989778 0.000000 0.000000 13.989778 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510309 :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= 6.7550389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513592 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007950 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003003 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001613 :DIS : CHARGE DISTANCE ( 0.0007950 for atom 1 spin 1) 0.0004189 :BIG check (qbig,qrms,qtot) 0.265D-03 0.353D-03 0.419D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88480 DISTAN 0.0000735 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002046 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 69 :INFO : Reduction 0.9694 Expected 0.0193 Next 0.0197 All 0.9686 :INFO : Bounds 0.634D-01 0.200D+00 0.506D+01 0.634D-01 :DIRM : MEMORY 8/8 RESCALE 5.044 RED 0.969 PRED 0.019 NEXT 0.020 :INFO : DMIXM and Projections 0.634D-01 0.197D-01 :DIRP : |BROYD|= 0.623D-05 |PRATT|= 0.973D-04 ANGLE= 72.1 DEGREES :DIRB : |BROYD|= 0.264D-04 |PRATT|= 0.647D-03 ANGLE= 53.0 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550367 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517768 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513594 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193454 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300237 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.954 0.000 0.000 -151.954 partial forces :FOR003: 3.ATOM 15.240 0.000 0.000 -15.240 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 -151.954 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.240 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 -151.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.240000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE998:998. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.45942 *10**21 V / m**2 V20 TOT/SRF= 0.39787 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22971 0.00000 0.00000 -0.22971 0.00000 0.00000 0.00000 -0.22971 0.00000 0.00000 -0.22971 0.00000 0.00000 0.00000 0.45942 0.00000 0.00000 0.45942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.59434 *10**21 V / m**2 V20 TOT/SRF= -3.97881 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29717 0.00000 0.00000 2.29717 0.00000 0.00000 0.00000 2.29717 0.00000 0.00000 2.29717 0.00000 0.00000 0.00000 -4.59434 0.00000 0.00000 -4.59434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.187 0.000 0.000 -704.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.241 0.000 0.000 -15.241 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405826E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405826E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045284E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045284E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556751E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556751E-02 :DEN : DENSITY INTEGRALS = -5974.732223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54224 -0.60384 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54224 -0.46604 v5,v5c,v5x -1.37105 -0.60384 -0.76721 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67837 -0.67549 v5,v5c,v5x 0.00289 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5528731 -3.5528731 -3.5448911 -3.5448911 -3.5432852 :EIG00006: -3.5414754 -2.9731075 -2.9727399 -2.1772643 -2.1772118 :EIG00011: -2.1766722 -2.1765173 -2.1758075 -2.1758075 -2.1756757 :EIG00016: -2.1756757 -2.1747076 -2.1746701 -0.4962619 -0.3967037 :EIG00021: -0.0044655 0.0913473 0.1376245 0.1376245 0.1725521 :EIG00026: 0.2338826 0.2338826 0.2732956 0.2922862 0.3470031 :EIG00031: 0.3559705 0.3559705 0.3940283 0.4766619 0.5777541 :EIG00036: 0.5777541 0.6147326 0.7287470 0.7627346 0.8250424 :EIG00041: 0.8250424 0.8257671 0.9271896 1.0981423 1.1368579 :EIG00046: 1.1368579 1.1625189 1.2070874 1.2198572 1.2198572 :EIG00051: 1.3343279 1.3741310 1.5010258 1.5085686 1.5085686 :EIG00056: 1.6338830 1.6338830 1.6411235 1.7080423 1.7080423 :EIG00061: 1.7565364 1.7741482 1.8149001 1.9704456 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124053 0.178265 2.00000000 :BAN00025: 25 0.140133 0.206418 2.00000000 :BAN00026: 26 0.181167 0.244710 2.00000000 :BAN00027: 27 0.208124 0.249822 2.00000000 :BAN00028: 28 0.215664 0.296388 2.00000000 :BAN00029: 29 0.222284 0.315275 2.00000000 :BAN00030: 30 0.231335 0.347004 1.95298213 :BAN00031: 31 0.286083 0.365699 1.89529829 :BAN00032: 32 0.286142 0.369743 1.86384361 :BAN00033: 33 0.321695 0.459783 0.17700560 :BAN00034: 34 0.322458 0.484376 0.11087037 :BAN00035: 35 0.402558 0.577754 0.00000000 :BAN00036: 36 0.402595 0.577892 0.00000000 :BAN00037: 37 0.614733 0.793132 0.00000000 :BAN00038: 38 0.626959 0.816173 0.00000000 :BAN00039: 39 0.691092 0.862916 0.00000000 Energy to separate low and high energystates: -0.05447 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84044 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153564 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3389 1.2481 1.2230 2.4115 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5066 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1350 6.1507 0.2686 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.415040 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851747 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1383 0.0581 0.2454 0.0101 0.2677 :VZZ002: EFG INSIDE SPHERE 2 = -4.621848 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1608 0.0646 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.531610165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446312357 Ry :2S 001: 2S -59.372719584 Ry :2PP001: 2P* -51.074719002 Ry :2P 001: 2P -50.157314037 Ry :3S 001: 3S -6.040424304 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 552.245 0.000 0.000 552.245 :1S 002: 1S -860.281417494 Ry :2S 002: 2S -108.413479305 Ry :2PP002: 2P* -96.770075660 Ry :2P 002: 2P -94.082785541 Ry :3S 002: 3S -13.170243729 Ry :3PP002: 3P* -9.259192448 Ry :3P 002: 3P -8.890137447 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985422 0.000000 14883.124315 14889.109737 :RTO002: 2 39.160081 0.000000 34991.579425 35030.739506 :RTO003: 3 13.989780 0.000000 0.000000 13.989780 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509730 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527561 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550367 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517768 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513594 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193454 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007874 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002979 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001591 :DIS : CHARGE DISTANCE ( 0.0007874 for atom 1 spin 1) 0.0004148 :BIG check (qbig,qrms,qtot) 0.262D-03 0.350D-03 0.415D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88481 DISTAN 0.0000730 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002029 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.576D+01 :INFO : Number of Memory Steps 8 Skipping 70 :INFO : Reduction 0.9926 Expected 0.0197 Next 0.0634 All 0.9917 :INFO : Bounds 0.639D-01 0.200D+00 0.158D+01 0.639D-01 :DIRM : MEMORY 8/8 RESCALE 5.761 RED 0.993 PRED 0.020 NEXT 0.063 :INFO : DMIXM and Projections 0.639D-01 0.634D-01 :DIRP : |BROYD|= 0.102D-02 |PRATT|= 0.111D-03 ANGLE= 45.8 DEGREES :DIRB : |BROYD|= 0.447D-02 |PRATT|= 0.649D-03 ANGLE= 49.2 DEGREES MSEC1 MIXING SCHEME WITH 0.064 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519208 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513279 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300236 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.942 0.000 0.000 -151.942 partial forces :FOR003: 3.ATOM 15.241 0.000 0.000 -15.241 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.942 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.241 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.942000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.241000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE999:999. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43341 *10**21 V / m**2 V20 TOT/SRF= 0.37534 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21670 0.00000 0.00000 -0.21670 0.00000 0.00000 0.00000 -0.21670 0.00000 0.00000 -0.21670 0.00000 0.00000 0.00000 0.43341 0.00000 0.00000 0.43341 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.60105 *10**21 V / m**2 V20 TOT/SRF= -3.98463 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30053 0.00000 0.00000 2.30053 0.00000 0.00000 0.00000 2.30053 0.00000 0.00000 2.30053 0.00000 0.00000 0.00000 -4.60105 0.00000 0.00000 -4.60105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.057 0.000 0.000 -703.057 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.291 0.000 0.000 -15.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407971E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407971E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044250E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044250E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557477E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557477E-02 :DEN : DENSITY INTEGRALS = -5974.737325 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54217 -0.60382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54217 -0.46602 v5,v5c,v5x -1.37100 -0.60382 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527830 -3.5527830 -3.5448005 -3.5448005 -3.5430639 :EIG00006: -3.5412537 -2.9731378 -2.9727701 -2.1772790 -2.1772265 :EIG00011: -2.1766871 -2.1765322 -2.1758206 -2.1758206 -2.1756888 :EIG00016: -2.1756888 -2.1747204 -2.1746829 -0.4962493 -0.3966995 :EIG00021: -0.0044518 0.0913860 0.1377207 0.1377207 0.1726211 :EIG00026: 0.2339431 0.2339431 0.2734153 0.2924378 0.3470695 :EIG00031: 0.3560700 0.3560700 0.3941025 0.4766621 0.5778023 :EIG00036: 0.5778023 0.6147364 0.7287775 0.7627773 0.8250377 :EIG00041: 0.8250377 0.8257947 0.9271968 1.0981140 1.1368594 :EIG00046: 1.1368594 1.1625288 1.2070794 1.2198571 1.2198571 :EIG00051: 1.3343254 1.3741394 1.5010201 1.5085633 1.5085633 :EIG00056: 1.6338768 1.6338768 1.6411634 1.7080705 1.7080705 :EIG00061: 1.7565524 1.7741824 1.8149135 1.9704244 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178285 2.00000000 :BAN00025: 25 0.140189 0.206498 2.00000000 :BAN00026: 26 0.181216 0.244786 2.00000000 :BAN00027: 27 0.208164 0.249917 2.00000000 :BAN00028: 28 0.215773 0.296540 2.00000000 :BAN00029: 29 0.222363 0.315383 2.00000000 :BAN00030: 30 0.231360 0.347070 1.95297932 :BAN00031: 31 0.286205 0.365793 1.89548057 :BAN00032: 32 0.286256 0.369835 1.86374507 :BAN00033: 33 0.321847 0.459843 0.17686447 :BAN00034: 34 0.322609 0.484394 0.11094286 :BAN00035: 35 0.402661 0.577802 0.00000000 :BAN00036: 36 0.402697 0.577939 0.00000000 :BAN00037: 37 0.614736 0.793137 0.00000000 :BAN00038: 38 0.626962 0.816191 0.00000000 :BAN00039: 39 0.691126 0.862935 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152728 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2208 0.0303 2.1455 4.3359 0.0000 1.3386 1.2485 1.2232 2.4106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1499 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.456681 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852036 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6079 0.1383 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.622571 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528606332 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9959503807 = 26.1290058398 sum_i Sigma_oo(i)*n(i)/2= 81.6365928631 *n/2= 81.6230462839 :EORB -0.68017061198 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446223510 Ry :2S 001: 2S -59.372604086 Ry :2PP001: 2P* -51.074607054 Ry :2P 001: 2P -50.157201774 Ry :3S 001: 3S -6.040288103 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.550 0.000 0.000 551.550 :1S 002: 1S -860.281427298 Ry :2S 002: 2S -108.413489938 Ry :2PP002: 2P* -96.770086056 Ry :2P 002: 2P -94.082795966 Ry :3S 002: 3S -13.170257744 Ry :3PP002: 3P* -9.259206443 Ry :3P 002: 3P -8.890151484 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984968 0.000000 14883.125026 14889.109994 :RTO002: 2 39.160501 0.000000 34991.579554 35030.740056 :RTO003: 3 13.989921 0.000000 0.000000 13.989921 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519200 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513225 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193248 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519208 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513279 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000091 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000292 for atom 1 spin 1) 0.0000134 :BIG check (qbig,qrms,qtot) 0.973D-05 0.125D-04 0.134D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88483 DISTAN 0.0000157 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0000091 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 71 :INFO : Reduction 0.1555 Expected 0.0634 Next 0.9894 All 0.0544 :INFO : Bounds 0.128D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.838 RED 0.156 PRED 0.063 NEXT 0.989 :INFO : DMIXM and Projections 0.101D+00 0.989D+00 :DIRP : |BROYD|= 0.380D-04 |PRATT|= 0.318D-04 ANGLE= 8.2 DEGREES :DIRB : |BROYD|= 0.653D-04 |PRATT|= 0.555D-04 ANGLE= 15.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548564 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519203 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193238 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300057 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.507 0.000 0.000 -151.507 partial forces :FOR003: 3.ATOM 15.291 0.000 0.000 -15.291 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 -151.507 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.291 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 -151.507000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE001: 1. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43342 *10**21 V / m**2 V20 TOT/SRF= 0.37535 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21671 0.00000 0.00000 -0.21671 0.00000 0.00000 0.00000 -0.21671 0.00000 0.00000 -0.21671 0.00000 0.00000 0.00000 0.43342 0.00000 0.00000 0.43342 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.60010 *10**21 V / m**2 V20 TOT/SRF= -3.98380 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30005 0.00000 0.00000 2.30005 0.00000 0.00000 0.00000 2.30005 0.00000 0.00000 2.30005 0.00000 0.00000 0.00000 -4.60010 0.00000 0.00000 -4.60010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.979 0.000 0.000 -702.979 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.291 0.000 0.000 -15.291 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408012E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408012E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557462E-02 :DEN : DENSITY INTEGRALS = -5974.737181 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54217 -0.60382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54217 -0.46602 v5,v5c,v5x -1.37100 -0.60382 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527841 -3.5527841 -3.5448016 -3.5448016 -3.5430639 :EIG00006: -3.5412537 -2.9731379 -2.9727703 -2.1772795 -2.1772270 :EIG00011: -2.1766876 -2.1765328 -2.1758215 -2.1758215 -2.1756896 :EIG00016: -2.1756896 -2.1747214 -2.1746839 -0.4962490 -0.3966993 :EIG00021: -0.0044522 0.0913857 0.1377208 0.1377208 0.1726206 :EIG00026: 0.2339433 0.2339433 0.2734150 0.2924378 0.3470686 :EIG00031: 0.3560699 0.3560699 0.3941015 0.4766615 0.5778021 :EIG00036: 0.5778021 0.6147364 0.7287774 0.7627773 0.8250374 :EIG00041: 0.8250374 0.8257950 0.9271966 1.0981133 1.1368594 :EIG00046: 1.1368594 1.1625283 1.2070786 1.2198570 1.2198570 :EIG00051: 1.3343252 1.3741397 1.5010198 1.5085629 1.5085629 :EIG00056: 1.6338765 1.6338765 1.6411638 1.7080704 1.7080704 :EIG00061: 1.7565524 1.7741827 1.8149131 1.9704238 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178285 2.00000000 :BAN00025: 25 0.140189 0.206497 2.00000000 :BAN00026: 26 0.181216 0.244787 2.00000000 :BAN00027: 27 0.208164 0.249917 2.00000000 :BAN00028: 28 0.215773 0.296540 2.00000000 :BAN00029: 29 0.222363 0.315383 2.00000000 :BAN00030: 30 0.231359 0.347069 1.95297906 :BAN00031: 31 0.286204 0.365793 1.89548619 :BAN00032: 32 0.286256 0.369835 1.86374568 :BAN00033: 33 0.321847 0.459842 0.17686339 :BAN00034: 34 0.322609 0.484394 0.11094282 :BAN00035: 35 0.402660 0.577802 0.00000000 :BAN00036: 36 0.402697 0.577939 0.00000000 :BAN00037: 37 0.614736 0.793136 0.00000000 :BAN00038: 38 0.626961 0.816191 0.00000000 :BAN00039: 39 0.691126 0.862935 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152426 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2233 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.526755 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852177 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631311 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129442 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527814759 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446228209 Ry :2S 001: 2S -59.372606650 Ry :2PP001: 2P* -51.074609873 Ry :2P 001: 2P -50.157204570 Ry :3S 001: 3S -6.040288911 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.498 0.000 0.000 551.498 :1S 002: 1S -860.281429551 Ry :2S 002: 2S -108.413491675 Ry :2PP002: 2P* -96.770087880 Ry :2P 002: 2P -94.082797778 Ry :3S 002: 3S -13.170258577 Ry :3PP002: 3P* -9.259207266 Ry :3P 002: 3P -8.890152290 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985077 0.000000 14883.125064 14889.110141 :RTO002: 2 39.162474 0.000000 34991.579567 35030.742041 :RTO003: 3 13.989941 0.000000 0.000000 13.989941 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516187 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193774 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548564 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519203 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193238 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002378 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001239 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000503 :DIS : CHARGE DISTANCE ( 0.0002378 for atom 1 spin 1) 0.0001373 :BIG check (qbig,qrms,qtot) 0.793D-04 0.111D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88482 DISTAN 0.0000717 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001344 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 72 :INFO : Reduction 10.8928 Expected 0.9894 Next 0.0739 All 12.3998 :INFO : Bounds 0.505D-01 0.200D+00 0.135D+01 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.749 RED 10.893 PRED 0.989 NEXT 0.074 :INFO : DMIXM and Projections 0.505D-01 0.739D-01 :DIRP : |BROYD|= 0.247D-04 |PRATT|= 0.713D-04 ANGLE= 49.0 DEGREES :DIRB : |BROYD|= 0.108D-03 |PRATT|= 0.342D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548584 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519184 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513282 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193242 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302614 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.481 0.000 0.000 -151.481 partial forces :FOR003: 3.ATOM 15.291 0.000 0.000 -15.291 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 -151.481 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.291 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 -151.481000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.291000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE002: 2. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43396 *10**21 V / m**2 V20 TOT/SRF= 0.37582 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21698 0.00000 0.00000 -0.21698 0.00000 0.00000 0.00000 -0.21698 0.00000 0.00000 -0.21698 0.00000 0.00000 0.00000 0.43396 0.00000 0.00000 0.43396 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.60051 *10**21 V / m**2 V20 TOT/SRF= -3.98416 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30025 0.00000 0.00000 2.30025 0.00000 0.00000 0.00000 2.30025 0.00000 0.00000 2.30025 0.00000 0.00000 0.00000 -4.60051 0.00000 0.00000 -4.60051 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.049 0.000 0.000 -703.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.290 0.000 0.000 -15.290 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407948E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407948E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557455E-02 :DEN : DENSITY INTEGRALS = -5974.737186 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54217 -0.60382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54217 -0.46602 v5,v5c,v5x -1.37100 -0.60382 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527844 -3.5527844 -3.5448019 -3.5448019 -3.5430675 :EIG00006: -3.5412574 -2.9731373 -2.9727696 -2.1772792 -2.1772267 :EIG00011: -2.1766873 -2.1765324 -2.1758210 -2.1758210 -2.1756892 :EIG00016: -2.1756892 -2.1747209 -2.1746834 -0.4962495 -0.3966996 :EIG00021: -0.0044522 0.0913854 0.1377192 0.1377192 0.1726202 :EIG00026: 0.2339422 0.2339422 0.2734133 0.2924353 0.3470686 :EIG00031: 0.3560684 0.3560684 0.3941014 0.4766619 0.5778015 :EIG00036: 0.5778015 0.6147363 0.7287771 0.7627766 0.8250377 :EIG00041: 0.8250377 0.8257943 0.9271966 1.0981142 1.1368593 :EIG00046: 1.1368593 1.1625284 1.2070793 1.2198571 1.2198571 :EIG00051: 1.3343254 1.3741393 1.5010201 1.5085633 1.5085633 :EIG00056: 1.6338768 1.6338768 1.6411628 1.7080700 1.7080700 :EIG00061: 1.7565521 1.7741818 1.8149132 1.9704246 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178285 2.00000000 :BAN00025: 25 0.140188 0.206496 2.00000000 :BAN00026: 26 0.181215 0.244785 2.00000000 :BAN00027: 27 0.208164 0.249916 2.00000000 :BAN00028: 28 0.215771 0.296537 2.00000000 :BAN00029: 29 0.222363 0.315381 2.00000000 :BAN00030: 30 0.231359 0.347069 1.95297839 :BAN00031: 31 0.286203 0.365791 1.89547249 :BAN00032: 32 0.286254 0.369834 1.86374375 :BAN00033: 33 0.321845 0.459842 0.17686473 :BAN00034: 34 0.322607 0.484394 0.11094064 :BAN00035: 35 0.402659 0.577801 0.00000000 :BAN00036: 36 0.402696 0.577939 0.00000000 :BAN00037: 37 0.614736 0.793136 0.00000000 :BAN00038: 38 0.626961 0.816191 0.00000000 :BAN00039: 39 0.691125 0.862935 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152437 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2233 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.525704 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852174 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631256 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619375 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129441 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527845364 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446226276 Ry :2S 001: 2S -59.372606299 Ry :2PP001: 2P* -51.074609320 Ry :2P 001: 2P -50.157204035 Ry :3S 001: 3S -6.040290250 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.543 0.000 0.000 551.543 :1S 002: 1S -860.281428553 Ry :2S 002: 2S -108.413490906 Ry :2PP002: 2P* -96.770087075 Ry :2P 002: 2P -94.082796978 Ry :3S 002: 3S -13.170258120 Ry :3PP002: 3P* -9.259206814 Ry :3P 002: 3P -8.890151843 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985089 0.000000 14883.125022 14889.110111 :RTO002: 2 39.162473 0.000000 34991.579561 35030.742034 :RTO003: 3 13.989938 0.000000 0.000000 13.989938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516297 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514603 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193748 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548584 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519184 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513282 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193242 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002301 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001206 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000475 :DIS : CHARGE DISTANCE ( 0.0002301 for atom 1 spin 1) 0.0001327 :BIG check (qbig,qrms,qtot) 0.767D-04 0.108D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88482 DISTAN 0.0000704 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001313 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 73 :INFO : Reduction 0.9792 Expected 0.0739 Next 0.0466 All 0.9774 :INFO : Bounds 0.517D-01 0.200D+00 0.214D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 0.979 PRED 0.074 NEXT 0.047 :INFO : DMIXM and Projections 0.517D-01 0.466D-01 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.702D-04 ANGLE= 124.4 DEGREES :DIRB : |BROYD|= 0.837D-03 |PRATT|= 0.342D-03 ANGLE= 152.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548511 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519279 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193223 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302615 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.506 0.000 0.000 -151.506 partial forces :FOR003: 3.ATOM 15.290 0.000 0.000 -15.290 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.506 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.290 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.290000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE003: 3. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34245E+00 :EFG001: EFG = 0.43011 *10**21 V / m**2 V20 TOT/SRF= 0.37249 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21505 0.00000 0.00000 -0.21505 0.00000 0.00000 0.00000 -0.21505 0.00000 0.00000 -0.21505 0.00000 0.00000 0.00000 0.43011 0.00000 0.00000 0.43011 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59605 *10**21 V / m**2 V20 TOT/SRF= -3.98030 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29803 0.00000 0.00000 2.29803 0.00000 0.00000 0.00000 2.29803 0.00000 0.00000 2.29803 0.00000 0.00000 0.00000 -4.59605 0.00000 0.00000 -4.59605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.466 0.000 0.000 -702.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.299 0.000 0.000 -15.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044798E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044798E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557485E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557485E-02 :DEN : DENSITY INTEGRALS = -5974.736720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07614 0.54215 -0.46602 v5,v5c,v5x -1.37100 -0.60382 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527893 -3.5527893 -3.5448069 -3.5448069 -3.5430466 :EIG00006: -3.5412365 -2.9731412 -2.9727736 -2.1772816 -2.1772290 :EIG00011: -2.1766898 -2.1765349 -2.1758250 -2.1758250 -2.1756932 :EIG00016: -2.1756932 -2.1747254 -2.1746879 -0.4962456 -0.3966973 :EIG00021: -0.0044532 0.0913844 0.1377286 0.1377286 0.1726181 :EIG00026: 0.2339487 0.2339487 0.2734225 0.2924492 0.3470624 :EIG00031: 0.3560761 0.3560761 0.3940953 0.4766580 0.5778043 :EIG00036: 0.5778043 0.6147369 0.7287770 0.7627804 0.8250349 :EIG00041: 0.8250349 0.8257997 0.9271960 1.0981067 1.1368599 :EIG00046: 1.1368599 1.1625265 1.2070737 1.2198563 1.2198563 :EIG00051: 1.3343236 1.3741427 1.5010174 1.5085600 1.5085600 :EIG00056: 1.6338746 1.6338746 1.6411699 1.7080721 1.7080721 :EIG00061: 1.7565534 1.7741882 1.8149105 1.9704186 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178287 2.00000000 :BAN00025: 25 0.140194 0.206501 2.00000000 :BAN00026: 26 0.181219 0.244793 2.00000000 :BAN00027: 27 0.208166 0.249919 2.00000000 :BAN00028: 28 0.215778 0.296550 2.00000000 :BAN00029: 29 0.222365 0.315390 2.00000000 :BAN00030: 30 0.231360 0.347063 1.95296652 :BAN00031: 31 0.286210 0.365799 1.89554462 :BAN00032: 32 0.286260 0.369842 1.86372986 :BAN00033: 33 0.321856 0.459844 0.17682075 :BAN00034: 34 0.322618 0.484391 0.11093824 :BAN00035: 35 0.402662 0.577804 0.00000000 :BAN00036: 36 0.402699 0.577941 0.00000000 :BAN00037: 37 0.614737 0.793136 0.00000000 :BAN00038: 38 0.626959 0.816191 0.00000000 :BAN00039: 39 0.691126 0.862937 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152389 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3387 1.2502 1.2234 2.4080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.533707 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852187 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631735 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129445 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527773280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446252552 Ry :2S 001: 2S -59.372618867 Ry :2PP001: 2P* -51.074623641 Ry :2P 001: 2P -50.157218197 Ry :3S 001: 3S -6.040287140 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.168 0.000 0.000 551.168 :1S 002: 1S -860.281437890 Ry :2S 002: 2S -108.413497961 Ry :2PP002: 2P* -96.770094484 Ry :2P 002: 2P -94.082804340 Ry :3S 002: 3S -13.170261977 Ry :3PP002: 3P* -9.259210627 Ry :3P 002: 3P -8.890155597 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985005 0.000000 14883.125397 14889.110402 :RTO002: 2 39.162460 0.000000 34991.579615 35030.742076 :RTO003: 3 13.989952 0.000000 0.000000 13.989952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520099 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515818 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514737 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193894 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548511 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519279 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193223 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001338 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000631 :DIS : CHARGE DISTANCE ( 0.0002797 for atom 1 spin 1) 0.0001589 :BIG check (qbig,qrms,qtot) 0.932D-04 0.129D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000807 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001538 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.459D+01 :INFO : Number of Memory Steps 8 Skipping 74 :INFO : Reduction 1.1593 Expected 0.0466 Next 0.0402 All 1.1700 :INFO : Bounds 0.442D-01 0.200D+00 0.249D+01 0.442D-01 :DIRM : MEMORY 8/8 RESCALE 4.585 RED 1.159 PRED 0.047 NEXT 0.040 :INFO : DMIXM and Projections 0.442D-01 0.402D-01 :DIRP : |BROYD|= 0.177D-04 |PRATT|= 0.677D-04 ANGLE= 141.0 DEGREES :DIRB : |BROYD|= 0.844D-04 |PRATT|= 0.342D-03 ANGLE= 159.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548497 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513234 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.298 0.000 0.000 -151.298 partial forces :FOR003: 3.ATOM 15.299 0.000 0.000 -15.299 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 -151.298 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.299 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 -151.298000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.299000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE004: 4. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34245E+00 :EFG001: EFG = 0.42962 *10**21 V / m**2 V20 TOT/SRF= 0.37206 -0.01045 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21481 0.00000 0.00000 -0.21481 0.00000 0.00000 0.00000 -0.21481 0.00000 0.00000 -0.21481 0.00000 0.00000 0.00000 0.42962 0.00000 0.00000 0.42962 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59619 *10**21 V / m**2 V20 TOT/SRF= -3.98042 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29810 0.00000 0.00000 2.29810 0.00000 0.00000 0.00000 2.29810 0.00000 0.00000 2.29810 0.00000 0.00000 0.00000 -4.59619 0.00000 0.00000 -4.59619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.488 0.000 0.000 -702.488 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.300 0.000 0.000 -15.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044777E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044777E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557500E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557500E-02 :DEN : DENSITY INTEGRALS = -5974.736718 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60382 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07614 0.54215 -0.46601 v5,v5c,v5x -1.37100 -0.60382 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527898 -3.5527898 -3.5448074 -3.5448074 -3.5430445 :EIG00006: -3.5412344 -2.9731410 -2.9727734 -2.1772819 -2.1772293 :EIG00011: -2.1766901 -2.1765352 -2.1758253 -2.1758253 -2.1756934 :EIG00016: -2.1756934 -2.1747256 -2.1746882 -0.4962457 -0.3966974 :EIG00021: -0.0044532 0.0913839 0.1377292 0.1377292 0.1726175 :EIG00026: 0.2339490 0.2339490 0.2734235 0.2924504 0.3470616 :EIG00031: 0.3560767 0.3560767 0.3940946 0.4766579 0.5778046 :EIG00036: 0.5778046 0.6147369 0.7287767 0.7627808 0.8250347 :EIG00041: 0.8250347 0.8258001 0.9271960 1.0981066 1.1368600 :EIG00046: 1.1368600 1.1625266 1.2070737 1.2198563 1.2198563 :EIG00051: 1.3343236 1.3741428 1.5010171 1.5085598 1.5085598 :EIG00056: 1.6338746 1.6338746 1.6411701 1.7080722 1.7080722 :EIG00061: 1.7565537 1.7741886 1.8149104 1.9704185 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178287 2.00000000 :BAN00025: 25 0.140194 0.206501 2.00000000 :BAN00026: 26 0.181219 0.244794 2.00000000 :BAN00027: 27 0.208166 0.249919 2.00000000 :BAN00028: 28 0.215779 0.296551 2.00000000 :BAN00029: 29 0.222365 0.315391 2.00000000 :BAN00030: 30 0.231360 0.347062 1.95296507 :BAN00031: 31 0.286210 0.365800 1.89555269 :BAN00032: 32 0.286260 0.369842 1.86372900 :BAN00033: 33 0.321857 0.459844 0.17681548 :BAN00034: 34 0.322619 0.484391 0.11093776 :BAN00035: 35 0.402663 0.577805 0.00000000 :BAN00036: 36 0.402699 0.577942 0.00000000 :BAN00037: 37 0.614737 0.793136 0.00000000 :BAN00038: 38 0.626959 0.816191 0.00000000 :BAN00039: 39 0.691127 0.862937 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152386 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3387 1.2502 1.2234 2.4080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.534492 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852189 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631741 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129445 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527769412 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446252663 Ry :2S 001: 2S -59.372619014 Ry :2PP001: 2P* -51.074623797 Ry :2P 001: 2P -50.157218352 Ry :3S 001: 3S -6.040286780 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.181 0.000 0.000 551.181 :1S 002: 1S -860.281437841 Ry :2S 002: 2S -108.413497994 Ry :2PP002: 2P* -96.770094499 Ry :2P 002: 2P -94.082804358 Ry :3S 002: 3S -13.170262247 Ry :3PP002: 3P* -9.259210897 Ry :3P 002: 3P -8.890155870 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985003 0.000000 14883.125409 14889.110411 :RTO002: 2 39.162468 0.000000 34991.579613 35030.742081 :RTO003: 3 13.989951 0.000000 0.000000 13.989951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520125 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515786 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193897 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548497 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513234 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002824 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001360 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000633 :DIS : CHARGE DISTANCE ( 0.0002824 for atom 1 spin 1) 0.0001606 :BIG check (qbig,qrms,qtot) 0.941D-04 0.131D-03 0.161D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000818 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001560 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 75 :INFO : Reduction 1.0139 Expected 0.0402 Next 0.0385 All 1.0148 :INFO : Bounds 0.436D-01 0.200D+00 0.260D+01 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 1.014 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.436D-01 0.385D-01 :DIRP : |BROYD|= 0.918D-04 |PRATT|= 0.665D-04 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.479D-03 |PRATT|= 0.342D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548562 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519225 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513276 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193218 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302605 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.307 0.000 0.000 -151.307 partial forces :FOR003: 3.ATOM 15.300 0.000 0.000 -15.300 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 -151.307 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.300 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 -151.307000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.300000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE005: 5. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43227 *10**21 V / m**2 V20 TOT/SRF= 0.37436 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21614 0.00000 0.00000 -0.21614 0.00000 0.00000 0.00000 -0.21614 0.00000 0.00000 -0.21614 0.00000 0.00000 0.00000 0.43227 0.00000 0.00000 0.43227 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59619 *10**21 V / m**2 V20 TOT/SRF= -3.98042 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29810 0.00000 0.00000 2.29810 0.00000 0.00000 0.00000 2.29810 0.00000 0.00000 2.29810 0.00000 0.00000 0.00000 -4.59619 0.00000 0.00000 -4.59619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.468 0.000 0.000 -702.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.296 0.000 0.000 -15.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044808E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044808E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557428E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557428E-02 :DEN : DENSITY INTEGRALS = -5974.736812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60381 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07614 0.54216 -0.46602 v5,v5c,v5x -1.37099 -0.60381 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527867 -3.5527867 -3.5448043 -3.5448043 -3.5430562 :EIG00006: -3.5412461 -2.9731413 -2.9727736 -2.1772801 -2.1772276 :EIG00011: -2.1766883 -2.1765335 -2.1758235 -2.1758235 -2.1756916 :EIG00016: -2.1756916 -2.1747238 -2.1746864 -0.4962457 -0.3966971 :EIG00021: -0.0044529 0.0913863 0.1377255 0.1377255 0.1726205 :EIG00026: 0.2339470 0.2339470 0.2734180 0.2924433 0.3470663 :EIG00031: 0.3560731 0.3560731 0.3940988 0.4766588 0.5778031 :EIG00036: 0.5778031 0.6147370 0.7287782 0.7627786 0.8250359 :EIG00041: 0.8250359 0.8257975 0.9271960 1.0981080 1.1368597 :EIG00046: 1.1368597 1.1625264 1.2070746 1.2198565 1.2198565 :EIG00051: 1.3343240 1.3741419 1.5010189 1.5085610 1.5085610 :EIG00056: 1.6338749 1.6338749 1.6411684 1.7080713 1.7080713 :EIG00061: 1.7565523 1.7741857 1.8149114 1.9704198 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124086 0.178287 2.00000000 :BAN00025: 25 0.140192 0.206498 2.00000000 :BAN00026: 26 0.181218 0.244791 2.00000000 :BAN00027: 27 0.208166 0.249919 2.00000000 :BAN00028: 28 0.215776 0.296545 2.00000000 :BAN00029: 29 0.222365 0.315386 2.00000000 :BAN00030: 30 0.231361 0.347067 1.95297324 :BAN00031: 31 0.286208 0.365796 1.89550691 :BAN00032: 32 0.286258 0.369839 1.86373469 :BAN00033: 33 0.321851 0.459843 0.17684478 :BAN00034: 34 0.322613 0.484392 0.11094039 :BAN00035: 35 0.402661 0.577803 0.00000000 :BAN00036: 36 0.402698 0.577940 0.00000000 :BAN00037: 37 0.614737 0.793136 0.00000000 :BAN00038: 38 0.626959 0.816191 0.00000000 :BAN00039: 39 0.691125 0.862936 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152406 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2233 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.529962 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852180 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631656 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129445 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527787523 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446248563 Ry :2S 001: 2S -59.372616326 Ry :2PP001: 2P* -51.074620862 Ry :2P 001: 2P -50.157215440 Ry :3S 001: 3S -6.040288464 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.169 0.000 0.000 551.169 :1S 002: 1S -860.281436638 Ry :2S 002: 2S -108.413496758 Ry :2PP002: 2P* -96.770093289 Ry :2P 002: 2P -94.082803145 Ry :3S 002: 3S -13.170260428 Ry :3PP002: 3P* -9.259209083 Ry :3P 002: 3P -8.890154048 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985028 0.000000 14883.125307 14889.110335 :RTO002: 2 39.162436 0.000000 34991.579615 35030.742051 :RTO003: 3 13.989953 0.000000 0.000000 13.989953 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519973 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515980 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193864 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548562 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519225 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513276 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193218 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002637 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000607 :DIS : CHARGE DISTANCE ( 0.0002637 for atom 1 spin 1) 0.0001496 :BIG check (qbig,qrms,qtot) 0.879D-04 0.122D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000756 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001429 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 76 :INFO : Reduction 0.9201 Expected 0.0385 Next 0.0419 All 0.9163 :INFO : Bounds 0.475D-01 0.200D+00 0.239D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 0.920 PRED 0.039 NEXT 0.042 :INFO : DMIXM and Projections 0.475D-01 0.419D-01 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.660D-04 ANGLE= 28.6 DEGREES :DIRB : |BROYD|= 0.604D-04 |PRATT|= 0.341D-03 ANGLE= 19.9 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548567 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519216 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513284 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193217 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.299 0.000 0.000 -151.299 partial forces :FOR003: 3.ATOM 15.296 0.000 0.000 -15.296 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 -151.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.296 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 -151.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.296000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE006: 6. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43260 *10**21 V / m**2 V20 TOT/SRF= 0.37464 -0.01044 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21630 0.00000 0.00000 -0.21630 0.00000 0.00000 0.00000 -0.21630 0.00000 0.00000 -0.21630 0.00000 0.00000 0.00000 0.43260 0.00000 0.00000 0.43260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59617 *10**21 V / m**2 V20 TOT/SRF= -3.98040 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29808 0.00000 0.00000 2.29808 0.00000 0.00000 0.00000 2.29808 0.00000 0.00000 2.29808 0.00000 0.00000 0.00000 -4.59617 0.00000 0.00000 -4.59617 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.469 0.000 0.000 -702.469 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.294 0.000 0.000 -15.294 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408235E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408235E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557414E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557414E-02 :DEN : DENSITY INTEGRALS = -5974.736826 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60381 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07614 0.54216 -0.46602 v5,v5c,v5x -1.37099 -0.60381 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527864 -3.5527864 -3.5448040 -3.5448040 -3.5430578 :EIG00006: -3.5412476 -2.9731410 -2.9727734 -2.1772798 -2.1772273 :EIG00011: -2.1766880 -2.1765331 -2.1758231 -2.1758231 -2.1756913 :EIG00016: -2.1756913 -2.1747235 -2.1746860 -0.4962458 -0.3966970 :EIG00021: -0.0044528 0.0913864 0.1377249 0.1377249 0.1726207 :EIG00026: 0.2339466 0.2339466 0.2734173 0.2924423 0.3470667 :EIG00031: 0.3560725 0.3560725 0.3940992 0.4766590 0.5778029 :EIG00036: 0.5778029 0.6147369 0.7287782 0.7627783 0.8250361 :EIG00041: 0.8250361 0.8257972 0.9271960 1.0981083 1.1368596 :EIG00046: 1.1368596 1.1625264 1.2070748 1.2198565 1.2198565 :EIG00051: 1.3343241 1.3741417 1.5010191 1.5085613 1.5085613 :EIG00056: 1.6338750 1.6338750 1.6411679 1.7080711 1.7080711 :EIG00061: 1.7565522 1.7741852 1.8149115 1.9704202 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124086 0.178287 2.00000000 :BAN00025: 25 0.140192 0.206498 2.00000000 :BAN00026: 26 0.181218 0.244791 2.00000000 :BAN00027: 27 0.208166 0.249918 2.00000000 :BAN00028: 28 0.215775 0.296544 2.00000000 :BAN00029: 29 0.222365 0.315385 2.00000000 :BAN00030: 30 0.231361 0.347068 1.95297414 :BAN00031: 31 0.286207 0.365796 1.89550168 :BAN00032: 32 0.286258 0.369838 1.86373563 :BAN00033: 33 0.321851 0.459843 0.17684800 :BAN00034: 34 0.322612 0.484392 0.11094056 :BAN00035: 35 0.402661 0.577803 0.00000000 :BAN00036: 36 0.402697 0.577940 0.00000000 :BAN00037: 37 0.614737 0.793136 0.00000000 :BAN00038: 38 0.626959 0.816191 0.00000000 :BAN00039: 39 0.691125 0.862936 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152409 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3388 1.2502 1.2233 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.529412 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852179 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631644 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129445 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527790561 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446248453 Ry :2S 001: 2S -59.372616095 Ry :2PP001: 2P* -51.074620632 Ry :2P 001: 2P -50.157215210 Ry :3S 001: 3S -6.040288781 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.168 0.000 0.000 551.168 :1S 002: 1S -860.281436279 Ry :2S 002: 2S -108.413496410 Ry :2PP002: 2P* -96.770092942 Ry :2P 002: 2P -94.082802797 Ry :3S 002: 3S -13.170260061 Ry :3PP002: 3P* -9.259208717 Ry :3P 002: 3P -8.890153682 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985033 0.000000 14883.125297 14889.110330 :RTO002: 2 39.162431 0.000000 34991.579614 35030.742045 :RTO003: 3 13.989952 0.000000 0.000000 13.989952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516017 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514652 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193856 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548567 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519216 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513284 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193217 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001223 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000602 :DIS : CHARGE DISTANCE ( 0.0002603 for atom 1 spin 1) 0.0001476 :BIG check (qbig,qrms,qtot) 0.868D-04 0.120D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000746 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001412 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 77 :INFO : Reduction 0.9880 Expected 0.0419 Next 0.0420 All 0.9883 :INFO : Bounds 0.481D-01 0.200D+00 0.238D+01 0.481D-01 :DIRM : MEMORY 8/8 RESCALE 4.371 RED 0.988 PRED 0.042 NEXT 0.042 :INFO : DMIXM and Projections 0.481D-01 0.420D-01 :DIRP : |BROYD|= 0.110D-03 |PRATT|= 0.650D-04 ANGLE= 24.7 DEGREES :DIRB : |BROYD|= 0.516D-03 |PRATT|= 0.341D-03 ANGLE= 19.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519146 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.301 0.000 0.000 -151.301 partial forces :FOR003: 3.ATOM 15.294 0.000 0.000 -15.294 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 -151.301 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.294 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 -151.301000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.294000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE007: 7. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43534 *10**21 V / m**2 V20 TOT/SRF= 0.37701 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21767 0.00000 0.00000 -0.21767 0.00000 0.00000 0.00000 -0.21767 0.00000 0.00000 -0.21767 0.00000 0.00000 0.00000 0.43534 0.00000 0.00000 0.43534 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59637 *10**21 V / m**2 V20 TOT/SRF= -3.98058 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29819 0.00000 0.00000 2.29819 0.00000 0.00000 0.00000 2.29819 0.00000 0.00000 2.29819 0.00000 0.00000 0.00000 -4.59637 0.00000 0.00000 -4.59637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.527 0.000 0.000 -702.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.281 0.000 0.000 -15.281 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408009E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4408009E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044846E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044846E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557303E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557303E-02 :DEN : DENSITY INTEGRALS = -5974.736994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54217 -0.60381 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54217 -0.46602 v5,v5c,v5x -1.37099 -0.60381 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527837 -3.5527837 -3.5448012 -3.5448012 -3.5430704 :EIG00006: -3.5412603 -2.9731387 -2.9727710 -2.1772769 -2.1772244 :EIG00011: -2.1766851 -2.1765302 -2.1758201 -2.1758201 -2.1756883 :EIG00016: -2.1756883 -2.1747205 -2.1746830 -0.4962468 -0.3966971 :EIG00021: -0.0044523 0.0913875 0.1377198 0.1377198 0.1726222 :EIG00026: 0.2339435 0.2339435 0.2734114 0.2924339 0.3470707 :EIG00031: 0.3560679 0.3560679 0.3941029 0.4766606 0.5778015 :EIG00036: 0.5778015 0.6147365 0.7287785 0.7627761 0.8250377 :EIG00041: 0.8250377 0.8257939 0.9271961 1.0981117 1.1368589 :EIG00046: 1.1368589 1.1625271 1.2070769 1.2198570 1.2198570 :EIG00051: 1.3343248 1.3741397 1.5010208 1.5085635 1.5085635 :EIG00056: 1.6338755 1.6338755 1.6411636 1.7080694 1.7080694 :EIG00061: 1.7565513 1.7741808 1.8149129 1.9704233 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124086 0.178286 2.00000000 :BAN00025: 25 0.140189 0.206495 2.00000000 :BAN00026: 26 0.181217 0.244787 2.00000000 :BAN00027: 27 0.208166 0.249917 2.00000000 :BAN00028: 28 0.215771 0.296536 2.00000000 :BAN00029: 29 0.222364 0.315380 2.00000000 :BAN00030: 30 0.231360 0.347072 1.95298209 :BAN00031: 31 0.286203 0.365791 1.89545606 :BAN00032: 32 0.286255 0.369834 1.86374378 :BAN00033: 33 0.321844 0.459841 0.17687570 :BAN00034: 34 0.322606 0.484393 0.11094236 :BAN00035: 35 0.402659 0.577801 0.00000000 :BAN00036: 36 0.402695 0.577939 0.00000000 :BAN00037: 37 0.614737 0.793136 0.00000000 :BAN00038: 38 0.626960 0.816191 0.00000000 :BAN00039: 39 0.691124 0.862934 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152438 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3388 1.2501 1.2233 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.524675 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852167 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631516 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619379 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129444 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527806744 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446245180 Ry :2S 001: 2S -59.372612601 Ry :2PP001: 2P* -51.074617049 Ry :2P 001: 2P -50.157211636 Ry :3S 001: 3S -6.040290799 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.189 0.000 0.000 551.189 :1S 002: 1S -860.281432703 Ry :2S 002: 2S -108.413493135 Ry :2PP002: 2P* -96.770089635 Ry :2P 002: 2P -94.082799495 Ry :3S 002: 3S -13.170256966 Ry :3PP002: 3P* -9.259205636 Ry :3P 002: 3P -8.890150608 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985083 0.000000 14883.125195 14889.110278 :RTO002: 2 39.162399 0.000000 34991.579600 35030.742000 :RTO003: 3 13.989940 0.000000 0.000000 13.989940 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519743 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514531 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193793 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519146 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193210 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002305 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001063 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000549 :DIS : CHARGE DISTANCE ( 0.0002305 for atom 1 spin 1) 0.0001306 :BIG check (qbig,qrms,qtot) 0.768D-04 0.106D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000666 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001270 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 78 :INFO : Reduction 0.8958 Expected 0.0420 Next 0.0462 All 0.8989 :INFO : Bounds 0.535D-01 0.200D+00 0.216D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.308 RED 0.896 PRED 0.042 NEXT 0.046 :INFO : DMIXM and Projections 0.535D-01 0.462D-01 :DIRP : |BROYD|= 0.982D-05 |PRATT|= 0.636D-04 ANGLE= 26.7 DEGREES :DIRB : |BROYD|= 0.439D-04 |PRATT|= 0.341D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519141 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513348 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193211 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.338 0.000 0.000 -151.338 partial forces :FOR003: 3.ATOM 15.281 0.000 0.000 -15.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.338 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.338000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.281000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE008: 8. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34244E+00 :EFG001: EFG = 0.43557 *10**21 V / m**2 V20 TOT/SRF= 0.37722 -0.01043 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21779 0.00000 0.00000 -0.21779 0.00000 0.00000 0.00000 -0.21779 0.00000 0.00000 -0.21779 0.00000 0.00000 0.00000 0.43557 0.00000 0.00000 0.43557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59636 *10**21 V / m**2 V20 TOT/SRF= -3.98057 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29818 0.00000 0.00000 2.29818 0.00000 0.00000 0.00000 2.29818 0.00000 0.00000 2.29818 0.00000 0.00000 0.00000 -4.59636 0.00000 0.00000 -4.59636 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.544 0.000 0.000 -702.544 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.279 0.000 0.000 -15.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407993E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407993E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044857E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044857E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557290E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557290E-02 :DEN : DENSITY INTEGRALS = -5974.736988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54217 -0.60381 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54217 -0.46602 v5,v5c,v5x -1.37099 -0.60381 -0.76718 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527836 -3.5527836 -3.5448011 -3.5448011 -3.5430716 :EIG00006: -3.5412615 -2.9731382 -2.9727706 -2.1772768 -2.1772243 :EIG00011: -2.1766850 -2.1765301 -2.1758200 -2.1758200 -2.1756882 :EIG00016: -2.1756882 -2.1747204 -2.1746829 -0.4962471 -0.3966973 :EIG00021: -0.0044523 0.0913874 0.1377192 0.1377192 0.1726221 :EIG00026: 0.2339431 0.2339431 0.2734108 0.2924330 0.3470708 :EIG00031: 0.3560674 0.3560674 0.3941030 0.4766607 0.5778013 :EIG00036: 0.5778013 0.6147364 0.7287784 0.7627759 0.8250378 :EIG00041: 0.8250378 0.8257935 0.9271961 1.0981121 1.1368588 :EIG00046: 1.1368588 1.1625273 1.2070771 1.2198570 1.2198570 :EIG00051: 1.3343249 1.3741395 1.5010208 1.5085637 1.5085637 :EIG00056: 1.6338756 1.6338756 1.6411630 1.7080691 1.7080691 :EIG00061: 1.7565512 1.7741803 1.8149130 1.9704237 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124086 0.178286 2.00000000 :BAN00025: 25 0.140189 0.206495 2.00000000 :BAN00026: 26 0.181217 0.244786 2.00000000 :BAN00027: 27 0.208165 0.249917 2.00000000 :BAN00028: 28 0.215770 0.296535 2.00000000 :BAN00029: 29 0.222363 0.315379 2.00000000 :BAN00030: 30 0.231360 0.347072 1.95298263 :BAN00031: 31 0.286203 0.365790 1.89545277 :BAN00032: 32 0.286255 0.369833 1.86374469 :BAN00033: 33 0.321843 0.459841 0.17687756 :BAN00034: 34 0.322605 0.484394 0.11094236 :BAN00035: 35 0.402658 0.577801 0.00000000 :BAN00036: 36 0.402695 0.577939 0.00000000 :BAN00037: 37 0.614736 0.793136 0.00000000 :BAN00038: 38 0.626961 0.816190 0.00000000 :BAN00039: 39 0.691124 0.862934 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152441 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3359 0.0000 1.3388 1.2501 1.2233 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.524292 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852165 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2457 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631506 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619378 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129444 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527816188 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446245343 Ry :2S 001: 2S -59.372612503 Ry :2PP001: 2P* -51.074616971 Ry :2P 001: 2P -50.157211557 Ry :3S 001: 3S -6.040291110 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.197 0.000 0.000 551.197 :1S 002: 1S -860.281432576 Ry :2S 002: 2S -108.413493025 Ry :2PP002: 2P* -96.770089523 Ry :2P 002: 2P -94.082799383 Ry :3S 002: 3S -13.170256862 Ry :3PP002: 3P* -9.259205533 Ry :3P 002: 3P -8.890150506 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985090 0.000000 14883.125190 14889.110280 :RTO002: 2 39.162400 0.000000 34991.579598 35030.741998 :RTO003: 3 13.989938 0.000000 0.000000 13.989938 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519716 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516337 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514520 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193784 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519141 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513348 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193211 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002271 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001049 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DIS : CHARGE DISTANCE ( 0.0002271 for atom 1 spin 1) 0.0001287 :BIG check (qbig,qrms,qtot) 0.757D-04 0.104D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000659 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001258 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 79 :INFO : Reduction 0.9897 Expected 0.0462 Next 0.0275 All 0.9904 :INFO : Bounds 0.540D-01 0.200D+00 0.363D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.248 RED 0.990 PRED 0.046 NEXT 0.028 :INFO : DMIXM and Projections 0.540D-01 0.275D-01 :DIRP : |BROYD|= 0.166D-03 |PRATT|= 0.626D-04 ANGLE= 24.0 DEGREES :DIRB : |BROYD|= 0.899D-03 |PRATT|= 0.341D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548683 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513370 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193230 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302616 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.347 0.000 0.000 -151.347 partial forces :FOR003: 3.ATOM 15.279 0.000 0.000 -15.279 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.347 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.279 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.347000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.279000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE009: 9. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34242E+00 :EFG001: EFG = 0.44062 *10**21 V / m**2 V20 TOT/SRF= 0.38158 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22031 0.00000 0.00000 -0.22031 0.00000 0.00000 0.00000 -0.22031 0.00000 0.00000 -0.22031 0.00000 0.00000 0.00000 0.44062 0.00000 0.00000 0.44062 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59664 *10**21 V / m**2 V20 TOT/SRF= -3.98081 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29832 0.00000 0.00000 2.29832 0.00000 0.00000 0.00000 2.29832 0.00000 0.00000 2.29832 0.00000 0.00000 0.00000 -4.59664 0.00000 0.00000 -4.59664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.904 0.000 0.000 -702.904 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.258 0.000 0.000 -15.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407575E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407575E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045050E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045050E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557108E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557108E-02 :DEN : DENSITY INTEGRALS = -5974.736755 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54219 -0.60380 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07616 0.54219 -0.46603 v5,v5c,v5x -1.37099 -0.60380 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527795 -3.5527795 -3.5447970 -3.5447970 -3.5430947 :EIG00006: -3.5412846 -2.9731325 -2.9727648 -2.1772788 -2.1772263 :EIG00011: -2.1766869 -2.1765320 -2.1758219 -2.1758219 -2.1756900 :EIG00016: -2.1756900 -2.1747221 -2.1746847 -0.4962519 -0.3967006 :EIG00021: -0.0044524 0.0913877 0.1377085 0.1377085 0.1726235 :EIG00026: 0.2339356 0.2339356 0.2734001 0.2924176 0.3470768 :EIG00031: 0.3560583 0.3560583 0.3941083 0.4766626 0.5777974 :EIG00036: 0.5777974 0.6147344 0.7287775 0.7627715 0.8250403 :EIG00041: 0.8250403 0.8257875 0.9271957 1.0981193 1.1368575 :EIG00046: 1.1368575 1.1625286 1.2070801 1.2198570 1.2198570 :EIG00051: 1.3343257 1.3741348 1.5010227 1.5085666 1.5085666 :EIG00056: 1.6338769 1.6338769 1.6411540 1.7080658 1.7080658 :EIG00061: 1.7565498 1.7741721 1.8149150 1.9704295 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178283 2.00000000 :BAN00025: 25 0.140182 0.206489 2.00000000 :BAN00026: 26 0.181212 0.244777 2.00000000 :BAN00027: 27 0.208163 0.249913 2.00000000 :BAN00028: 28 0.215762 0.296521 2.00000000 :BAN00029: 29 0.222360 0.315369 2.00000000 :BAN00030: 30 0.231357 0.347078 1.95299637 :BAN00031: 31 0.286195 0.365781 1.89537403 :BAN00032: 32 0.286249 0.369824 1.86375975 :BAN00033: 33 0.321830 0.459838 0.17692442 :BAN00034: 34 0.322592 0.484395 0.11094542 :BAN00035: 35 0.402654 0.577797 0.00000000 :BAN00036: 36 0.402691 0.577935 0.00000000 :BAN00037: 37 0.614734 0.793136 0.00000000 :BAN00038: 38 0.626963 0.816189 0.00000000 :BAN00039: 39 0.691122 0.862930 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3359 0.0000 1.3388 1.2500 1.2233 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4153 0.1351 6.1495 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.515900 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5598 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.631297 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129443 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528033382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446241769 Ry :2S 001: 2S -59.372608603 Ry :2PP001: 2P* -51.074612948 Ry :2P 001: 2P -50.157207547 Ry :3S 001: 3S -6.040295497 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.392 0.000 0.000 551.392 :1S 002: 1S -860.281435400 Ry :2S 002: 2S -108.413495841 Ry :2PP002: 2P* -96.770092374 Ry :2P 002: 2P -94.082802230 Ry :3S 002: 3S -13.170258740 Ry :3PP002: 3P* -9.259207402 Ry :3P 002: 3P -8.890152356 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985176 0.000000 14883.125053 14889.110229 :RTO002: 2 39.162455 0.000000 34991.579578 35030.742033 :RTO003: 3 13.989913 0.000000 0.000000 13.989913 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519285 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514398 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193632 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548683 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513370 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193230 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001781 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0001781 for atom 1 spin 1) 0.0001024 :BIG check (qbig,qrms,qtot) 0.594D-04 0.831D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000536 :CHARG: CLM CHARGE TOTAL 3.07236 DISTAN 0.0001011 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 80 :INFO : Reduction 0.8083 Expected 0.0275 Next 0.0562 All 0.8037 :INFO : Bounds 0.672D-01 0.200D+00 0.178D+01 0.672D-01 :DIRM : MEMORY 8/8 RESCALE 4.747 RED 0.808 PRED 0.028 NEXT 0.056 :INFO : DMIXM and Projections 0.672D-01 0.562D-01 :DIRP : |BROYD|= 0.766D-03 |PRATT|= 0.708D-04 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.365D-02 |PRATT|= 0.342D-03 ANGLE= 19.1 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193234 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302626 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.512 0.000 0.000 -151.512 partial forces :FOR003: 3.ATOM 15.258 0.000 0.000 -15.258 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 -151.512 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.258 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 -151.512000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.258000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE010: 10. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34237E+00 :EFG001: EFG = 0.46052 *10**21 V / m**2 V20 TOT/SRF= 0.39882 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23026 0.00000 0.00000 -0.23026 0.00000 0.00000 0.00000 -0.23026 0.00000 0.00000 -0.23026 0.00000 0.00000 0.00000 0.46052 0.00000 0.00000 0.46052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59841 *10**21 V / m**2 V20 TOT/SRF= -3.98234 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29920 0.00000 0.00000 2.29920 0.00000 0.00000 0.00000 2.29920 0.00000 0.00000 2.29920 0.00000 0.00000 0.00000 -4.59841 0.00000 0.00000 -4.59841 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.712 0.000 0.000 -703.712 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.186 0.000 0.000 -15.186 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405849E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405849E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045422E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045422E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556430E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556430E-02 :DEN : DENSITY INTEGRALS = -5974.737014 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527600 -3.5527600 -3.5447772 -3.5447772 -3.5431862 :EIG00006: -3.5413762 -2.9731180 -2.9727504 -2.1772717 -2.1772192 :EIG00011: -2.1766795 -2.1765246 -2.1758139 -2.1758139 -2.1756820 :EIG00016: -2.1756820 -2.1747139 -2.1746764 -0.4962628 -0.3967060 :EIG00021: -0.0044508 0.0913952 0.1376713 0.1376713 0.1726350 :EIG00026: 0.2339115 0.2339115 0.2733575 0.2923579 0.3471052 :EIG00031: 0.3560251 0.3560251 0.3941342 0.4766717 0.5777846 :EIG00036: 0.5777846 0.6147301 0.7287795 0.7627544 0.8250506 :EIG00041: 0.8250506 0.8257645 0.9271954 1.0981423 1.1368531 :EIG00046: 1.1368531 1.1625321 1.2070925 1.2198586 1.2198586 :EIG00051: 1.3343298 1.3741204 1.5010332 1.5085790 1.5085790 :EIG00056: 1.6338813 1.6338813 1.6411253 1.7080544 1.7080545 :EIG00061: 1.7565427 1.7741425 1.8149236 1.9704496 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178275 2.00000000 :BAN00025: 25 0.140160 0.206468 2.00000000 :BAN00026: 26 0.181201 0.244748 2.00000000 :BAN00027: 27 0.208157 0.249903 2.00000000 :BAN00028: 28 0.215730 0.296466 2.00000000 :BAN00029: 29 0.222328 0.315329 2.00000000 :BAN00030: 30 0.231351 0.347106 1.95305684 :BAN00031: 31 0.286167 0.365749 1.89505147 :BAN00032: 32 0.286229 0.369791 1.86381599 :BAN00033: 33 0.321783 0.459827 0.17712652 :BAN00034: 34 0.322545 0.484401 0.11096013 :BAN00035: 35 0.402638 0.577785 0.00000000 :BAN00036: 36 0.402675 0.577922 0.00000000 :BAN00037: 37 0.614730 0.793135 0.00000000 :BAN00038: 38 0.626970 0.816186 0.00000000 :BAN00039: 39 0.691114 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152678 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4815 6.2206 0.0303 2.1456 4.3359 0.0000 1.3391 1.2497 1.2231 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0971 0.4153 0.1351 6.1497 0.2687 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.481799 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.630433 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129437 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528467979 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9736183026 = 26.1262735341 sum_i Sigma_oo(i)*n(i)/2= 81.6194554639 *n/2= 81.6236789646 :EORB -0.68354636954 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446217458 Ry :2S 001: 2S -59.372588044 Ry :2PP001: 2P* -51.074591267 Ry :2P 001: 2P -50.157185976 Ry :3S 001: 3S -6.040310899 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.817 0.000 0.000 551.817 :1S 002: 1S -860.281427230 Ry :2S 002: 2S -108.413488843 Ry :2PP002: 2P* -96.770085316 Ry :2P 002: 2P -94.082795182 Ry :3S 002: 3S -13.170250525 Ry :3PP002: 3P* -9.259199224 Ry :3P 002: 3P -8.890144167 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985490 0.000000 14883.124353 14889.109843 :RTO002: 2 39.162417 0.000000 34991.579489 35030.741906 :RTO003: 3 13.989851 0.000000 0.000000 13.989851 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518707 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193154 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193234 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000175 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000175 for atom 1 spin 1) 0.0000116 :BIG check (qbig,qrms,qtot) 0.584D-05 0.875D-05 0.116D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88477 DISTAN 0.0000063 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000048 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 81 :INFO : Reduction 0.0902 Expected 0.0562 Next 0.9858 All 0.0522 :INFO : Bounds 0.134D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.402 RED 0.090 PRED 0.056 NEXT 0.986 :INFO : DMIXM and Projections 0.101D+00 0.986D+00 :DIRP : |BROYD|= 0.113D-04 |PRATT|= 0.117D-04 ANGLE= 13.8 DEGREES :DIRB : |BROYD|= 0.285D-04 |PRATT|= 0.269D-04 ANGLE= 22.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193225 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302666 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.895 0.000 0.000 -151.895 partial forces :FOR003: 3.ATOM 15.186 0.000 0.000 -15.186 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.895 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.186 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.186000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE011: 11. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.46037 *10**21 V / m**2 V20 TOT/SRF= 0.39869 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23019 0.00000 0.00000 -0.23019 0.00000 0.00000 0.00000 -0.23019 0.00000 0.00000 -0.23019 0.00000 0.00000 0.00000 0.46037 0.00000 0.00000 0.46037 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59864 *10**21 V / m**2 V20 TOT/SRF= -3.98254 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29932 0.00000 0.00000 2.29932 0.00000 0.00000 0.00000 2.29932 0.00000 0.00000 2.29932 0.00000 0.00000 0.00000 -4.59864 0.00000 0.00000 -4.59864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.676 0.000 0.000 -703.676 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.189 0.000 0.000 -15.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405832E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405832E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045396E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045396E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556449E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556449E-02 :DEN : DENSITY INTEGRALS = -5974.737131 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527596 -3.5527596 -3.5447768 -3.5447768 -3.5431858 :EIG00006: -3.5413758 -2.9731195 -2.9727518 -2.1772701 -2.1772176 :EIG00011: -2.1766779 -2.1765230 -2.1758122 -2.1758122 -2.1756803 :EIG00016: -2.1756803 -2.1747121 -2.1746746 -0.4962621 -0.3967054 :EIG00021: -0.0044506 0.0913959 0.1376719 0.1376719 0.1726357 :EIG00026: 0.2339121 0.2339121 0.2733578 0.2923585 0.3471057 :EIG00031: 0.3560256 0.3560256 0.3941347 0.4766719 0.5777849 :EIG00036: 0.5777849 0.6147304 0.7287800 0.7627545 0.8250505 :EIG00041: 0.8250505 0.8257648 0.9271954 1.0981417 1.1368532 :EIG00046: 1.1368532 1.1625319 1.2070925 1.2198587 1.2198587 :EIG00051: 1.3343298 1.3741208 1.5010334 1.5085790 1.5085790 :EIG00056: 1.6338811 1.6338811 1.6411261 1.7080546 1.7080546 :EIG00061: 1.7565426 1.7741429 1.8149235 1.9704491 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178275 2.00000000 :BAN00025: 25 0.140160 0.206468 2.00000000 :BAN00026: 26 0.181202 0.244748 2.00000000 :BAN00027: 27 0.208158 0.249904 2.00000000 :BAN00028: 28 0.215731 0.296466 2.00000000 :BAN00029: 29 0.222328 0.315329 2.00000000 :BAN00030: 30 0.231352 0.347107 1.95305562 :BAN00031: 31 0.286168 0.365749 1.89504545 :BAN00032: 32 0.286229 0.369791 1.86381202 :BAN00033: 33 0.321783 0.459827 0.17712454 :BAN00034: 34 0.322545 0.484401 0.11095891 :BAN00035: 35 0.402639 0.577785 0.00000000 :BAN00036: 36 0.402675 0.577923 0.00000000 :BAN00037: 37 0.614730 0.793136 0.00000000 :BAN00038: 38 0.626970 0.816187 0.00000000 :BAN00039: 39 0.691114 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153486 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2215 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1506 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.451149 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851816 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624474 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529011706 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446217962 Ry :2S 001: 2S -59.372588660 Ry :2PP001: 2P* -51.074591894 Ry :2P 001: 2P -50.157186602 Ry :3S 001: 3S -6.040310540 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.799 0.000 0.000 551.799 :1S 002: 1S -860.281424449 Ry :2S 002: 2S -108.413486374 Ry :2PP002: 2P* -96.770082794 Ry :2P 002: 2P -94.082792667 Ry :3S 002: 3S -13.170248748 Ry :3PP002: 3P* -9.259197460 Ry :3P 002: 3P -8.890142417 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985085 0.000000 14883.124354 14889.109440 :RTO002: 2 39.161245 0.000000 34991.579471 35030.740717 :RTO003: 3 13.989822 0.000000 0.000000 13.989822 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526788 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511020 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191786 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193225 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006347 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0006347 for atom 1 spin 1) 0.0003365 :BIG check (qbig,qrms,qtot) 0.212D-03 0.283D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000600 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001501 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 82 :INFO : Reduction 22.9648 Expected 0.9858 Next 0.0341 All 28.1959 :INFO : Bounds 0.507D-01 0.200D+00 0.293D+01 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 22.965 PRED 0.986 NEXT 0.034 :INFO : DMIXM and Projections 0.507D-01 0.341D-01 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.562D-04 ANGLE= 45.1 DEGREES :DIRB : |BROYD|= 0.509D-04 |PRATT|= 0.380D-03 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548990 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193229 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.877 0.000 0.000 -151.877 partial forces :FOR003: 3.ATOM 15.189 0.000 0.000 -15.189 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.877 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.189 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.877000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.189000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE012: 12. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.46022 *10**21 V / m**2 V20 TOT/SRF= 0.39857 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23011 0.00000 0.00000 -0.23011 0.00000 0.00000 0.00000 -0.23011 0.00000 0.00000 -0.23011 0.00000 0.00000 0.00000 0.46022 0.00000 0.00000 0.46022 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59850 *10**21 V / m**2 V20 TOT/SRF= -3.98242 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29925 0.00000 0.00000 2.29925 0.00000 0.00000 0.00000 2.29925 0.00000 0.00000 2.29925 0.00000 0.00000 0.00000 -4.59850 0.00000 0.00000 -4.59850 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05374 0.00000 0.00000 0.05374 0.00000 0.00000 0.00000 0.05374 0.00000 0.00000 0.05374 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.687 0.000 0.000 -703.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.189 0.000 0.000 -15.189 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405862E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405862E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556446E-02 :DEN : DENSITY INTEGRALS = -5974.737098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527593 -3.5527593 -3.5447765 -3.5447765 -3.5431842 :EIG00006: -3.5413742 -2.9731189 -2.9727513 -2.1772712 -2.1772187 :EIG00011: -2.1766790 -2.1765241 -2.1758133 -2.1758133 -2.1756814 :EIG00016: -2.1756814 -2.1747133 -2.1746758 -0.4962624 -0.3967057 :EIG00021: -0.0044506 0.0913957 0.1376723 0.1376723 0.1726358 :EIG00026: 0.2339123 0.2339123 0.2733586 0.2923594 0.3471058 :EIG00031: 0.3560261 0.3560261 0.3941348 0.4766717 0.5777851 :EIG00036: 0.5777851 0.6147303 0.7287799 0.7627548 0.8250505 :EIG00041: 0.8250505 0.8257649 0.9271955 1.0981417 1.1368532 :EIG00046: 1.1368532 1.1625321 1.2070923 1.2198586 1.2198586 :EIG00051: 1.3343297 1.3741207 1.5010332 1.5085789 1.5085789 :EIG00056: 1.6338812 1.6338812 1.6411260 1.7080548 1.7080548 :EIG00061: 1.7565428 1.7741430 1.8149236 1.9704492 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178275 2.00000000 :BAN00025: 25 0.140160 0.206469 2.00000000 :BAN00026: 26 0.181202 0.244749 2.00000000 :BAN00027: 27 0.208158 0.249904 2.00000000 :BAN00028: 28 0.215731 0.296467 2.00000000 :BAN00029: 29 0.222329 0.315330 2.00000000 :BAN00030: 30 0.231351 0.347107 1.95305447 :BAN00031: 31 0.286168 0.365750 1.89504583 :BAN00032: 32 0.286230 0.369792 1.86380967 :BAN00033: 33 0.321784 0.459827 0.17712069 :BAN00034: 34 0.322546 0.484401 0.11095838 :BAN00035: 35 0.402639 0.577785 0.00000000 :BAN00036: 36 0.402676 0.577923 0.00000000 :BAN00037: 37 0.614730 0.793136 0.00000000 :BAN00038: 38 0.626970 0.816187 0.00000000 :BAN00039: 39 0.691114 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153482 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2215 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1506 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.451546 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851818 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624487 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529018484 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446217005 Ry :2S 001: 2S -59.372587546 Ry :2PP001: 2P* -51.074590788 Ry :2P 001: 2P -50.157185496 Ry :3S 001: 3S -6.040309792 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.804 0.000 0.000 551.804 :1S 002: 1S -860.281426136 Ry :2S 002: 2S -108.413487884 Ry :2PP002: 2P* -96.770084332 Ry :2P 002: 2P -94.082794201 Ry :3S 002: 3S -13.170249913 Ry :3PP002: 3P* -9.259198617 Ry :3P 002: 3P -8.890143567 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985084 0.000000 14883.124356 14889.109440 :RTO002: 2 39.161262 0.000000 34991.579480 35030.740741 :RTO003: 3 13.989819 0.000000 0.000000 13.989819 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511047 :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= 6.7548990 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193229 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001331 :DIS : CHARGE DISTANCE ( 0.0006296 for atom 1 spin 1) 0.0003337 :BIG check (qbig,qrms,qtot) 0.210D-03 0.280D-03 0.334D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88477 DISTAN 0.0000593 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001485 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 83 :INFO : Reduction 0.9881 Expected 0.0341 Next 0.0187 All 0.9890 :INFO : Bounds 0.513D-01 0.200D+00 0.535D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.511 RED 0.988 PRED 0.034 NEXT 0.019 :INFO : DMIXM and Projections 0.513D-01 0.187D-01 :DIRP : |BROYD|= 0.597D-04 |PRATT|= 0.568D-04 ANGLE= 130.5 DEGREES :DIRB : |BROYD|= 0.229D-03 |PRATT|= 0.380D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548992 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518598 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513701 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193205 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.883 0.000 0.000 -151.883 partial forces :FOR003: 3.ATOM 15.189 0.000 0.000 -15.189 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.883 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.189 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.883000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.189000000 partial forces ------- LiFeAs.scf0 -------- --------- :ITE013: 13. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.34238E+00 :EFG001: EFG = 0.46054 *10**21 V / m**2 V20 TOT/SRF= 0.39884 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23027 0.00000 0.00000 -0.23027 0.00000 0.00000 0.00000 -0.23027 0.00000 0.00000 -0.23027 0.00000 0.00000 0.00000 0.46054 0.00000 0.00000 0.46054 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59932 *10**21 V / m**2 V20 TOT/SRF= -3.98312 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29966 0.00000 0.00000 2.29966 0.00000 0.00000 0.00000 2.29966 0.00000 0.00000 2.29966 0.00000 0.00000 0.00000 -4.59932 0.00000 0.00000 -4.59932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.626 0.000 0.000 -703.626 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.194 0.000 0.000 -15.194 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405716E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405716E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556477E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556477E-02 :DEN : DENSITY INTEGRALS = -5974.737201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54225 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527634 -3.5527634 -3.5447806 -3.5447806 -3.5431930 :EIG00006: -3.5413830 -2.9731219 -2.9727543 -2.1772648 -2.1772122 :EIG00011: -2.1766725 -2.1765176 -2.1758066 -2.1758066 -2.1756748 :EIG00016: -2.1756748 -2.1747065 -2.1746690 -0.4962606 -0.3967037 :EIG00021: -0.0044505 0.0913954 0.1376698 0.1376698 0.1726337 :EIG00026: 0.2339113 0.2339113 0.2733539 0.2923539 0.3471032 :EIG00031: 0.3560227 0.3560227 0.3941316 0.4766724 0.5777837 :EIG00036: 0.5777837 0.6147312 0.7287797 0.7627532 0.8250506 :EIG00041: 0.8250506 0.8257645 0.9271953 1.0981412 1.1368532 :EIG00046: 1.1368532 1.1625312 1.2070929 1.2198589 1.2198589 :EIG00051: 1.3343299 1.3741216 1.5010340 1.5085793 1.5085793 :EIG00056: 1.6338811 1.6338811 1.6411265 1.7080538 1.7080538 :EIG00061: 1.7565419 1.7741427 1.8149227 1.9704489 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178276 2.00000000 :BAN00025: 25 0.140159 0.206466 2.00000000 :BAN00026: 26 0.181201 0.244747 2.00000000 :BAN00027: 27 0.208157 0.249901 2.00000000 :BAN00028: 28 0.215728 0.296462 2.00000000 :BAN00029: 29 0.222327 0.315326 2.00000000 :BAN00030: 30 0.231352 0.347104 1.95305515 :BAN00031: 31 0.286164 0.365747 1.89504407 :BAN00032: 32 0.286226 0.369789 1.86381543 :BAN00033: 33 0.321778 0.459825 0.17712928 :BAN00034: 34 0.322541 0.484401 0.11095607 :BAN00035: 35 0.402635 0.577784 0.00000000 :BAN00036: 36 0.402672 0.577921 0.00000000 :BAN00037: 37 0.614731 0.793136 0.00000000 :BAN00038: 38 0.626970 0.816187 0.00000000 :BAN00039: 39 0.691112 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153517 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1506 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.450031 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624411 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129463 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529009081 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446225490 Ry :2S 001: 2S -59.372596981 Ry :2PP001: 2P* -51.074600194 Ry :2P 001: 2P -50.157194903 Ry :3S 001: 3S -6.040315774 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.779 0.000 0.000 551.779 :1S 002: 1S -860.281416128 Ry :2S 002: 2S -108.413478923 Ry :2PP002: 2P* -96.770075201 Ry :2P 002: 2P -94.082785094 Ry :3S 002: 3S -13.170243014 Ry :3PP002: 3P* -9.259191760 Ry :3P 002: 3P -8.890136756 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985088 0.000000 14883.124372 14889.109460 :RTO002: 2 39.161160 0.000000 34991.579436 35030.740596 :RTO003: 3 13.989834 0.000000 0.000000 13.989834 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509547 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527096 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510866 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191761 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548992 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518598 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513701 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193205 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006674 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002591 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001340 :DIS : CHARGE DISTANCE ( 0.0006674 for atom 1 spin 1) 0.0003535 :BIG check (qbig,qrms,qtot) 0.222D-03 0.297D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000633 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001589 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 84 :INFO : Reduction 1.0693 Expected 0.0187 Next 0.0166 All 1.0699 :INFO : Bounds 0.479D-01 0.200D+00 0.601D+01 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 4.565 RED 1.069 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.479D-01 0.166D-01 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.574D-04 ANGLE= 145.0 DEGREES :DIRB : |BROYD|= 0.478D-04 |PRATT|= 0.380D-03 ANGLE= 122.0 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513705 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193209 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303156 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.847 0.000 0.000 -151.847 partial forces :FOR003: 3.ATOM 15.194 0.000 0.000 -15.194 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.847 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.194 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.847000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.194000000 partial forces ------- 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 = 0.34238E+00 :EFG001: EFG = 0.46073 *10**21 V / m**2 V20 TOT/SRF= 0.39901 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23037 0.00000 0.00000 -0.23037 0.00000 0.00000 0.00000 -0.23037 0.00000 0.00000 -0.23037 0.00000 0.00000 0.00000 0.46073 0.00000 0.00000 0.46073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59937 *10**21 V / m**2 V20 TOT/SRF= -3.98317 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29969 0.00000 0.00000 2.29969 0.00000 0.00000 0.00000 2.29969 0.00000 0.00000 2.29969 0.00000 0.00000 0.00000 -4.59937 0.00000 0.00000 -4.59937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.663 0.000 0.000 -703.663 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.192 0.000 0.000 -15.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405691E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405691E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556463E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556463E-02 :DEN : DENSITY INTEGRALS = -5974.737108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527649 -3.5527649 -3.5447822 -3.5447822 -3.5431957 :EIG00006: -3.5413857 -2.9731209 -2.9727533 -2.1772648 -2.1772123 :EIG00011: -2.1766726 -2.1765177 -2.1758067 -2.1758067 -2.1756748 :EIG00016: -2.1756748 -2.1747066 -2.1746691 -0.4962610 -0.3967039 :EIG00021: -0.0044507 0.0913944 0.1376682 0.1376682 0.1726322 :EIG00026: 0.2339103 0.2339103 0.2733524 0.2923519 0.3471018 :EIG00031: 0.3560212 0.3560212 0.3941302 0.4766724 0.5777831 :EIG00036: 0.5777831 0.6147311 0.7287789 0.7627527 0.8250507 :EIG00041: 0.8250507 0.8257641 0.9271952 1.0981420 1.1368531 :EIG00046: 1.1368531 1.1625312 1.2070932 1.2198589 1.2198589 :EIG00051: 1.3343299 1.3741213 1.5010339 1.5085795 1.5085795 :EIG00056: 1.6338812 1.6338812 1.6411254 1.7080533 1.7080533 :EIG00061: 1.7565418 1.7741421 1.8149225 1.9704495 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124084 0.178275 2.00000000 :BAN00025: 25 0.140158 0.206465 2.00000000 :BAN00026: 26 0.181200 0.244746 2.00000000 :BAN00027: 27 0.208157 0.249899 2.00000000 :BAN00028: 28 0.215726 0.296460 2.00000000 :BAN00029: 29 0.222325 0.315325 2.00000000 :BAN00030: 30 0.231351 0.347103 1.95305468 :BAN00031: 31 0.286162 0.365745 1.89504412 :BAN00032: 32 0.286224 0.369788 1.86381711 :BAN00033: 33 0.321776 0.459824 0.17712935 :BAN00034: 34 0.322539 0.484401 0.11095474 :BAN00035: 35 0.402634 0.577783 0.00000000 :BAN00036: 36 0.402670 0.577921 0.00000000 :BAN00037: 37 0.614731 0.793135 0.00000000 :BAN00038: 38 0.626970 0.816186 0.00000000 :BAN00039: 39 0.691112 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153530 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1507 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.449649 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624392 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529059624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446227057 Ry :2S 001: 2S -59.372598658 Ry :2PP001: 2P* -51.074601852 Ry :2P 001: 2P -50.157196563 Ry :3S 001: 3S -6.040317710 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.799 0.000 0.000 551.799 :1S 002: 1S -860.281416339 Ry :2S 002: 2S -108.413479116 Ry :2PP002: 2P* -96.770075401 Ry :2P 002: 2P -94.082785292 Ry :3S 002: 3S -13.170243063 Ry :3PP002: 3P* -9.259191808 Ry :3P 002: 3P -8.890136801 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985098 0.000000 14883.124369 14889.109467 :RTO002: 2 39.161160 0.000000 34991.579443 35030.740603 :RTO003: 3 13.989829 0.000000 0.000000 13.989829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527222 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513705 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006774 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002632 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001368 :DIS : CHARGE DISTANCE ( 0.0006774 for atom 1 spin 1) 0.0003591 :BIG check (qbig,qrms,qtot) 0.226D-03 0.302D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001613 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.462D+01 :INFO : Number of Memory Steps 8 Skipping 85 :INFO : Reduction 1.0159 Expected 0.0166 Next 0.0165 All 1.0153 :INFO : Bounds 0.472D-01 0.200D+00 0.605D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.624 RED 1.016 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.472D-01 0.165D-01 :DIRP : |BROYD|= 0.131D-05 |PRATT|= 0.582D-04 ANGLE= 38.6 DEGREES :DIRB : |BROYD|= 0.390D-05 |PRATT|= 0.380D-03 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193209 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.864 0.000 0.000 -151.864 partial forces :FOR003: 3.ATOM 15.192 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.864 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.864000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.192000000 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 = 0.34238E+00 :EFG001: EFG = 0.46072 *10**21 V / m**2 V20 TOT/SRF= 0.39900 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23036 0.00000 0.00000 -0.23036 0.00000 0.00000 0.00000 -0.23036 0.00000 0.00000 -0.23036 0.00000 0.00000 0.00000 0.46072 0.00000 0.00000 0.46072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59937 *10**21 V / m**2 V20 TOT/SRF= -3.98317 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29968 0.00000 0.00000 2.29968 0.00000 0.00000 0.00000 2.29968 0.00000 0.00000 2.29968 0.00000 0.00000 0.00000 -4.59937 0.00000 0.00000 -4.59937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.663 0.000 0.000 -703.663 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.192 0.000 0.000 -15.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405693E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405693E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045322E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045322E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556464E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556464E-02 :DEN : DENSITY INTEGRALS = -5974.737108 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527648 -3.5527648 -3.5447821 -3.5447821 -3.5431956 :EIG00006: -3.5413856 -2.9731210 -2.9727533 -2.1772649 -2.1772124 :EIG00011: -2.1766727 -2.1765178 -2.1758068 -2.1758068 -2.1756749 :EIG00016: -2.1756749 -2.1747066 -2.1746692 -0.4962610 -0.3967039 :EIG00021: -0.0044507 0.0913945 0.1376683 0.1376683 0.1726323 :EIG00026: 0.2339103 0.2339103 0.2733525 0.2923520 0.3471019 :EIG00031: 0.3560213 0.3560213 0.3941302 0.4766724 0.5777831 :EIG00036: 0.5777831 0.6147311 0.7287789 0.7627528 0.8250507 :EIG00041: 0.8250507 0.8257641 0.9271952 1.0981419 1.1368531 :EIG00046: 1.1368531 1.1625312 1.2070932 1.2198589 1.2198589 :EIG00051: 1.3343299 1.3741213 1.5010339 1.5085795 1.5085795 :EIG00056: 1.6338812 1.6338812 1.6411255 1.7080534 1.7080534 :EIG00061: 1.7565418 1.7741421 1.8149225 1.9704494 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124084 0.178275 2.00000000 :BAN00025: 25 0.140158 0.206465 2.00000000 :BAN00026: 26 0.181200 0.244746 2.00000000 :BAN00027: 27 0.208157 0.249899 2.00000000 :BAN00028: 28 0.215726 0.296460 2.00000000 :BAN00029: 29 0.222325 0.315325 2.00000000 :BAN00030: 30 0.231351 0.347103 1.95305471 :BAN00031: 31 0.286162 0.365745 1.89504414 :BAN00032: 32 0.286224 0.369788 1.86381700 :BAN00033: 33 0.321776 0.459824 0.17712932 :BAN00034: 34 0.322539 0.484401 0.11095483 :BAN00035: 35 0.402634 0.577783 0.00000000 :BAN00036: 36 0.402670 0.577921 0.00000000 :BAN00037: 37 0.614731 0.793135 0.00000000 :BAN00038: 38 0.626970 0.816186 0.00000000 :BAN00039: 39 0.691112 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1507 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.449674 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851796 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624392 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999998 :SUM : SUM OF EIGENVALUES = -94.529058937 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446226916 Ry :2S 001: 2S -59.372598540 Ry :2PP001: 2P* -51.074601732 Ry :2P 001: 2P -50.157196443 Ry :3S 001: 3S -6.040317591 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.799 0.000 0.000 551.799 :1S 002: 1S -860.281416452 Ry :2S 002: 2S -108.413479220 Ry :2PP002: 2P* -96.770075506 Ry :2P 002: 2P -94.082785398 Ry :3S 002: 3S -13.170243153 Ry :3PP002: 3P* -9.259191898 Ry :3P 002: 3P -8.890136891 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985097 0.000000 14883.124370 14889.109468 :RTO002: 2 39.161162 0.000000 34991.579440 35030.740602 :RTO003: 3 13.989829 0.000000 0.000000 13.989829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509435 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510829 :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= 6.7549009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193209 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006764 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002628 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001367 :DIS : CHARGE DISTANCE ( 0.0006764 for atom 1 spin 1) 0.0003586 :BIG check (qbig,qrms,qtot) 0.225D-03 0.301D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000642 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001610 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 86 :INFO : Reduction 0.9982 Expected 0.0165 Next 0.0168 All 0.9985 :INFO : Bounds 0.473D-01 0.200D+00 0.597D+01 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.685 RED 0.998 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.473D-01 0.168D-01 :DIRP : |BROYD|= 0.338D-05 |PRATT|= 0.589D-04 ANGLE= 55.9 DEGREES :DIRB : |BROYD|= 0.619D-05 |PRATT|= 0.380D-03 ANGLE= 78.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518583 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513700 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193210 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.864 0.000 0.000 -151.864 partial forces :FOR003: 3.ATOM 15.192 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.864 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.864000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.192000000 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 = 0.34238E+00 :EFG001: EFG = 0.46072 *10**21 V / m**2 V20 TOT/SRF= 0.39899 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23036 0.00000 0.00000 -0.23036 0.00000 0.00000 0.00000 -0.23036 0.00000 0.00000 -0.23036 0.00000 0.00000 0.00000 0.46072 0.00000 0.00000 0.46072 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59937 *10**21 V / m**2 V20 TOT/SRF= -3.98317 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29969 0.00000 0.00000 2.29969 0.00000 0.00000 0.00000 2.29969 0.00000 0.00000 2.29969 0.00000 0.00000 0.00000 -4.59937 0.00000 0.00000 -4.59937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.670 0.000 0.000 -703.670 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.193 0.000 0.000 -15.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045323E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556466E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556466E-02 :DEN : DENSITY INTEGRALS = -5974.737091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527649 -3.5527649 -3.5447822 -3.5447822 -3.5431956 :EIG00006: -3.5413856 -2.9731210 -2.9727534 -2.1772652 -2.1772126 :EIG00011: -2.1766729 -2.1765180 -2.1758070 -2.1758070 -2.1756752 :EIG00016: -2.1756752 -2.1747069 -2.1746694 -0.4962611 -0.3967040 :EIG00021: -0.0044508 0.0913945 0.1376683 0.1376683 0.1726322 :EIG00026: 0.2339103 0.2339103 0.2733525 0.2923520 0.3471018 :EIG00031: 0.3560213 0.3560213 0.3941302 0.4766724 0.5777831 :EIG00036: 0.5777831 0.6147310 0.7287789 0.7627527 0.8250506 :EIG00041: 0.8250506 0.8257642 0.9271952 1.0981419 1.1368531 :EIG00046: 1.1368531 1.1625312 1.2070932 1.2198589 1.2198589 :EIG00051: 1.3343299 1.3741213 1.5010339 1.5085794 1.5085794 :EIG00056: 1.6338812 1.6338812 1.6411256 1.7080534 1.7080534 :EIG00061: 1.7565418 1.7741422 1.8149225 1.9704494 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124084 0.178275 2.00000000 :BAN00025: 25 0.140158 0.206465 2.00000000 :BAN00026: 26 0.181200 0.244746 2.00000000 :BAN00027: 27 0.208157 0.249899 2.00000000 :BAN00028: 28 0.215726 0.296460 2.00000000 :BAN00029: 29 0.222325 0.315325 2.00000000 :BAN00030: 30 0.231351 0.347103 1.95305465 :BAN00031: 31 0.286162 0.365745 1.89504440 :BAN00032: 32 0.286224 0.369788 1.86381694 :BAN00033: 33 0.321776 0.459824 0.17712919 :BAN00034: 34 0.322539 0.484401 0.11095482 :BAN00035: 35 0.402634 0.577783 0.00000000 :BAN00036: 36 0.402670 0.577921 0.00000000 :BAN00037: 37 0.614731 0.793135 0.00000000 :BAN00038: 38 0.626970 0.816186 0.00000000 :BAN00039: 39 0.691112 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153532 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1507 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.449699 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624395 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000008 :SUM : SUM OF EIGENVALUES = -94.529061350 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446226830 Ry :2S 001: 2S -59.372598596 Ry :2PP001: 2P* -51.074601773 Ry :2P 001: 2P -50.157196486 Ry :3S 001: 3S -6.040317626 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.804 0.000 0.000 551.804 :1S 002: 1S -860.281416783 Ry :2S 002: 2S -108.413479529 Ry :2PP002: 2P* -96.770075819 Ry :2P 002: 2P -94.082785710 Ry :3S 002: 3S -13.170243406 Ry :3PP002: 3P* -9.259192149 Ry :3P 002: 3P -8.890137141 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985097 0.000000 14883.124374 14889.109471 :RTO002: 2 39.161165 0.000000 34991.579437 35030.740602 :RTO003: 3 13.989829 0.000000 0.000000 13.989829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509445 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518583 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513700 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193210 :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 = 0.0002620 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001367 :DIS : CHARGE DISTANCE ( 0.0006795 for atom 1 spin 1) 0.0003594 :BIG check (qbig,qrms,qtot) 0.226D-03 0.302D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001615 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 87 :INFO : Reduction 1.0029 Expected 0.0168 Next 0.0167 All 1.0030 :INFO : Bounds 0.471D-01 0.200D+00 0.599D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.747 RED 1.003 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.471D-01 0.167D-01 :DIRP : |BROYD|= 0.840D-05 |PRATT|= 0.597D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.175D-04 |PRATT|= 0.380D-03 ANGLE= 78.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518580 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193208 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303155 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.866 0.000 0.000 -151.866 partial forces :FOR003: 3.ATOM 15.193 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.866 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.866000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.193000000 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 = 0.34238E+00 :EFG001: EFG = 0.46060 *10**21 V / m**2 V20 TOT/SRF= 0.39889 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23030 0.00000 0.00000 -0.23030 0.00000 0.00000 0.00000 -0.23030 0.00000 0.00000 -0.23030 0.00000 0.00000 0.00000 0.46060 0.00000 0.00000 0.46060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59936 *10**21 V / m**2 V20 TOT/SRF= -3.98316 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29968 0.00000 0.00000 2.29968 0.00000 0.00000 0.00000 2.29968 0.00000 0.00000 2.29968 0.00000 0.00000 0.00000 -4.59936 0.00000 0.00000 -4.59936 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.649 0.000 0.000 -703.649 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.192 0.000 0.000 -15.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405702E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405702E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045316E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045316E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556464E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556464E-02 :DEN : DENSITY INTEGRALS = -5974.737116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527653 -3.5527653 -3.5447825 -3.5447825 -3.5431954 :EIG00006: -3.5413854 -2.9731209 -2.9727533 -2.1772645 -2.1772120 :EIG00011: -2.1766723 -2.1765174 -2.1758064 -2.1758064 -2.1756745 :EIG00016: -2.1756745 -2.1747063 -2.1746688 -0.4962609 -0.3967038 :EIG00021: -0.0044507 0.0913943 0.1376683 0.1376683 0.1726319 :EIG00026: 0.2339104 0.2339104 0.2733526 0.2923520 0.3471014 :EIG00031: 0.3560213 0.3560213 0.3941298 0.4766725 0.5777832 :EIG00036: 0.5777832 0.6147311 0.7287788 0.7627528 0.8250507 :EIG00041: 0.8250507 0.8257642 0.9271952 1.0981419 1.1368531 :EIG00046: 1.1368531 1.1625313 1.2070932 1.2198590 1.2198590 :EIG00051: 1.3343299 1.3741214 1.5010339 1.5085796 1.5085796 :EIG00056: 1.6338812 1.6338812 1.6411255 1.7080533 1.7080533 :EIG00061: 1.7565419 1.7741422 1.8149225 1.9704495 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124084 0.178275 2.00000000 :BAN00025: 25 0.140158 0.206465 2.00000000 :BAN00026: 26 0.181200 0.244746 2.00000000 :BAN00027: 27 0.208157 0.249899 2.00000000 :BAN00028: 28 0.215726 0.296460 2.00000000 :BAN00029: 29 0.222325 0.315325 2.00000000 :BAN00030: 30 0.231351 0.347102 1.95305417 :BAN00031: 31 0.286162 0.365745 1.89504648 :BAN00032: 32 0.286224 0.369788 1.86381700 :BAN00033: 33 0.321776 0.459824 0.17712791 :BAN00034: 34 0.322539 0.484401 0.11095443 :BAN00035: 35 0.402633 0.577783 0.00000000 :BAN00036: 36 0.402670 0.577921 0.00000000 :BAN00037: 37 0.614731 0.793135 0.00000000 :BAN00038: 38 0.626970 0.816186 0.00000000 :BAN00039: 39 0.691112 0.862919 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153531 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1507 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.449846 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851795 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624395 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529054383 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446227620 Ry :2S 001: 2S -59.372599028 Ry :2PP001: 2P* -51.074602246 Ry :2P 001: 2P -50.157196955 Ry :3S 001: 3S -6.040317847 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.790 0.000 0.000 551.790 :1S 002: 1S -860.281415971 Ry :2S 002: 2S -108.413478759 Ry :2PP002: 2P* -96.770075041 Ry :2P 002: 2P -94.082784933 Ry :3S 002: 3S -13.170242752 Ry :3PP002: 3P* -9.259191498 Ry :3P 002: 3P -8.890136493 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985098 0.000000 14883.124366 14889.109464 :RTO002: 2 39.161156 0.000000 34991.579453 35030.740609 :RTO003: 3 13.989829 0.000000 0.000000 13.989829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509425 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510819 :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= 6.7549009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518580 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193208 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006783 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002640 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001366 :DIS : CHARGE DISTANCE ( 0.0006783 for atom 1 spin 1) 0.0003596 :BIG check (qbig,qrms,qtot) 0.226D-03 0.302D-03 0.360D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001613 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.481D+01 :INFO : Number of Memory Steps 8 Skipping 88 :INFO : Reduction 0.9990 Expected 0.0167 Next 0.0169 All 0.9984 :INFO : Bounds 0.472D-01 0.200D+00 0.593D+01 0.472D-01 :DIRM : MEMORY 8/8 RESCALE 4.810 RED 0.999 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.472D-01 0.169D-01 :DIRP : |BROYD|= 0.175D-04 |PRATT|= 0.606D-04 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.243D-04 |PRATT|= 0.380D-03 ANGLE= 68.2 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518594 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513707 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193216 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.859 0.000 0.000 -151.859 partial forces :FOR003: 3.ATOM 15.192 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.859 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.859000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.192000000 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 = 0.34237E+00 :EFG001: EFG = 0.46060 *10**21 V / m**2 V20 TOT/SRF= 0.39889 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23030 0.00000 0.00000 -0.23030 0.00000 0.00000 0.00000 -0.23030 0.00000 0.00000 -0.23030 0.00000 0.00000 0.00000 0.46060 0.00000 0.00000 0.46060 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59934 *10**21 V / m**2 V20 TOT/SRF= -3.98315 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29967 0.00000 0.00000 2.29967 0.00000 0.00000 0.00000 2.29967 0.00000 0.00000 2.29967 0.00000 0.00000 0.00000 -4.59934 0.00000 0.00000 -4.59934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.687 0.000 0.000 -703.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.192 0.000 0.000 -15.192 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045330E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045330E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556467E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556467E-02 :DEN : DENSITY INTEGRALS = -5974.737097 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527651 -3.5527651 -3.5447824 -3.5447824 -3.5431951 :EIG00006: -3.5413851 -2.9731210 -2.9727533 -2.1772650 -2.1772125 :EIG00011: -2.1766728 -2.1765179 -2.1758069 -2.1758069 -2.1756751 :EIG00016: -2.1756751 -2.1747068 -2.1746693 -0.4962614 -0.3967043 :EIG00021: -0.0044510 0.0913940 0.1376682 0.1376682 0.1726318 :EIG00026: 0.2339102 0.2339102 0.2733527 0.2923522 0.3471014 :EIG00031: 0.3560213 0.3560213 0.3941298 0.4766722 0.5777830 :EIG00036: 0.5777830 0.6147308 0.7287785 0.7627526 0.8250504 :EIG00041: 0.8250504 0.8257640 0.9271950 1.0981417 1.1368528 :EIG00046: 1.1368528 1.1625310 1.2070930 1.2198587 1.2198587 :EIG00051: 1.3343297 1.3741211 1.5010336 1.5085792 1.5085792 :EIG00056: 1.6338810 1.6338810 1.6411252 1.7080531 1.7080531 :EIG00061: 1.7565417 1.7741420 1.8149222 1.9704492 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124084 0.178275 2.00000000 :BAN00025: 25 0.140158 0.206465 2.00000000 :BAN00026: 26 0.181200 0.244746 2.00000000 :BAN00027: 27 0.208156 0.249899 2.00000000 :BAN00028: 28 0.215726 0.296460 2.00000000 :BAN00029: 29 0.222325 0.315325 2.00000000 :BAN00030: 30 0.231351 0.347102 1.95305423 :BAN00031: 31 0.286162 0.365745 1.89504651 :BAN00032: 32 0.286224 0.369788 1.86381688 :BAN00033: 33 0.321776 0.459824 0.17712763 :BAN00034: 34 0.322539 0.484401 0.11095474 :BAN00035: 35 0.402634 0.577783 0.00000000 :BAN00036: 36 0.402670 0.577921 0.00000000 :BAN00037: 37 0.614731 0.793135 0.00000000 :BAN00038: 38 0.626970 0.816186 0.00000000 :BAN00039: 39 0.691112 0.862918 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153529 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1507 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.449914 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851797 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624396 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000003 :SUM : SUM OF EIGENVALUES = -94.529066109 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446226999 Ry :2S 001: 2S -59.372598632 Ry :2PP001: 2P* -51.074601825 Ry :2P 001: 2P -50.157196536 Ry :3S 001: 3S -6.040317618 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.814 0.000 0.000 551.814 :1S 002: 1S -860.281416301 Ry :2S 002: 2S -108.413479144 Ry :2PP002: 2P* -96.770075416 Ry :2P 002: 2P -94.082785309 Ry :3S 002: 3S -13.170243276 Ry :3PP002: 3P* -9.259192023 Ry :3P 002: 3P -8.890137020 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985098 0.000000 14883.124403 14889.109501 :RTO002: 2 39.161164 0.000000 34991.579445 35030.740609 :RTO003: 3 13.989829 0.000000 0.000000 13.989829 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509453 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527217 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510836 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191737 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518594 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513707 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193216 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006760 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002625 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001372 :DIS : CHARGE DISTANCE ( 0.0006760 for atom 1 spin 1) 0.0003585 :BIG check (qbig,qrms,qtot) 0.225D-03 0.301D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000638 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001607 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 89 :INFO : Reduction 0.9940 Expected 0.0169 Next 0.0166 All 0.9964 :INFO : Bounds 0.474D-01 0.200D+00 0.604D+01 0.474D-01 :DIRM : MEMORY 8/8 RESCALE 4.881 RED 0.994 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.474D-01 0.166D-01 :DIRP : |BROYD|= 0.147D-04 |PRATT|= 0.611D-04 ANGLE= 60.2 DEGREES :DIRB : |BROYD|= 0.244D-04 |PRATT|= 0.380D-03 ANGLE= 67.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548877 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518615 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513724 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193222 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.873 0.000 0.000 -151.873 partial forces :FOR003: 3.ATOM 15.192 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.873 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.192 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.873000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.192000000 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 = 0.34237E+00 :EFG001: EFG = 0.46055 *10**21 V / m**2 V20 TOT/SRF= 0.39885 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23028 0.00000 0.00000 -0.23028 0.00000 0.00000 0.00000 -0.23028 0.00000 0.00000 -0.23028 0.00000 0.00000 0.00000 0.46055 0.00000 0.00000 0.46055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59931 *10**21 V / m**2 V20 TOT/SRF= -3.98312 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29966 0.00000 0.00000 2.29966 0.00000 0.00000 0.00000 2.29966 0.00000 0.00000 2.29966 0.00000 0.00000 0.00000 -4.59931 0.00000 0.00000 -4.59931 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51509E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.687 0.000 0.000 -703.687 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.193 0.000 0.000 -15.193 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556467E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556467E-02 :DEN : DENSITY INTEGRALS = -5974.737192 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54226 -0.60378 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07621 0.54226 -0.46605 v5,v5c,v5x -1.37099 -0.60378 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527642 -3.5527642 -3.5447814 -3.5447814 -3.5431939 :EIG00006: -3.5413839 -2.9731216 -2.9727539 -2.1772644 -2.1772119 :EIG00011: -2.1766722 -2.1765173 -2.1758063 -2.1758063 -2.1756744 :EIG00016: -2.1756744 -2.1747062 -2.1746687 -0.4962616 -0.3967044 :EIG00021: -0.0044512 0.0913943 0.1376687 0.1376687 0.1726324 :EIG00026: 0.2339103 0.2339103 0.2733532 0.2923529 0.3471022 :EIG00031: 0.3560217 0.3560217 0.3941307 0.4766720 0.5777832 :EIG00036: 0.5777832 0.6147305 0.7287786 0.7627525 0.8250500 :EIG00041: 0.8250500 0.8257638 0.9271946 1.0981411 1.1368524 :EIG00046: 1.1368524 1.1625306 1.2070927 1.2198584 1.2198584 :EIG00051: 1.3343294 1.3741208 1.5010333 1.5085789 1.5085789 :EIG00056: 1.6338805 1.6338805 1.6411250 1.7080529 1.7080529 :EIG00061: 1.7565414 1.7741417 1.8149220 1.9704486 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124084 0.178275 2.00000000 :BAN00025: 25 0.140158 0.206465 2.00000000 :BAN00026: 26 0.181200 0.244746 2.00000000 :BAN00027: 27 0.208156 0.249900 2.00000000 :BAN00028: 28 0.215727 0.296461 2.00000000 :BAN00029: 29 0.222325 0.315325 2.00000000 :BAN00030: 30 0.231351 0.347103 1.95305485 :BAN00031: 31 0.286163 0.365746 1.89504468 :BAN00032: 32 0.286225 0.369788 1.86381632 :BAN00033: 33 0.321777 0.459825 0.17712839 :BAN00034: 34 0.322540 0.484401 0.11095575 :BAN00035: 35 0.402634 0.577783 0.00000000 :BAN00036: 36 0.402671 0.577921 0.00000000 :BAN00037: 37 0.614730 0.793135 0.00000000 :BAN00038: 38 0.626969 0.816186 0.00000000 :BAN00039: 39 0.691112 0.862918 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84052 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153520 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1455 4.3359 0.0000 1.3388 1.2490 1.2231 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1506 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.449994 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.624398 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529036991 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446225837 Ry :2S 001: 2S -59.372597316 Ry :2PP001: 2P* -51.074600524 Ry :2P 001: 2P -50.157195234 Ry :3S 001: 3S -6.040316532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.815 0.000 0.000 551.815 :1S 002: 1S -860.281414880 Ry :2S 002: 2S -108.413477933 Ry :2PP002: 2P* -96.770074166 Ry :2P 002: 2P -94.082784065 Ry :3S 002: 3S -13.170242588 Ry :3PP002: 3P* -9.259191343 Ry :3P 002: 3P -8.890136352 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985096 0.000000 14883.124437 14889.109534 :RTO002: 2 39.161154 0.000000 34991.579464 35030.740618 :RTO003: 3 13.989832 0.000000 0.000000 13.989832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509531 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548877 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518615 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513724 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193222 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006669 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002622 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001364 :DIS : CHARGE DISTANCE ( 0.0006669 for atom 1 spin 1) 0.0003551 :BIG check (qbig,qrms,qtot) 0.222D-03 0.298D-03 0.355D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000631 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001590 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.546D+01 :INFO : Number of Memory Steps 8 Skipping 90 :INFO : Reduction 0.9892 Expected 0.0166 Next 0.1462 All 0.9894 :INFO : Bounds 0.479D-01 0.200D+00 0.684D+00 0.479D-01 :DIRM : MEMORY 8/8 RESCALE 5.464 RED 0.989 PRED 0.017 NEXT 0.146 :INFO : DMIXM and Projections 0.479D-01 0.146D+00 :DIRP : |BROYD|= 0.910D-03 |PRATT|= 0.684D-04 ANGLE= 32.1 DEGREES :DIRB : |BROYD|= 0.317D-02 |PRATT|= 0.382D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547267 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513403 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193226 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.872 0.000 0.000 -151.872 partial forces :FOR003: 3.ATOM 15.193 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.872 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.193 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.872000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.193000000 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 = 0.34243E+00 :EFG001: EFG = 0.44925 *10**21 V / m**2 V20 TOT/SRF= 0.38906 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22463 0.00000 0.00000 -0.22463 0.00000 0.00000 0.00000 -0.22463 0.00000 0.00000 -0.22463 0.00000 0.00000 0.00000 0.44925 0.00000 0.00000 0.44925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59430 *10**21 V / m**2 V20 TOT/SRF= -3.97878 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29715 0.00000 0.00000 2.29715 0.00000 0.00000 0.00000 2.29715 0.00000 0.00000 2.29715 0.00000 0.00000 0.00000 -4.59430 0.00000 0.00000 -4.59430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.674 0.000 0.000 -702.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.280 0.000 0.000 -15.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045740E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045740E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557039E-02 :DEN : DENSITY INTEGRALS = -5974.741035 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60373 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07614 0.54216 -0.46603 v5,v5c,v5x -1.37092 -0.60373 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526848 -3.5526848 -3.5447075 -3.5447075 -3.5430395 :EIG00006: -3.5412306 -2.9731584 -2.9727908 -2.1772821 -2.1772296 :EIG00011: -2.1766902 -2.1765353 -2.1758256 -2.1758256 -2.1756938 :EIG00016: -2.1756938 -2.1747261 -2.1746886 -0.4962515 -0.3967041 :EIG00021: -0.0044476 0.0914339 0.1377441 0.1377441 0.1727006 :EIG00026: 0.2339572 0.2339572 0.2734368 0.2924650 0.3471684 :EIG00031: 0.3560984 0.3560984 0.3942016 0.4766634 0.5778150 :EIG00036: 0.5778150 0.6147307 0.7288103 0.7627782 0.8250405 :EIG00041: 0.8250405 0.8257819 0.9271939 1.0981044 1.1368519 :EIG00046: 1.1368519 1.1625263 1.2070748 1.2198536 1.2198536 :EIG00051: 1.3343234 1.3741290 1.5010271 1.5085649 1.5085649 :EIG00056: 1.6338702 1.6338702 1.6411644 1.7080748 1.7080748 :EIG00061: 1.7565440 1.7741687 1.8149280 1.9704178 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124115 0.178291 2.00000000 :BAN00025: 25 0.140200 0.206522 2.00000000 :BAN00026: 26 0.181241 0.244806 2.00000000 :BAN00027: 27 0.208191 0.249983 2.00000000 :BAN00028: 28 0.215812 0.296575 2.00000000 :BAN00029: 29 0.222394 0.315403 2.00000000 :BAN00030: 30 0.231371 0.347169 1.95307256 :BAN00031: 31 0.286261 0.365819 1.89508529 :BAN00032: 32 0.286317 0.369861 1.86372897 :BAN00033: 33 0.321894 0.459867 0.17708616 :BAN00034: 34 0.322656 0.484409 0.11102702 :BAN00035: 35 0.402712 0.577815 0.00000000 :BAN00036: 36 0.402748 0.577952 0.00000000 :BAN00037: 37 0.614731 0.793134 0.00000000 :BAN00038: 38 0.626962 0.816202 0.00000000 :BAN00039: 39 0.691133 0.862936 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152822 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2209 0.0303 2.1455 4.3359 0.0000 1.3386 1.2491 1.2232 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1500 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.474819 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852046 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.625510 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526908806 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.97998304 = 26.1268653477 sum_i Sigma_oo(i)*n(i)/2= 81.6231583203 *n/2= 81.6293092621 :EORB -0.683438408864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446132881 Ry :2S 001: 2S -59.372495090 Ry :2PP001: 2P* -51.074499510 Ry :2P 001: 2P -50.157094113 Ry :3S 001: 3S -6.040209376 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.274 0.000 0.000 551.274 :1S 002: 1S -860.281429804 Ry :2S 002: 2S -108.413492342 Ry :2PP002: 2P* -96.770088456 Ry :2P 002: 2P -94.082798366 Ry :3S 002: 3S -13.170261874 Ry :3PP002: 3P* -9.259210611 Ry :3P 002: 3P -8.890155699 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984636 0.000000 14883.125158 14889.109795 :RTO002: 2 39.161477 0.000000 34991.579238 35030.740714 :RTO003: 3 13.990014 0.000000 0.000000 13.990014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515899 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520141 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513329 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547267 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513403 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193226 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013583 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000186 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0013583 for atom 1 spin 1) 0.0004662 :BIG check (qbig,qrms,qtot) 0.453D-03 0.555D-03 0.466D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88465 DISTAN 0.0000331 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002879 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.570D+01 :INFO : Number of Memory Steps 8 Skipping 91 :INFO : Reduction 1.3327 Expected 0.1462 Next 0.1669 All 1.7812 :INFO : Bounds 0.269D-01 0.200D+00 0.599D+00 0.269D-01 :DIRM : MEMORY 8/8 RESCALE 5.695 RED 1.333 PRED 0.146 NEXT 0.167 :INFO : DMIXM and Projections 0.269D-01 0.167D+00 :DIRP : |BROYD|= 0.338D-03 |PRATT|= 0.210D-04 ANGLE= 83.5 DEGREES :DIRB : |BROYD|= 0.959D-03 |PRATT|= 0.382D-03 ANGLE= 62.8 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548530 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519366 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513022 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193347 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303047 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.400 0.000 0.000 -151.400 partial forces :FOR003: 3.ATOM 15.280 0.000 0.000 -15.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.400 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.400000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.280000000 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 = 0.34239E+00 :EFG001: EFG = 0.45496 *10**21 V / m**2 V20 TOT/SRF= 0.39400 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22748 0.00000 0.00000 -0.22748 0.00000 0.00000 0.00000 -0.22748 0.00000 0.00000 -0.22748 0.00000 0.00000 0.00000 0.45496 0.00000 0.00000 0.45496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59138 *10**21 V / m**2 V20 TOT/SRF= -3.97625 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29569 0.00000 0.00000 2.29569 0.00000 0.00000 0.00000 2.29569 0.00000 0.00000 2.29569 0.00000 0.00000 0.00000 -4.59138 0.00000 0.00000 -4.59138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51508E+00 :EFG003: EFG = -0.10751 *10**21 V / m**2 V20 TOT/SRF= -0.09311 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10751 0.00000 0.00000 -0.10751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.579 0.000 0.000 -703.579 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.181 0.000 0.000 -15.181 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407352E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407352E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556426E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556426E-02 :DEN : DENSITY INTEGRALS = -5974.738371 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54223 -0.60377 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07619 0.54223 -0.46604 v5,v5c,v5x -1.37097 -0.60377 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526935 -3.5526935 -3.5447161 -3.5447161 -3.5430668 :EIG00006: -3.5412578 -2.9731135 -2.9727458 -2.1773199 -2.1772674 :EIG00011: -2.1767280 -2.1765731 -2.1758642 -2.1758642 -2.1757324 :EIG00016: -2.1757324 -2.1747650 -2.1747275 -0.4962689 -0.3967179 :EIG00021: -0.0044477 0.0914181 0.1377207 0.1377207 0.1726833 :EIG00026: 0.2339387 0.2339387 0.2734234 0.2924408 0.3471573 :EIG00031: 0.3560812 0.3560812 0.3941921 0.4766660 0.5778084 :EIG00036: 0.5778084 0.6147252 0.7287981 0.7627764 0.8250481 :EIG00041: 0.8250481 0.8257744 0.9271980 1.0981325 1.1368540 :EIG00046: 1.1368540 1.1625379 1.2070828 1.2198560 1.2198560 :EIG00051: 1.3343280 1.3741186 1.5010281 1.5085727 1.5085727 :EIG00056: 1.6338790 1.6338790 1.6411396 1.7080709 1.7080709 :EIG00061: 1.7565496 1.7741548 1.8149351 1.9704411 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124101 0.178280 2.00000000 :BAN00025: 25 0.140186 0.206511 2.00000000 :BAN00026: 26 0.181226 0.244784 2.00000000 :BAN00027: 27 0.208177 0.249964 2.00000000 :BAN00028: 28 0.215792 0.296550 2.00000000 :BAN00029: 29 0.222375 0.315387 2.00000000 :BAN00030: 30 0.231359 0.347158 1.95307346 :BAN00031: 31 0.286239 0.365800 1.89506720 :BAN00032: 32 0.286297 0.369841 1.86375761 :BAN00033: 33 0.321870 0.459860 0.17708576 :BAN00034: 34 0.322632 0.484408 0.11101598 :BAN00035: 35 0.402702 0.577808 0.00000000 :BAN00036: 36 0.402739 0.577945 0.00000000 :BAN00037: 37 0.614725 0.793137 0.00000000 :BAN00038: 38 0.626972 0.816194 0.00000000 :BAN00039: 39 0.691134 0.862927 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84058 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152490 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3359 0.0000 1.3388 1.2504 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1496 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.558266 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852163 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.618148 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129433 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528001076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446109200 Ry :2S 001: 2S -59.372472003 Ry :2PP001: 2P* -51.074475529 Ry :2P 001: 2P -50.157070218 Ry :3S 001: 3S -6.040222286 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.688 0.000 0.000 551.688 :1S 002: 1S -860.281498999 Ry :2S 002: 2S -108.413553278 Ry :2PP002: 2P* -96.770150875 Ry :2P 002: 2P -94.082860587 Ry :3S 002: 3S -13.170302495 Ry :3PP002: 3P* -9.259250908 Ry :3P 002: 3P -8.890195558 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985103 0.000000 14883.124217 14889.109320 :RTO002: 2 39.162490 0.000000 34991.579710 35030.742200 :RTO003: 3 13.989801 0.000000 0.000000 13.989801 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516827 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514495 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193367 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548530 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519366 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513022 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193347 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001212 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000183 :DIS : CHARGE DISTANCE ( 0.0013024 for atom 1 spin 1) 0.0004806 :BIG check (qbig,qrms,qtot) 0.434D-03 0.534D-03 0.481D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88460 DISTAN 0.0000625 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002832 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.586D+01 :INFO : Number of Memory Steps 8 Skipping 92 :INFO : Reduction 1.5059 Expected 0.1669 Next 0.2981 All 0.9881 :INFO : Bounds 0.272D-01 0.200D+00 0.335D+00 0.272D-01 :DIRM : MEMORY 8/8 RESCALE 5.856 RED 1.506 PRED 0.167 NEXT 0.298 :INFO : DMIXM and Projections 0.272D-01 0.298D+00 :DIRP : |BROYD|= 0.831D-03 |PRATT|= 0.412D-04 ANGLE= 50.0 DEGREES :DIRB : |BROYD|= 0.278D-02 |PRATT|= 0.382D-03 ANGLE= 63.6 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518563 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513336 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193298 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302607 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.891 0.000 0.000 -151.891 partial forces :FOR003: 3.ATOM 15.181 0.000 0.000 -15.181 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.891 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.181 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.891000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.181000000 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 = 0.34235E+00 :EFG001: EFG = 0.46540 *10**21 V / m**2 V20 TOT/SRF= 0.40305 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23270 0.00000 0.00000 -0.23270 0.00000 0.00000 0.00000 -0.23270 0.00000 0.00000 -0.23270 0.00000 0.00000 0.00000 0.46540 0.00000 0.00000 0.46540 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59599 *10**21 V / m**2 V20 TOT/SRF= -3.98024 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29799 0.00000 0.00000 2.29799 0.00000 0.00000 0.00000 2.29799 0.00000 0.00000 2.29799 0.00000 0.00000 0.00000 -4.59599 0.00000 0.00000 -4.59599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51511E+00 :EFG003: EFG = -0.10743 *10**21 V / m**2 V20 TOT/SRF= -0.09304 -0.00515 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05372 0.00000 0.00000 0.05372 0.00000 0.00000 0.00000 0.05372 0.00000 0.00000 0.05372 0.00000 0.00000 0.00000 -0.10743 0.00000 0.00000 -0.10743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 704.141 0.000 0.000 -704.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.131 0.000 0.000 -15.131 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045730E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045730E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556050E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556050E-02 :DEN : DENSITY INTEGRALS = -5974.736473 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54229 -0.60379 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07624 0.54229 -0.46606 v5,v5c,v5x -1.37100 -0.60379 -0.76722 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00288 0.67838 -0.67550 v5,v5c,v5x 0.00288 0.67838 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5525 E(BOTTOM)= -3.585 E(TOP)= -3.520 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5527388 -3.5527388 -3.5447557 -3.5447557 -3.5431812 :EIG00006: -3.5413711 -2.9730948 -2.9727272 -2.1773000 -2.1772474 :EIG00011: -2.1767077 -2.1765528 -2.1758427 -2.1758427 -2.1757109 :EIG00016: -2.1757109 -2.1747429 -2.1747055 -0.4962731 -0.3967155 :EIG00021: -0.0044489 0.0913982 0.1376687 0.1376687 0.1726457 :EIG00026: 0.2339075 0.2339075 0.2733624 0.2923598 0.3471229 :EIG00031: 0.3560279 0.3560279 0.3941539 0.4766736 0.5777866 :EIG00036: 0.5777866 0.6147264 0.7287815 0.7627570 0.8250559 :EIG00041: 0.8250559 0.8257599 0.9271986 1.0981563 1.1368541 :EIG00046: 1.1368541 1.1625399 1.2070960 1.2198598 1.2198598 :EIG00051: 1.3343326 1.3741133 1.5010353 1.5085837 1.5085837 :EIG00056: 1.6338859 1.6338859 1.6411144 1.7080561 1.7080561 :EIG00061: 1.7565461 1.7741350 1.8149325 1.9704616 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124085 0.178271 2.00000000 :BAN00025: 25 0.140157 0.206472 2.00000000 :BAN00026: 26 0.181200 0.244744 2.00000000 :BAN00027: 27 0.208157 0.249912 2.00000000 :BAN00028: 28 0.215734 0.296469 2.00000000 :BAN00029: 29 0.222326 0.315331 2.00000000 :BAN00030: 30 0.231348 0.347124 1.95307499 :BAN00031: 31 0.286174 0.365749 1.89497357 :BAN00032: 32 0.286237 0.369791 1.86381950 :BAN00033: 33 0.321789 0.459831 0.17715783 :BAN00034: 34 0.322551 0.484404 0.11097411 :BAN00035: 35 0.402650 0.577787 0.00000000 :BAN00036: 36 0.402687 0.577924 0.00000000 :BAN00037: 37 0.614726 0.793138 0.00000000 :BAN00038: 38 0.626977 0.816185 0.00000000 :BAN00039: 39 0.691119 0.862916 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84053 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152962 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2209 0.0303 2.1455 4.3359 0.0000 1.3390 1.2502 1.2238 2.4079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1500 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.535671 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851988 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6079 0.1384 0.0581 0.2456 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.617259 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0178 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129413 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529215684 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446163974 Ry :2S 001: 2S -59.372536666 Ry :2PP001: 2P* -51.074538938 Ry :2P 001: 2P -50.157133739 Ry :3S 001: 3S -6.040292949 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.998 0.000 0.000 551.998 :1S 002: 1S -860.281476087 Ry :2S 002: 2S -108.413532170 Ry :2PP002: 2P* -96.770129620 Ry :2P 002: 2P -94.082839355 Ry :3S 002: 3S -13.170280713 Ry :3PP002: 3P* -9.259229193 Ry :3P 002: 3P -8.890173850 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985413 0.000000 14883.123572 14889.108986 :RTO002: 2 39.162159 0.000000 34991.579845 35030.742004 :RTO003: 3 13.989711 0.000000 0.000000 13.989711 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515418 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512745 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518563 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513336 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193298 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002385 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000746 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000731 :DIS : CHARGE DISTANCE ( 0.0002385 for atom 1 spin 1) 0.0001287 :BIG check (qbig,qrms,qtot) 0.795D-04 0.106D-03 0.129D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88471 DISTAN 0.0000344 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000692 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.577D+01 :INFO : Number of Memory Steps 8 Skipping 93 :INFO : Reduction 0.4259 Expected 0.2981 Next 0.2941 All 0.2499 :INFO : Bounds 0.544D-01 0.200D+00 0.340D+00 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 5.765 RED 0.426 PRED 0.298 NEXT 0.294 :INFO : DMIXM and Projections 0.544D-01 0.294D+00 :DIRP : |BROYD|= 0.472D-03 |PRATT|= 0.447D-04 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.191D-03 ANGLE= 93.4 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519350 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513526 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193182 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302667 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 152.143 0.000 0.000 -152.143 partial forces :FOR003: 3.ATOM 15.131 0.000 0.000 -15.131 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -152.143 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.131 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -152.143000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.131000000 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 = 0.34241E+00 :EFG001: EFG = 0.46055 *10**21 V / m**2 V20 TOT/SRF= 0.39885 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23028 0.00000 0.00000 -0.23028 0.00000 0.00000 0.00000 -0.23028 0.00000 0.00000 -0.23028 0.00000 0.00000 0.00000 0.46055 0.00000 0.00000 0.46055 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59637 *10**21 V / m**2 V20 TOT/SRF= -3.98057 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29818 0.00000 0.00000 2.29818 0.00000 0.00000 0.00000 2.29818 0.00000 0.00000 2.29818 0.00000 0.00000 0.00000 -4.59637 0.00000 0.00000 -4.59637 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10751 *10**21 V / m**2 V20 TOT/SRF= -0.09311 -0.00520 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10751 0.00000 0.00000 -0.10751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.971 0.000 0.000 -702.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.247 0.000 0.000 -15.247 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045609E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045609E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556705E-02 :DEN : DENSITY INTEGRALS = -5974.741042 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54220 -0.60372 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07616 0.54220 -0.46604 v5,v5c,v5x -1.37092 -0.60372 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526786 -3.5526786 -3.5447012 -3.5447012 -3.5430995 :EIG00006: -3.5412906 -2.9731478 -2.9727802 -2.1772776 -2.1772251 :EIG00011: -2.1766855 -2.1765306 -2.1758203 -2.1758203 -2.1756885 :EIG00016: -2.1756885 -2.1747205 -2.1746830 -0.4962551 -0.3967047 :EIG00021: -0.0044457 0.0914381 0.1377210 0.1377210 0.1727051 :EIG00026: 0.2339433 0.2339433 0.2734086 0.2924263 0.3471808 :EIG00031: 0.3560768 0.3560768 0.3942126 0.4766695 0.5778069 :EIG00036: 0.5778069 0.6147306 0.7288121 0.7627685 0.8250480 :EIG00041: 0.8250480 0.8257702 0.9271954 1.0981190 1.1368516 :EIG00046: 1.1368516 1.1625291 1.2070830 1.2198562 1.2198562 :EIG00051: 1.3343273 1.3741233 1.5010351 1.5085733 1.5085733 :EIG00056: 1.6338747 1.6338747 1.6411506 1.7080694 1.7080694 :EIG00061: 1.7565406 1.7741538 1.8149337 1.9704309 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124116 0.178287 2.00000000 :BAN00025: 25 0.140187 0.206508 2.00000000 :BAN00026: 26 0.181234 0.244788 2.00000000 :BAN00027: 27 0.208188 0.249974 2.00000000 :BAN00028: 28 0.215791 0.296538 2.00000000 :BAN00029: 29 0.222378 0.315377 2.00000000 :BAN00030: 30 0.231369 0.347182 1.95310487 :BAN00031: 31 0.286241 0.365798 1.89490482 :BAN00032: 32 0.286302 0.369840 1.86376036 :BAN00033: 33 0.321861 0.459859 0.17720051 :BAN00034: 34 0.322623 0.484413 0.11102945 :BAN00035: 35 0.402699 0.577807 0.00000000 :BAN00036: 36 0.402736 0.577944 0.00000000 :BAN00037: 37 0.614731 0.793136 0.00000000 :BAN00038: 38 0.626967 0.816202 0.00000000 :BAN00039: 39 0.691128 0.862931 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43155 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152505 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3358 0.0000 1.3389 1.2502 1.2238 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1496 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.543743 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852117 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4569 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.617742 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129431 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527117778 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446113181 Ry :2S 001: 2S -59.372486332 Ry :2PP001: 2P* -51.074489060 Ry :2P 001: 2P -50.157083818 Ry :3S 001: 3S -6.040224377 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.430 0.000 0.000 551.430 :1S 002: 1S -860.281428001 Ry :2S 002: 2S -108.413490501 Ry :2PP002: 2P* -96.770086735 Ry :2P 002: 2P -94.082796631 Ry :3S 002: 3S -13.170256691 Ry :3PP002: 3P* -9.259205423 Ry :3P 002: 3P -8.890150451 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985028 0.000000 14883.124298 14889.109326 :RTO002: 2 39.161850 0.000000 34991.579484 35030.741334 :RTO003: 3 13.989974 0.000000 0.000000 13.989974 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516975 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193594 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519350 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513526 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193182 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013179 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000402 :DIS : CHARGE DISTANCE ( 0.0013179 for atom 1 spin 1) 0.0004690 :BIG check (qbig,qrms,qtot) 0.439D-03 0.539D-03 0.469D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88470 DISTAN 0.0000476 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002756 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.598D+01 :INFO : Number of Memory Steps 8 Skipping 94 :INFO : Reduction 2.9817 Expected 0.2941 Next 0.0547 All 3.8790 :INFO : Bounds 0.272D-01 0.200D+00 0.183D+01 0.272D-01 :DIRM : MEMORY 8/8 RESCALE 5.979 RED 2.982 PRED 0.294 NEXT 0.055 :INFO : DMIXM and Projections 0.272D-01 0.547D-01 :DIRP : |BROYD|= 0.283D-03 |PRATT|= 0.321D-04 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.993D-03 |PRATT|= 0.371D-03 ANGLE= 106.4 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547860 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519480 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302610 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.541 0.000 0.000 -151.541 partial forces :FOR003: 3.ATOM 15.247 0.000 0.000 -15.247 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 -151.541 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.247 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 -151.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.247000000 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 = 0.34241E+00 :EFG001: EFG = 0.45596 *10**21 V / m**2 V20 TOT/SRF= 0.39488 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22798 0.00000 0.00000 -0.22798 0.00000 0.00000 0.00000 -0.22798 0.00000 0.00000 -0.22798 0.00000 0.00000 0.00000 0.45596 0.00000 0.00000 0.45596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59456 *10**21 V / m**2 V20 TOT/SRF= -3.97901 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29728 0.00000 0.00000 2.29728 0.00000 0.00000 0.00000 2.29728 0.00000 0.00000 2.29728 0.00000 0.00000 0.00000 -4.59456 0.00000 0.00000 -4.59456 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.006 0.000 0.000 -703.006 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.239 0.000 0.000 -15.239 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556725E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556725E-02 :DEN : DENSITY INTEGRALS = -5974.740610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54220 -0.60373 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07616 0.54220 -0.46603 v5,v5c,v5x -1.37093 -0.60373 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526797 -3.5526797 -3.5447023 -3.5447023 -3.5430701 :EIG00006: -3.5412612 -2.9731432 -2.9727756 -2.1772897 -2.1772372 :EIG00011: -2.1766977 -2.1765429 -2.1758331 -2.1758331 -2.1757012 :EIG00016: -2.1757012 -2.1747335 -2.1746960 -0.4962573 -0.3967078 :EIG00021: -0.0044462 0.0914340 0.1377295 0.1377295 0.1727016 :EIG00026: 0.2339474 0.2339474 0.2734228 0.2924439 0.3471754 :EIG00031: 0.3560863 0.3560863 0.3942084 0.4766672 0.5778108 :EIG00036: 0.5778108 0.6147293 0.7288096 0.7627741 0.8250462 :EIG00041: 0.8250462 0.8257746 0.9271959 1.0981180 1.1368523 :EIG00046: 1.1368523 1.1625308 1.2070807 1.2198555 1.2198555 :EIG00051: 1.3343265 1.3741236 1.5010315 1.5085711 1.5085711 :EIG00056: 1.6338745 1.6338745 1.6411524 1.7080720 1.7080720 :EIG00061: 1.7565440 1.7741584 1.8149333 1.9704297 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124114 0.178287 2.00000000 :BAN00025: 25 0.140192 0.206515 2.00000000 :BAN00026: 26 0.181235 0.244794 2.00000000 :BAN00027: 27 0.208187 0.249977 2.00000000 :BAN00028: 28 0.215800 0.296555 2.00000000 :BAN00029: 29 0.222385 0.315389 2.00000000 :BAN00030: 30 0.231368 0.347176 1.95309054 :BAN00031: 31 0.286249 0.365806 1.89498754 :BAN00032: 32 0.286309 0.369848 1.86374929 :BAN00033: 33 0.321876 0.459863 0.17714380 :BAN00034: 34 0.322638 0.484412 0.11102884 :BAN00035: 35 0.402707 0.577811 0.00000000 :BAN00036: 36 0.402743 0.577948 0.00000000 :BAN00037: 37 0.614729 0.793136 0.00000000 :BAN00038: 38 0.626967 0.816201 0.00000000 :BAN00039: 39 0.691132 0.862932 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152435 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3358 0.0000 1.3388 1.2503 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1495 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.553175 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852152 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.617990 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619367 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527154552 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446110819 Ry :2S 001: 2S -59.372478257 Ry :2PP001: 2P* -51.074481617 Ry :2P 001: 2P -50.157076319 Ry :3S 001: 3S -6.040215110 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.430 0.000 0.000 551.430 :1S 002: 1S -860.281446417 Ry :2S 002: 2S -108.413506878 Ry :2PP002: 2P* -96.770103414 Ry :2P 002: 2P -94.082813268 Ry :3S 002: 3S -13.170269899 Ry :3PP002: 3P* -9.259218553 Ry :3P 002: 3P -8.890163506 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984991 0.000000 14883.124475 14889.109467 :RTO002: 2 39.162039 0.000000 34991.579470 35030.741509 :RTO003: 3 13.989951 0.000000 0.000000 13.989951 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520343 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514381 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193669 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547860 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519480 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013258 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000908 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0013258 for atom 1 spin 1) 0.0004864 :BIG check (qbig,qrms,qtot) 0.442D-03 0.543D-03 0.486D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88466 DISTAN 0.0000571 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002813 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.618D+01 :INFO : Number of Memory Steps 8 Skipping 95 :INFO : Reduction 1.1129 Expected 0.0547 Next 0.0541 All 1.0222 :INFO : Bounds 0.266D-01 0.200D+00 0.185D+01 0.266D-01 :DIRM : MEMORY 8/8 RESCALE 6.185 RED 1.113 PRED 0.055 NEXT 0.054 :INFO : DMIXM and Projections 0.266D-01 0.541D-01 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.389D-04 ANGLE= 126.2 DEGREES :DIRB : |BROYD|= 0.365D-03 |PRATT|= 0.371D-03 ANGLE= 124.5 DEGREES MSEC1 MIXING SCHEME WITH 0.027 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519565 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513412 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193213 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302595 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.576 0.000 0.000 -151.576 partial forces :FOR003: 3.ATOM 15.239 0.000 0.000 -15.239 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.576 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.239 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.576000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.239000000 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 = 0.34242E+00 :EFG001: EFG = 0.45325 *10**21 V / m**2 V20 TOT/SRF= 0.39252 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22662 0.00000 0.00000 -0.22662 0.00000 0.00000 0.00000 -0.22662 0.00000 0.00000 -0.22662 0.00000 0.00000 0.00000 0.45325 0.00000 0.00000 0.45325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59503 *10**21 V / m**2 V20 TOT/SRF= -3.97941 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29751 0.00000 0.00000 2.29751 0.00000 0.00000 0.00000 2.29751 0.00000 0.00000 2.29751 0.00000 0.00000 0.00000 -4.59503 0.00000 0.00000 -4.59503 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.827 0.000 0.000 -702.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.257 0.000 0.000 -15.257 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045722E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045722E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556858E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556858E-02 :DEN : DENSITY INTEGRALS = -5974.741002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54218 -0.60373 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54218 -0.46603 v5,v5c,v5x -1.37092 -0.60373 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526813 -3.5526813 -3.5447039 -3.5447039 -3.5430592 :EIG00006: -3.5412502 -2.9731514 -2.9727838 -2.1772834 -2.1772309 :EIG00011: -2.1766915 -2.1765366 -2.1758267 -2.1758267 -2.1756948 :EIG00016: -2.1756948 -2.1747271 -2.1746896 -0.4962541 -0.3967053 :EIG00021: -0.0044463 0.0914348 0.1377353 0.1377353 0.1727018 :EIG00026: 0.2339516 0.2339516 0.2734279 0.2924517 0.3471735 :EIG00031: 0.3560909 0.3560909 0.3942063 0.4766663 0.5778127 :EIG00036: 0.5778127 0.6147303 0.7288105 0.7627756 0.8250442 :EIG00041: 0.8250442 0.8257773 0.9271954 1.0981124 1.1368520 :EIG00046: 1.1368520 1.1625290 1.2070789 1.2198550 1.2198550 :EIG00051: 1.3343254 1.3741259 1.5010305 1.5085692 1.5085692 :EIG00056: 1.6338727 1.6338727 1.6411575 1.7080730 1.7080730 :EIG00061: 1.7565438 1.7741623 1.8149313 1.9704250 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124115 0.178289 2.00000000 :BAN00025: 25 0.140195 0.206518 2.00000000 :BAN00026: 26 0.181238 0.244799 2.00000000 :BAN00027: 27 0.208189 0.249979 2.00000000 :BAN00028: 28 0.215805 0.296562 2.00000000 :BAN00029: 29 0.222390 0.315394 2.00000000 :BAN00030: 30 0.231370 0.347174 1.95308436 :BAN00031: 31 0.286254 0.365811 1.89502021 :BAN00032: 32 0.286312 0.369853 1.86374218 :BAN00033: 33 0.321883 0.459865 0.17712501 :BAN00034: 34 0.322645 0.484411 0.11102823 :BAN00035: 35 0.402709 0.577813 0.00000000 :BAN00036: 36 0.402745 0.577950 0.00000000 :BAN00037: 37 0.614730 0.793135 0.00000000 :BAN00038: 38 0.626965 0.816202 0.00000000 :BAN00039: 39 0.691132 0.862934 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152407 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3358 0.0000 1.3388 1.2503 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1495 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.557031 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852154 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.618043 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619378 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526944661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446119592 Ry :2S 001: 2S -59.372484942 Ry :2PP001: 2P* -51.074488725 Ry :2P 001: 2P -50.157083387 Ry :3S 001: 3S -6.040212933 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.343 0.000 0.000 551.343 :1S 002: 1S -860.281434423 Ry :2S 002: 2S -108.413496293 Ry :2PP002: 2P* -96.770092563 Ry :2P 002: 2P -94.082802453 Ry :3S 002: 3S -13.170263149 Ry :3PP002: 3P* -9.259211859 Ry :3P 002: 3P -8.890156893 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984937 0.000000 14883.124727 14889.109664 :RTO002: 2 39.161943 0.000000 34991.579349 35030.741292 :RTO003: 3 13.989992 0.000000 0.000000 13.989992 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520633 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515993 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514409 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193778 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519565 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513412 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193213 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013456 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000920 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000547 :DIS : CHARGE DISTANCE ( 0.0013456 for atom 1 spin 1) 0.0004974 :BIG check (qbig,qrms,qtot) 0.449D-03 0.551D-03 0.497D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88466 DISTAN 0.0000612 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002880 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.640D+01 :INFO : Number of Memory Steps 8 Skipping 96 :INFO : Reduction 1.0481 Expected 0.0541 Next 0.0533 All 1.0242 :INFO : Bounds 0.260D-01 0.200D+00 0.188D+01 0.260D-01 :DIRM : MEMORY 8/8 RESCALE 6.401 RED 1.048 PRED 0.054 NEXT 0.053 :INFO : DMIXM and Projections 0.260D-01 0.533D-01 :DIRP : |BROYD|= 0.448D-04 |PRATT|= 0.421D-04 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.115D-03 |PRATT|= 0.371D-03 ANGLE= 45.0 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547690 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519550 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193221 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302588 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.484 0.000 0.000 -151.484 partial forces :FOR003: 3.ATOM 15.257 0.000 0.000 -15.257 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.484 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.257 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.484000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.257000000 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 = 0.34242E+00 :EFG001: EFG = 0.45368 *10**21 V / m**2 V20 TOT/SRF= 0.39290 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22684 0.00000 0.00000 -0.22684 0.00000 0.00000 0.00000 -0.22684 0.00000 0.00000 -0.22684 0.00000 0.00000 0.00000 0.45368 0.00000 0.00000 0.45368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59459 *10**21 V / m**2 V20 TOT/SRF= -3.97903 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29729 0.00000 0.00000 2.29729 0.00000 0.00000 0.00000 2.29729 0.00000 0.00000 2.29729 0.00000 0.00000 0.00000 -4.59459 0.00000 0.00000 -4.59459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00521 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.851 0.000 0.000 -702.851 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.250 0.000 0.000 -15.250 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406964E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406964E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045764E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045764E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556815E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556815E-02 :DEN : DENSITY INTEGRALS = -5974.741073 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54219 -0.60373 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54219 -0.46603 v5,v5c,v5x -1.37093 -0.60373 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526787 -3.5526787 -3.5447013 -3.5447013 -3.5430578 :EIG00006: -3.5412489 -2.9731495 -2.9727819 -2.1772857 -2.1772331 :EIG00011: -2.1766937 -2.1765388 -2.1758290 -2.1758290 -2.1756972 :EIG00016: -2.1756972 -2.1747295 -2.1746920 -0.4962552 -0.3967063 :EIG00021: -0.0044461 0.0914351 0.1377352 0.1377352 0.1727030 :EIG00026: 0.2339512 0.2339512 0.2734287 0.2924522 0.3471755 :EIG00031: 0.3560914 0.3560914 0.3942085 0.4766664 0.5778131 :EIG00036: 0.5778131 0.6147299 0.7288108 0.7627760 0.8250447 :EIG00041: 0.8250447 0.8257767 0.9271957 1.0981138 1.1368520 :EIG00046: 1.1368520 1.1625297 1.2070791 1.2198551 1.2198551 :EIG00051: 1.3343257 1.3741250 1.5010307 1.5085697 1.5085697 :EIG00056: 1.6338731 1.6338731 1.6411563 1.7080731 1.7080731 :EIG00061: 1.7565441 1.7741612 1.8149323 1.9704263 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124115 0.178288 2.00000000 :BAN00025: 25 0.140195 0.206518 2.00000000 :BAN00026: 26 0.181238 0.244798 2.00000000 :BAN00027: 27 0.208189 0.249981 2.00000000 :BAN00028: 28 0.215805 0.296563 2.00000000 :BAN00029: 29 0.222390 0.315395 2.00000000 :BAN00030: 30 0.231369 0.347176 1.95308647 :BAN00031: 31 0.286255 0.365811 1.89501253 :BAN00032: 32 0.286313 0.369853 1.86374271 :BAN00033: 33 0.321884 0.459866 0.17712819 :BAN00034: 34 0.322646 0.484412 0.11103009 :BAN00035: 35 0.402711 0.577813 0.00000000 :BAN00036: 36 0.402747 0.577950 0.00000000 :BAN00037: 37 0.614730 0.793135 0.00000000 :BAN00038: 38 0.626966 0.816202 0.00000000 :BAN00039: 39 0.691133 0.862933 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3358 0.0000 1.3388 1.2503 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1495 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.556670 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852160 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6081 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.618062 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619377 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526952353 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446110238 Ry :2S 001: 2S -59.372476790 Ry :2PP001: 2P* -51.074480315 Ry :2P 001: 2P -50.157075001 Ry :3S 001: 3S -6.040210493 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.347 0.000 0.000 551.347 :1S 002: 1S -860.281437752 Ry :2S 002: 2S -108.413499267 Ry :2PP002: 2P* -96.770095590 Ry :2P 002: 2P -94.082805473 Ry :3S 002: 3S -13.170265577 Ry :3PP002: 3P* -9.259214271 Ry :3P 002: 3P -8.890159291 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984952 0.000000 14883.124633 14889.109585 :RTO002: 2 39.161988 0.000000 34991.579381 35030.741369 :RTO003: 3 13.989983 0.000000 0.000000 13.989983 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514463 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547690 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519550 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193221 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013334 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000984 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0013334 for atom 1 spin 1) 0.0004951 :BIG check (qbig,qrms,qtot) 0.444D-03 0.546D-03 0.495D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88465 DISTAN 0.0000606 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002845 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.664D+01 :INFO : Number of Memory Steps 8 Skipping 97 :INFO : Reduction 0.9892 Expected 0.0533 Next 0.0351 All 0.9881 :INFO : Bounds 0.263D-01 0.200D+00 0.285D+01 0.263D-01 :DIRM : MEMORY 8/8 RESCALE 6.643 RED 0.989 PRED 0.053 NEXT 0.035 :INFO : DMIXM and Projections 0.263D-01 0.351D-01 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.438D-04 ANGLE= 93.9 DEGREES :DIRB : |BROYD|= 0.417D-03 |PRATT|= 0.372D-03 ANGLE= 111.8 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519597 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513384 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302586 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.504 0.000 0.000 -151.504 partial forces :FOR003: 3.ATOM 15.250 0.000 0.000 -15.250 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 -151.504 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.250 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 -151.504000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.250000000 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 = 0.34242E+00 :EFG001: EFG = 0.45690 *10**21 V / m**2 V20 TOT/SRF= 0.39569 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22845 0.00000 0.00000 -0.22845 0.00000 0.00000 0.00000 -0.22845 0.00000 0.00000 -0.22845 0.00000 0.00000 0.00000 0.45690 0.00000 0.00000 0.45690 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59571 *10**21 V / m**2 V20 TOT/SRF= -3.98000 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29786 0.00000 0.00000 2.29786 0.00000 0.00000 0.00000 2.29786 0.00000 0.00000 2.29786 0.00000 0.00000 0.00000 -4.59571 0.00000 0.00000 -4.59571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.027 0.000 0.000 -703.027 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.258 0.000 0.000 -15.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406998E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406998E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556822E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556822E-02 :DEN : DENSITY INTEGRALS = -5974.740160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54218 -0.60372 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54218 -0.46603 v5,v5c,v5x -1.37092 -0.60372 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526775 -3.5526775 -3.5447002 -3.5447002 -3.5430733 :EIG00006: -3.5412644 -2.9731458 -2.9727782 -2.1772905 -2.1772380 :EIG00011: -2.1766986 -2.1765437 -2.1758334 -2.1758334 -2.1757016 :EIG00016: -2.1757016 -2.1747336 -2.1746962 -0.4962551 -0.3967066 :EIG00021: -0.0044464 0.0914378 0.1377320 0.1377320 0.1727068 :EIG00026: 0.2339493 0.2339493 0.2734220 0.2924444 0.3471792 :EIG00031: 0.3560876 0.3560876 0.3942120 0.4766671 0.5778101 :EIG00036: 0.5778101 0.6147303 0.7288120 0.7627732 0.8250457 :EIG00041: 0.8250457 0.8257758 0.9271947 1.0981141 1.1368526 :EIG00046: 1.1368526 1.1625294 1.2070796 1.2198551 1.2198551 :EIG00051: 1.3343259 1.3741255 1.5010312 1.5085695 1.5085695 :EIG00056: 1.6338739 1.6338739 1.6411568 1.7080732 1.7080732 :EIG00061: 1.7565432 1.7741613 1.8149327 1.9704260 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124117 0.178289 2.00000000 :BAN00025: 25 0.140193 0.206515 2.00000000 :BAN00026: 26 0.181238 0.244796 2.00000000 :BAN00027: 27 0.208189 0.249981 2.00000000 :BAN00028: 28 0.215802 0.296555 2.00000000 :BAN00029: 29 0.222388 0.315389 2.00000000 :BAN00030: 30 0.231370 0.347180 1.95309420 :BAN00031: 31 0.286251 0.365808 1.89497036 :BAN00032: 32 0.286311 0.369850 1.86374550 :BAN00033: 33 0.321877 0.459864 0.17715827 :BAN00034: 34 0.322639 0.484412 0.11103167 :BAN00035: 35 0.402707 0.577810 0.00000000 :BAN00036: 36 0.402743 0.577947 0.00000000 :BAN00037: 37 0.614730 0.793136 0.00000000 :BAN00038: 38 0.626965 0.816202 0.00000000 :BAN00039: 39 0.691131 0.862934 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2204 0.0303 2.1455 4.3358 0.0000 1.3388 1.2503 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1495 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.551561 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852156 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.617914 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129432 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527114764 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446134932 Ry :2S 001: 2S -59.372496952 Ry :2PP001: 2P* -51.074501336 Ry :2P 001: 2P -50.157095944 Ry :3S 001: 3S -6.040215373 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.481 0.000 0.000 551.481 :1S 002: 1S -860.281450249 Ry :2S 002: 2S -108.413510274 Ry :2PP002: 2P* -96.770106948 Ry :2P 002: 2P -94.082816785 Ry :3S 002: 3S -13.170270429 Ry :3PP002: 3P* -9.259219073 Ry :3P 002: 3P -8.890163976 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984927 0.000000 14883.124676 14889.109602 :RTO002: 2 39.161999 0.000000 34991.579464 35030.741463 :RTO003: 3 13.989959 0.000000 0.000000 13.989959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520430 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514423 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193731 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519597 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513384 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013721 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000926 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000493 :DIS : CHARGE DISTANCE ( 0.0013721 for atom 1 spin 1) 0.0005046 :BIG check (qbig,qrms,qtot) 0.457D-03 0.562D-03 0.505D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88471 DISTAN 0.0000605 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002900 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.692D+01 :INFO : Number of Memory Steps 8 Skipping 98 :INFO : Reduction 1.0087 Expected 0.0351 Next 0.0329 All 1.0189 :INFO : Bounds 0.258D-01 0.200D+00 0.304D+01 0.258D-01 :DIRM : MEMORY 8/8 RESCALE 6.917 RED 1.009 PRED 0.035 NEXT 0.033 :INFO : DMIXM and Projections 0.258D-01 0.329D-01 :DIRP : |BROYD|= 0.777D-04 |PRATT|= 0.447D-04 ANGLE= 112.9 DEGREES :DIRB : |BROYD|= 0.197D-03 |PRATT|= 0.372D-03 ANGLE= 137.4 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519639 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513382 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193214 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.546 0.000 0.000 -151.546 partial forces :FOR003: 3.ATOM 15.258 0.000 0.000 -15.258 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 -151.546 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.258 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 -151.546000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.258000000 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 = 0.34242E+00 :EFG001: EFG = 0.45752 *10**21 V / m**2 V20 TOT/SRF= 0.39623 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22876 0.00000 0.00000 -0.22876 0.00000 0.00000 0.00000 -0.22876 0.00000 0.00000 -0.22876 0.00000 0.00000 0.00000 0.45752 0.00000 0.00000 0.45752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59619 *10**21 V / m**2 V20 TOT/SRF= -3.98042 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29810 0.00000 0.00000 2.29810 0.00000 0.00000 0.00000 2.29810 0.00000 0.00000 2.29810 0.00000 0.00000 0.00000 -4.59619 0.00000 0.00000 -4.59619 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.095 0.000 0.000 -703.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.261 0.000 0.000 -15.261 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4407092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045660E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045660E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556832E-02 :DEN : DENSITY INTEGRALS = -5974.739809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54218 -0.60372 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54218 -0.46603 v5,v5c,v5x -1.37092 -0.60372 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526772 -3.5526772 -3.5446998 -3.5446998 -3.5430764 :EIG00006: -3.5412675 -2.9731449 -2.9727773 -2.1772923 -2.1772397 :EIG00011: -2.1767003 -2.1765454 -2.1758349 -2.1758349 -2.1757031 :EIG00016: -2.1757031 -2.1747351 -2.1746976 -0.4962551 -0.3967068 :EIG00021: -0.0044464 0.0914386 0.1377317 0.1377317 0.1727080 :EIG00026: 0.2339491 0.2339491 0.2734209 0.2924432 0.3471802 :EIG00031: 0.3560871 0.3560871 0.3942129 0.4766672 0.5778094 :EIG00036: 0.5778094 0.6147304 0.7288123 0.7627726 0.8250459 :EIG00041: 0.8250459 0.8257760 0.9271943 1.0981138 1.1368527 :EIG00046: 1.1368527 1.1625294 1.2070797 1.2198550 1.2198550 :EIG00051: 1.3343258 1.3741258 1.5010310 1.5085692 1.5085692 :EIG00056: 1.6338740 1.6338740 1.6411573 1.7080734 1.7080734 :EIG00061: 1.7565431 1.7741619 1.8149326 1.9704255 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124117 0.178289 2.00000000 :BAN00025: 25 0.140193 0.206515 2.00000000 :BAN00026: 26 0.181238 0.244796 2.00000000 :BAN00027: 27 0.208190 0.249981 2.00000000 :BAN00028: 28 0.215802 0.296554 2.00000000 :BAN00029: 29 0.222388 0.315388 2.00000000 :BAN00030: 30 0.231371 0.347181 1.95309576 :BAN00031: 31 0.286251 0.365808 1.89496200 :BAN00032: 32 0.286311 0.369850 1.86374547 :BAN00033: 33 0.321877 0.459863 0.17716453 :BAN00034: 34 0.322638 0.484412 0.11103223 :BAN00035: 35 0.402706 0.577809 0.00000000 :BAN00036: 36 0.402742 0.577947 0.00000000 :BAN00037: 37 0.614730 0.793136 0.00000000 :BAN00038: 38 0.626965 0.816203 0.00000000 :BAN00039: 39 0.691130 0.862934 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152421 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3358 0.0000 1.3388 1.2503 1.2239 2.4075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1495 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.550534 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852157 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.617856 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619373 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129431 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527152301 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446148380 Ry :2S 001: 2S -59.372506243 Ry :2PP001: 2P* -51.074511274 Ry :2P 001: 2P -50.157105824 Ry :3S 001: 3S -6.040216356 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.534 0.000 0.000 551.534 :1S 002: 1S -860.281454155 Ry :2S 002: 2S -108.413513779 Ry :2PP002: 2P* -96.770110553 Ry :2P 002: 2P -94.082820376 Ry :3S 002: 3S -13.170272110 Ry :3PP002: 3P* -9.259220740 Ry :3P 002: 3P -8.890165608 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984910 0.000000 14883.124758 14889.109668 :RTO002: 2 39.162007 0.000000 34991.579464 35030.741472 :RTO003: 3 13.989952 0.000000 0.000000 13.989952 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516138 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514434 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193730 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519639 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193214 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013945 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000935 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000489 :DIS : CHARGE DISTANCE ( 0.0013945 for atom 1 spin 1) 0.0005123 :BIG check (qbig,qrms,qtot) 0.465D-03 0.571D-03 0.512D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88473 DISTAN 0.0000618 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002941 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.723D+01 :INFO : Number of Memory Steps 8 Skipping 99 :INFO : Reduction 1.0177 Expected 0.0329 Next 0.0332 All 1.0142 :INFO : Bounds 0.255D-01 0.200D+00 0.301D+01 0.255D-01 :DIRM : MEMORY 8/8 RESCALE 7.225 RED 1.018 PRED 0.033 NEXT 0.033 :INFO : DMIXM and Projections 0.255D-01 0.332D-01 :DIRP : |BROYD|= 0.818D-04 |PRATT|= 0.470D-04 ANGLE= 46.9 DEGREES :DIRB : |BROYD|= 0.330D-03 |PRATT|= 0.372D-03 ANGLE= 23.1 DEGREES MSEC1 MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547713 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519567 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513373 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193203 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302592 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.561 0.000 0.000 -151.561 partial forces :FOR003: 3.ATOM 15.261 0.000 0.000 -15.261 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 -151.561 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.261 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 -151.561000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.261000000 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 = 0.34242E+00 :EFG001: EFG = 0.45913 *10**21 V / m**2 V20 TOT/SRF= 0.39762 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22956 0.00000 0.00000 -0.22956 0.00000 0.00000 0.00000 -0.22956 0.00000 0.00000 -0.22956 0.00000 0.00000 0.00000 0.45913 0.00000 0.00000 0.45913 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59571 *10**21 V / m**2 V20 TOT/SRF= -3.98000 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29785 0.00000 0.00000 2.29785 0.00000 0.00000 0.00000 2.29785 0.00000 0.00000 2.29785 0.00000 0.00000 0.00000 -4.59571 0.00000 0.00000 -4.59571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51506E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.033 0.000 0.000 -703.033 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.264 0.000 0.000 -15.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406816E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4406816E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045677E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045677E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556826E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556826E-02 :DEN : DENSITY INTEGRALS = -5974.739996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54218 -0.60372 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07615 0.54218 -0.46603 v5,v5c,v5x -1.37092 -0.60372 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526754 -3.5526754 -3.5446981 -3.5446981 -3.5430815 :EIG00006: -3.5412726 -2.9731444 -2.9727767 -2.1772929 -2.1772404 :EIG00011: -2.1767009 -2.1765460 -2.1758358 -2.1758358 -2.1757039 :EIG00016: -2.1757039 -2.1747360 -2.1746985 -0.4962547 -0.3967064 :EIG00021: -0.0044465 0.0914399 0.1377303 0.1377303 0.1727097 :EIG00026: 0.2339485 0.2339485 0.2734181 0.2924399 0.3471824 :EIG00031: 0.3560857 0.3560857 0.3942152 0.4766672 0.5778089 :EIG00036: 0.5778089 0.6147307 0.7288137 0.7627717 0.8250463 :EIG00041: 0.8250463 0.8257751 0.9271946 1.0981142 1.1368531 :EIG00046: 1.1368531 1.1625289 1.2070796 1.2198554 1.2198554 :EIG00051: 1.3343264 1.3741260 1.5010322 1.5085696 1.5085696 :EIG00056: 1.6338744 1.6338744 1.6411574 1.7080734 1.7080734 :EIG00061: 1.7565423 1.7741610 1.8149334 1.9704260 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124118 0.178289 2.00000000 :BAN00025: 25 0.140192 0.206513 2.00000000 :BAN00026: 26 0.181238 0.244795 2.00000000 :BAN00027: 27 0.208190 0.249981 2.00000000 :BAN00028: 28 0.215800 0.296551 2.00000000 :BAN00029: 29 0.222387 0.315386 2.00000000 :BAN00030: 30 0.231371 0.347183 1.95309995 :BAN00031: 31 0.286250 0.365807 1.89494152 :BAN00032: 32 0.286310 0.369848 1.86374672 :BAN00033: 33 0.321874 0.459863 0.17717833 :BAN00034: 34 0.322636 0.484412 0.11103348 :BAN00035: 35 0.402705 0.577809 0.00000000 :BAN00036: 36 0.402742 0.577946 0.00000000 :BAN00037: 37 0.614731 0.793136 0.00000000 :BAN00038: 38 0.626965 0.816203 0.00000000 :BAN00039: 39 0.691130 0.862935 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43156 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2205 0.0303 2.1455 4.3358 0.0000 1.3389 1.2502 1.2239 2.4075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1495 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.548446 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852153 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0598 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.617918 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619371 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129431 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527181371 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.446126366 Ry :2S 001: 2S -59.372495044 Ry :2PP001: 2P* -51.074498639 Ry :2P 001: 2P -50.157093317 Ry :3S 001: 3S -6.040216811 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.492 0.000 0.000 551.492 :1S 002: 1S -860.281457278 Ry :2S 002: 2S -108.413516254 Ry :2PP002: 2P* -96.770113147 Ry :2P 002: 2P -94.082822955 Ry :3S 002: 3S -13.170273027 Ry :3PP002: 3P* -9.259221639 Ry :3P 002: 3P -8.890166477 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984925 0.000000 14883.124498 14889.109423 :RTO002: 2 39.162000 0.000000 34991.579576 35030.741575 :RTO003: 3 13.989949 0.000000 0.000000 13.989949 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7520303 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1516235 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514397 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193714 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547713 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519567 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513373 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193203 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013603 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000902 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000485 :DIS : CHARGE DISTANCE ( 0.0013603 for atom 1 spin 1) 0.0004997 :BIG check (qbig,qrms,qtot) 0.453D-03 0.557D-03 0.500D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88473 DISTAN 0.0000588 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002865 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.707D+01 :INFO : Number of Memory Steps 8 Skipping 100 :INFO : Reduction 0.9632 Expected 0.0332 Next 0.1013 All 0.9739 :INFO : Bounds 0.261D-01 0.200D+00 0.987D+00 0.261D-01 :DIRM : MEMORY 8/8 RESCALE 7.071 RED 0.963 PRED 0.033 NEXT 0.101 :INFO : DMIXM and Projections 0.261D-01 0.101D+00 :DIRP : |BROYD|= 0.109D-02 |PRATT|= 0.450D-04 ANGLE= 46.2 DEGREES :DIRB : |BROYD|= 0.413D-02 |PRATT|= 0.372D-03 ANGLE= 34.7 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549843 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193079 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302594 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.541 0.000 0.000 -151.541 partial forces :FOR003: 3.ATOM 15.264 0.000 0.000 -15.264 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 -151.541 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.264 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 -151.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.264000000 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 = 0.34242E+00 :EFG001: EFG = 0.48443 *10**21 V / m**2 V20 TOT/SRF= 0.41953 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24222 0.00000 0.00000 -0.24222 0.00000 0.00000 0.00000 -0.24222 0.00000 0.00000 -0.24222 0.00000 0.00000 0.00000 0.48443 0.00000 0.00000 0.48443 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59312 *10**21 V / m**2 V20 TOT/SRF= -3.97776 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29656 0.00000 0.00000 2.29656 0.00000 0.00000 0.00000 2.29656 0.00000 0.00000 2.29656 0.00000 0.00000 0.00000 -4.59312 0.00000 0.00000 -4.59312 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51508E+00 :EFG003: EFG = -0.10746 *10**21 V / m**2 V20 TOT/SRF= -0.09306 -0.00518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10746 0.00000 0.00000 -0.10746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.854 0.000 0.000 -702.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.274 0.000 0.000 -15.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556539E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556539E-02 :DEN : DENSITY INTEGRALS = -5974.740920 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54221 -0.60369 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07617 0.54221 -0.46604 v5,v5c,v5x -1.37092 -0.60369 -0.76723 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67550 v5,v5c,v5x 0.00289 0.67839 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526576 -3.5526576 -3.5446801 -3.5446801 -3.5431856 :EIG00006: -3.5413769 -2.9731273 -2.9727597 -2.1772996 -2.1772471 :EIG00011: -2.1767074 -2.1765525 -2.1758439 -2.1758439 -2.1757120 :EIG00016: -2.1757120 -2.1747446 -2.1747071 -0.4962538 -0.3967033 :EIG00021: -0.0044464 0.0914552 0.1376965 0.1376965 0.1727281 :EIG00026: 0.2339306 0.2339306 0.2733656 0.2923733 0.3472104 :EIG00031: 0.3560526 0.3560526 0.3942433 0.4766713 0.5777956 :EIG00036: 0.5777956 0.6147336 0.7288278 0.7627543 0.8250562 :EIG00041: 0.8250562 0.8257577 0.9271979 1.0981293 1.1368569 :EIG00046: 1.1368569 1.1625258 1.2070855 1.2198608 1.2198608 :EIG00051: 1.3343351 1.3741253 1.5010485 1.5085784 1.5085784 :EIG00056: 1.6338821 1.6338821 1.6411482 1.7080696 1.7080696 :EIG00061: 1.7565314 1.7741423 1.8149443 1.9704403 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124127 0.178290 2.00000000 :BAN00025: 25 0.140174 0.206486 2.00000000 :BAN00026: 26 0.181233 0.244771 2.00000000 :BAN00027: 27 0.208191 0.249975 2.00000000 :BAN00028: 28 0.215769 0.296490 2.00000000 :BAN00029: 29 0.222362 0.315340 2.00000000 :BAN00030: 30 0.231373 0.347211 1.95316564 :BAN00031: 31 0.286218 0.365776 1.89460591 :BAN00032: 32 0.286289 0.369819 1.86378186 :BAN00033: 33 0.321821 0.459848 0.17740249 :BAN00034: 34 0.322583 0.484416 0.11104410 :BAN00035: 35 0.402684 0.577796 0.00000000 :BAN00036: 36 0.402720 0.577933 0.00000000 :BAN00037: 37 0.614734 0.793139 0.00000000 :BAN00038: 38 0.626968 0.816210 0.00000000 :BAN00039: 39 0.691123 0.862937 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84059 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152662 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4814 6.2207 0.0303 2.1455 4.3358 0.0000 1.3391 1.2498 1.2237 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4152 0.1351 6.1498 0.2688 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.510745 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852075 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1760 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6080 0.1384 0.0581 0.2456 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.618041 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129420 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527892828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.968958577 = 26.1254250152 sum_i Sigma_oo(i)*n(i)/2= 81.6141498296 *n/2= 81.6158580859 :EORB -0.683081688586 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445925931 Ry :2S 001: 2S -59.372401902 Ry :2PP001: 2P* -51.074391298 Ry :2P 001: 2P -50.156987240 Ry :3S 001: 3S -6.040238802 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.348 0.000 0.000 551.348 :1S 002: 1S -860.281494388 Ry :2S 002: 2S -108.413546234 Ry :2PP002: 2P* -96.770144565 Ry :2P 002: 2P -94.082854186 Ry :3S 002: 3S -13.170282000 Ry :3PP002: 3P* -9.259230401 Ry :3P 002: 3P -8.890174829 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985191 0.000000 14883.121478 14889.106669 :RTO002: 2 39.161914 0.000000 34991.580806 35030.742720 :RTO003: 3 13.989856 0.000000 0.000000 13.989856 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518176 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518539 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513616 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193255 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549843 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193079 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010427 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000540 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000216 :DIS : CHARGE DISTANCE ( 0.0010427 for atom 1 spin 1) 0.0003728 :BIG check (qbig,qrms,qtot) 0.348D-03 0.426D-03 0.373D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88485 DISTAN 0.0000324 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002194 :REDuction and DMIX in Broyd: 1.0991 0.2000 :INFO : Dynamic rescale 0.719D+01 :INFO : Number of Memory Steps 8 Skipping 101 :INFO : Reduction 0.6674 Expected 0.1013 Next 0.1966 All 0.7629 :INFO : Bounds 0.343D-01 0.200D+00 0.509D+00 0.343D-01 :DIRM : MEMORY 8/8 RESCALE 7.195 RED 0.667 PRED 0.101 NEXT 0.197 :INFO : DMIXM and Projections 0.343D-01 0.197D+00 :DIRP : |BROYD|= 0.341D-03 |PRATT|= 0.331D-04 ANGLE= 96.3 DEGREES :DIRB : |BROYD|= 0.811D-03 |PRATT|= 0.372D-03 ANGLE= 50.3 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550805 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518341 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193160 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302647 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.506 0.000 0.000 -151.506 partial forces :FOR003: 3.ATOM 15.274 0.000 0.000 -15.274 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 -151.506 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.274 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 -151.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.274000000 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 = 0.34240E+00 :EFG001: EFG = 0.48266 *10**21 V / m**2 V20 TOT/SRF= 0.41800 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24133 0.00000 0.00000 -0.24133 0.00000 0.00000 0.00000 -0.24133 0.00000 0.00000 -0.24133 0.00000 0.00000 0.00000 0.48266 0.00000 0.00000 0.48266 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.59010 *10**21 V / m**2 V20 TOT/SRF= -3.97514 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29505 0.00000 0.00000 2.29505 0.00000 0.00000 0.00000 2.29505 0.00000 0.00000 2.29505 0.00000 0.00000 0.00000 -4.59010 0.00000 0.00000 -4.59010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10743 *10**21 V / m**2 V20 TOT/SRF= -0.09303 -0.00516 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05371 0.00000 0.00000 0.05371 0.00000 0.00000 0.00000 0.05371 0.00000 0.00000 0.05371 0.00000 0.00000 0.00000 -0.10743 0.00000 0.00000 -0.10743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.244 0.000 0.000 -703.244 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.217 0.000 0.000 -15.217 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556276E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556276E-02 :DEN : DENSITY INTEGRALS = -5974.739595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54225 -0.60373 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07620 0.54225 -0.46605 v5,v5c,v5x -1.37096 -0.60373 -0.76723 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00289 0.67840 -0.67550 v5,v5c,v5x 0.00289 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526778 -3.5526778 -3.5447003 -3.5447003 -3.5431873 :EIG00006: -3.5413786 -2.9731023 -2.9727346 -2.1773186 -2.1772661 :EIG00011: -2.1767264 -2.1765715 -2.1758639 -2.1758639 -2.1757321 :EIG00016: -2.1757321 -2.1747650 -2.1747275 -0.4962629 -0.3967100 :EIG00021: -0.0044475 0.0914371 0.1376847 0.1376847 0.1727039 :EIG00026: 0.2339212 0.2339212 0.2733624 0.2923653 0.3471863 :EIG00031: 0.3560440 0.3560440 0.3942204 0.4766711 0.5777932 :EIG00036: 0.5777932 0.6147310 0.7288156 0.7627562 0.8250584 :EIG00041: 0.8250584 0.8257572 0.9272012 1.0981446 1.1368589 :EIG00046: 1.1368589 1.1625322 1.2070889 1.2198624 1.2198624 :EIG00051: 1.3343377 1.3741215 1.5010470 1.5085816 1.5085816 :EIG00056: 1.6338870 1.6338870 1.6411352 1.7080674 1.7080674 :EIG00061: 1.7565365 1.7741378 1.8149454 1.9704530 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124113 0.178283 2.00000000 :BAN00025: 25 0.140167 0.206480 2.00000000 :BAN00026: 26 0.181222 0.244760 2.00000000 :BAN00027: 27 0.208179 0.249955 2.00000000 :BAN00028: 28 0.215756 0.296480 2.00000000 :BAN00029: 29 0.222349 0.315335 2.00000000 :BAN00030: 30 0.231364 0.347187 1.95314321 :BAN00031: 31 0.286203 0.365767 1.89469900 :BAN00032: 32 0.286272 0.369809 1.86379535 :BAN00033: 33 0.321809 0.459843 0.17733753 :BAN00034: 34 0.322571 0.484411 0.11102491 :BAN00035: 35 0.402676 0.577793 0.00000000 :BAN00036: 36 0.402712 0.577931 0.00000000 :BAN00037: 37 0.614731 0.793141 0.00000000 :BAN00038: 38 0.626973 0.816204 0.00000000 :BAN00039: 39 0.691125 0.862931 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84057 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2222 0.0303 2.1454 4.3358 0.0000 1.3399 1.2485 1.2229 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1350 6.1512 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.403492 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851567 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5258 9.9617 -2.1761 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1248 1.6075 0.1383 0.0581 0.2454 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.621445 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1202 0.3114 0.1608 0.0645 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129548 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.530110567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445899028 Ry :2S 001: 2S -59.372384548 Ry :2PP001: 2P* -51.074372171 Ry :2P 001: 2P -50.156968274 Ry :3S 001: 3S -6.040251890 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.488 0.000 0.000 551.488 :1S 002: 1S -860.281527459 Ry :2S 002: 2S -108.413575057 Ry :2PP002: 2P* -96.770174067 Ry :2P 002: 2P -94.082883596 Ry :3S 002: 3S -13.170302933 Ry :3PP002: 3P* -9.259251167 Ry :3P 002: 3P -8.890195414 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984766 0.000000 14883.120913 14889.105679 :RTO002: 2 39.159681 0.000000 34991.580938 35030.740619 :RTO003: 3 13.989690 0.000000 0.000000 13.989690 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506619 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1531814 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508537 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190836 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550805 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518341 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193160 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0013067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004461 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002145 :DIS : CHARGE DISTANCE ( 0.0013067 for atom 1 spin 1) 0.0006558 :BIG check (qbig,qrms,qtot) 0.436D-03 0.570D-03 0.656D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88480 DISTAN 0.0001236 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0003227 :REDuction and DMIX in Broyd: 1.0987 0.2000 :INFO : Dynamic rescale 0.740D+01 :INFO : Number of Memory Steps 8 Skipping 102 :INFO : Reduction 2.8881 Expected 0.1966 Next 0.2619 All 1.5057 :INFO : Bounds 0.228D-01 0.200D+00 0.382D+00 0.228D-01 :DIRM : MEMORY 8/8 RESCALE 7.402 RED 2.888 PRED 0.197 NEXT 0.262 :INFO : DMIXM and Projections 0.228D-01 0.262D+00 :DIRP : |BROYD|= 0.173D-02 |PRATT|= 0.862D-04 ANGLE= 103.8 DEGREES :DIRB : |BROYD|= 0.663D-02 |PRATT|= 0.372D-03 ANGLE= 66.1 DEGREES MSEC1 MIXING SCHEME WITH 0.023 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7554179 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517111 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512805 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192995 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304086 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.756 0.000 0.000 -151.756 partial forces :FOR003: 3.ATOM 15.217 0.000 0.000 -15.217 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.756 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.217 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.756000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.217000000 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 = 0.34244E+00 :EFG001: EFG = 0.50136 *10**21 V / m**2 V20 TOT/SRF= 0.43419 -0.01012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25068 0.00000 0.00000 -0.25068 0.00000 0.00000 0.00000 -0.25068 0.00000 0.00000 -0.25068 0.00000 0.00000 0.00000 0.50136 0.00000 0.00000 0.50136 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.57577 *10**21 V / m**2 V20 TOT/SRF= -3.96274 0.00469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28789 0.00000 0.00000 2.28789 0.00000 0.00000 0.00000 2.28789 0.00000 0.00000 2.28789 0.00000 0.00000 0.00000 -4.57577 0.00000 0.00000 -4.57577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51510E+00 :EFG003: EFG = -0.10730 *10**21 V / m**2 V20 TOT/SRF= -0.09293 -0.00510 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05365 0.00000 0.00000 0.05365 0.00000 0.00000 0.00000 0.05365 0.00000 0.00000 0.05365 0.00000 0.00000 0.00000 -0.10730 0.00000 0.00000 -0.10730 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.428 0.000 0.000 -701.428 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.282 0.000 0.000 -15.282 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398568E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398568E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046645E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046645E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556332E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556332E-02 :DEN : DENSITY INTEGRALS = -5974.746758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54223 -0.60368 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07619 0.54223 -0.46605 v5,v5c,v5x -1.37096 -0.60368 -0.76727 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00291 0.67844 -0.67553 v5,v5c,v5x 0.00291 0.67844 -0.67553 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526283 -3.5526283 -3.5446504 -3.5446504 -3.5431979 :EIG00006: -3.5413891 -2.9731072 -2.9727395 -2.1773258 -2.1772733 :EIG00011: -2.1767334 -2.1765785 -2.1758776 -2.1758776 -2.1757458 :EIG00016: -2.1757458 -2.1747810 -2.1747435 -0.4962530 -0.3967008 :EIG00021: -0.0044477 0.0914638 0.1376864 0.1376864 0.1727410 :EIG00026: 0.2339280 0.2339280 0.2733507 0.2923539 0.3472323 :EIG00031: 0.3560482 0.3560482 0.3942712 0.4766658 0.5778012 :EIG00036: 0.5778012 0.6147356 0.7288476 0.7627547 0.8250609 :EIG00041: 0.8250609 0.8257479 0.9272107 1.0981425 1.1368651 :EIG00046: 1.1368651 1.1625216 1.2070818 1.2198686 1.2198686 :EIG00051: 1.3343478 1.3741291 1.5010655 1.5085842 1.5085842 :EIG00056: 1.6338905 1.6338905 1.6411461 1.7080743 1.7080743 :EIG00061: 1.7565240 1.7741291 1.8149605 1.9704556 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124132 0.178293 2.00000000 :BAN00025: 25 0.140170 0.206477 2.00000000 :BAN00026: 26 0.181234 0.244767 2.00000000 :BAN00027: 27 0.208194 0.249979 2.00000000 :BAN00028: 28 0.215762 0.296475 2.00000000 :BAN00029: 29 0.222358 0.315328 2.00000000 :BAN00030: 30 0.231374 0.347233 1.95320365 :BAN00031: 31 0.286216 0.365772 1.89445927 :BAN00032: 32 0.286291 0.369815 1.86378478 :BAN00033: 33 0.321811 0.459848 0.17749197 :BAN00034: 34 0.322573 0.484416 0.11106033 :BAN00035: 35 0.402693 0.577801 0.00000000 :BAN00036: 36 0.402729 0.577939 0.00000000 :BAN00037: 37 0.614736 0.793146 0.00000000 :BAN00038: 38 0.626972 0.816220 0.00000000 :BAN00039: 39 0.691133 0.862944 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84060 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153931 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2221 0.0303 2.1454 4.3358 0.0000 1.3400 1.2483 1.2228 2.4111 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5065 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1350 6.1512 0.2687 0.0243 0.1888 :VZZ001: EFG INSIDE SPHERE 1 = 0.385924 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851573 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4564 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1248 1.6075 0.1383 0.0581 0.2454 0.0101 0.2678 :VZZ002: EFG INSIDE SPHERE 2 = -4.623448 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619096 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1608 0.0645 0.1868 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129562 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.529725154 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445357922 Ry :2S 001: 2S -59.372074885 Ry :2PP001: 2P* -51.074031145 Ry :2P 001: 2P -50.156630042 Ry :3S 001: 3S -6.040219077 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.253 0.000 0.000 550.253 :1S 002: 1S -860.281564487 Ry :2S 002: 2S -108.413602560 Ry :2PP002: 2P* -96.770203048 Ry :2P 002: 2P -94.082912380 Ry :3S 002: 3S -13.170316384 Ry :3PP002: 3P* -9.259264368 Ry :3P 002: 3P -8.890208318 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.985022 0.000000 14883.115683 14889.100705 :RTO002: 2 39.159624 0.000000 34991.582782 35030.742406 :RTO003: 3 13.989720 0.000000 0.000000 13.989720 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1531230 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508600 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6190963 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7554179 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517111 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512805 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192995 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004341 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001853 :DIS : CHARGE DISTANCE ( 0.0010263 for atom 1 spin 1) 0.0005485 :BIG check (qbig,qrms,qtot) 0.342D-03 0.461D-03 0.549D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88470 DISTAN 0.0001599 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0002706 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.672D+01 :INFO : Number of Memory Steps 8 Skipping 103 :INFO : Reduction 1.0902 Expected 0.2619 Next 0.2341 All 0.8640 :INFO : Bounds 0.263D-01 0.200D+00 0.427D+00 0.263D-01 :DIRM : MEMORY 8/8 RESCALE 6.718 RED 1.090 PRED 0.262 NEXT 0.234 :INFO : DMIXM and Projections 0.263D-01 0.234D+00 :DIRP : |BROYD|= 0.653D-03 |PRATT|= 0.117D-03 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.203D-02 |PRATT|= 0.370D-03 ANGLE= 53.4 DEGREES MSEC1 MIXING SCHEME WITH 0.026 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7553100 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517599 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512879 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192973 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304073 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.175 0.000 0.000 -151.175 partial forces :FOR003: 3.ATOM 15.282 0.000 0.000 -15.282 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.175 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.282 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.175000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.282000000 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 = 0.34248E+00 :EFG001: EFG = 0.48862 *10**21 V / m**2 V20 TOT/SRF= 0.42316 -0.01014 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24431 0.00000 0.00000 -0.24431 0.00000 0.00000 0.00000 -0.24431 0.00000 0.00000 -0.24431 0.00000 0.00000 0.00000 0.48862 0.00000 0.00000 0.48862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14778E+00 :EFG002: EFG = -4.57313 *10**21 V / m**2 V20 TOT/SRF= -3.96045 0.00472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28656 0.00000 0.00000 2.28656 0.00000 0.00000 0.00000 2.28656 0.00000 0.00000 2.28656 0.00000 0.00000 0.00000 -4.57313 0.00000 0.00000 -4.57313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51507E+00 :EFG003: EFG = -0.10736 *10**21 V / m**2 V20 TOT/SRF= -0.09298 -0.00513 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05368 0.00000 0.00000 0.05368 0.00000 0.00000 0.00000 0.05368 0.00000 0.00000 0.05368 0.00000 0.00000 0.00000 -0.10736 0.00000 0.00000 -0.10736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.460 0.000 0.000 -700.460 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.352 0.000 0.000 -15.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556878E-02 :DEN : DENSITY INTEGRALS = -5974.751075 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54217 -0.60366 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07614 0.54217 -0.46603 v5,v5c,v5x -1.37092 -0.60366 -0.76726 :VZERY:v0,v0c,v0x -0.68829 0.00000 -0.68829 v5,v5c,v5x -0.68829 0.00000 -0.68829 :VZERX:v0,v0c,v0x 0.00291 0.67843 -0.67552 v5,v5c,v5x 0.00291 0.67843 -0.67552 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526019 -3.5526019 -3.5446239 -3.5446239 -3.5431013 :EIG00006: -3.5412924 -2.9731448 -2.9727771 -2.1773067 -2.1772542 :EIG00011: -2.1767145 -2.1765596 -2.1758598 -2.1758598 -2.1757279 :EIG00016: -2.1757279 -2.1747636 -2.1747261 -0.4962418 -0.3966938 :EIG00021: -0.0044475 0.0914773 0.1377292 0.1377292 0.1727624 :EIG00026: 0.2339561 0.2339561 0.2733977 0.2924185 0.3472495 :EIG00031: 0.3560895 0.3560895 0.3942901 0.4766595 0.5778208 :EIG00036: 0.5778208 0.6147372 0.7288610 0.7627691 0.8250505 :EIG00041: 0.8250505 0.8257601 0.9272099 1.0981149 1.1368629 :EIG00046: 1.1368629 1.1625135 1.2070702 1.2198654 1.2198654 :EIG00051: 1.3343433 1.3741370 1.5010606 1.5085744 1.5085744 :EIG00056: 1.6338810 1.6338810 1.6411705 1.7080833 1.7080833 :EIG00061: 1.7565235 1.7741461 1.8149573 1.9704331 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124144 0.178303 2.00000000 :BAN00025: 25 0.140195 0.206507 2.00000000 :BAN00026: 26 0.181255 0.244802 2.00000000 :BAN00027: 27 0.208211 0.250015 2.00000000 :BAN00028: 28 0.215806 0.296540 2.00000000 :BAN00029: 29 0.222394 0.315372 2.00000000 :BAN00030: 30 0.231384 0.347250 1.95318947 :BAN00031: 31 0.286266 0.365812 1.89457799 :BAN00032: 32 0.286334 0.369855 1.86373656 :BAN00033: 33 0.321874 0.459869 0.17741056 :BAN00034: 34 0.322636 0.484419 0.11108542 :BAN00035: 35 0.402730 0.577821 0.00000000 :BAN00036: 36 0.402765 0.577958 0.00000000 :BAN00037: 37 0.614737 0.793144 0.00000000 :BAN00038: 38 0.626965 0.816228 0.00000000 :BAN00039: 39 0.691143 0.862953 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84063 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153591 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2218 0.0303 2.1454 4.3358 0.0000 1.3398 1.2484 1.2229 2.4106 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1350 6.1508 0.2687 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.408038 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851666 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4566 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1383 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.624251 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1609 0.0646 0.1869 0.0124 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129580 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.528182536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445267734 Ry :2S 001: 2S -59.372005000 Ry :2PP001: 2P* -51.073958634 Ry :2P 001: 2P -50.156557764 Ry :3S 001: 3S -6.040168880 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.714 0.000 0.000 549.714 :1S 002: 1S -860.281518977 Ry :2S 002: 2S -108.413562738 Ry :2PP002: 2P* -96.770161995 Ry :2P 002: 2P -94.082871487 Ry :3S 002: 3S -13.170296811 Ry :3PP002: 3P* -9.259245016 Ry :3P 002: 3P -8.890189372 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984795 0.000000 14883.116040 14889.100836 :RTO002: 2 39.159421 0.000000 34991.582407 35030.741827 :RTO003: 3 13.989914 0.000000 0.000000 13.989914 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527837 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509525 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7553100 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517599 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512879 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192973 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007476 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003381 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001113 :DIS : CHARGE DISTANCE ( 0.0007476 for atom 1 spin 1) 0.0003990 :BIG check (qbig,qrms,qtot) 0.249D-03 0.338D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88459 DISTAN 0.0001345 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001909 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.610D+01 :INFO : Number of Memory Steps 8 Skipping 104 :INFO : Reduction 0.7760 Expected 0.2341 Next 0.2818 All 0.7179 :INFO : Bounds 0.367D-01 0.200D+00 0.355D+00 0.367D-01 :DIRM : MEMORY 8/8 RESCALE 6.105 RED 0.776 PRED 0.234 NEXT 0.282 :INFO : DMIXM and Projections 0.367D-01 0.282D+00 :DIRP : |BROYD|= 0.525D-03 |PRATT|= 0.125D-03 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.133D-02 |PRATT|= 0.367D-03 ANGLE= 59.4 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7551452 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518197 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513142 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192935 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303998 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.746 0.000 0.000 -150.746 partial forces :FOR003: 3.ATOM 15.352 0.000 0.000 -15.352 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 -150.746 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.352 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 -150.746000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.352000000 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 = 0.34251E+00 :EFG001: EFG = 0.48069 *10**21 V / m**2 V20 TOT/SRF= 0.41629 -0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.24034 0.00000 0.00000 -0.24034 0.00000 0.00000 0.00000 -0.24034 0.00000 0.00000 -0.24034 0.00000 0.00000 0.00000 0.48069 0.00000 0.00000 0.48069 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.57489 *10**21 V / m**2 V20 TOT/SRF= -3.96197 0.00473 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28745 0.00000 0.00000 2.28745 0.00000 0.00000 0.00000 2.28745 0.00000 0.00000 2.28745 0.00000 0.00000 0.00000 -4.57489 0.00000 0.00000 -4.57489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10743 *10**21 V / m**2 V20 TOT/SRF= -0.09304 -0.00517 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05372 0.00000 0.00000 0.05372 0.00000 0.00000 0.00000 0.05372 0.00000 0.00000 0.05372 0.00000 0.00000 0.00000 -0.10743 0.00000 0.00000 -0.10743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 699.959 0.000 0.000 -699.959 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.428 0.000 0.000 -15.428 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046550E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046550E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557421E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557421E-02 :DEN : DENSITY INTEGRALS = -5974.754458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54210 -0.46601 v5,v5c,v5x -1.37088 -0.60363 -0.76725 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00290 0.67841 -0.67551 v5,v5c,v5x 0.00290 0.67841 -0.67551 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525769 -3.5525769 -3.5445988 -3.5445988 -3.5430413 :EIG00006: -3.5412323 -2.9731817 -2.9728140 -2.1772801 -2.1772276 :EIG00011: -2.1766880 -2.1765331 -2.1758326 -2.1758326 -2.1757007 :EIG00016: -2.1757007 -2.1747361 -2.1746986 -0.4962306 -0.3966861 :EIG00021: -0.0044478 0.0914935 0.1377618 0.1377618 0.1727866 :EIG00026: 0.2339780 0.2339780 0.2734286 0.2924629 0.3472708 :EIG00031: 0.3561192 0.3561192 0.3943117 0.4766565 0.5778338 :EIG00036: 0.5778338 0.6147390 0.7288741 0.7627760 0.8250415 :EIG00041: 0.8250415 0.8257684 0.9272062 1.0980884 1.1368593 :EIG00046: 1.1368593 1.1625042 1.2070618 1.2198619 1.2198619 :EIG00051: 1.3343384 1.3741438 1.5010565 1.5085654 1.5085654 :EIG00056: 1.6338715 1.6338715 1.6411919 1.7080889 1.7080889 :EIG00061: 1.7565201 1.7741598 1.8149529 1.9704107 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124158 0.178312 2.00000000 :BAN00025: 25 0.140213 0.206528 2.00000000 :BAN00026: 26 0.181273 0.244829 2.00000000 :BAN00027: 27 0.208226 0.250045 2.00000000 :BAN00028: 28 0.215839 0.296584 2.00000000 :BAN00029: 29 0.222423 0.315403 2.00000000 :BAN00030: 30 0.231394 0.347272 1.95318987 :BAN00031: 31 0.286303 0.365841 1.89461157 :BAN00032: 32 0.286369 0.369884 1.86369994 :BAN00033: 33 0.321918 0.459885 0.17738902 :BAN00034: 34 0.322680 0.484424 0.11110960 :BAN00035: 35 0.402755 0.577834 0.00000000 :BAN00036: 36 0.402791 0.577971 0.00000000 :BAN00037: 37 0.614739 0.793141 0.00000000 :BAN00038: 38 0.626956 0.816236 0.00000000 :BAN00039: 39 0.691147 0.862961 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84065 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2215 0.0303 2.1454 4.3358 0.0000 1.3397 1.2485 1.2229 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4506 6.0661 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1506 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.419200 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.624442 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129589 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526753924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445246590 Ry :2S 001: 2S -59.371986372 Ry :2PP001: 2P* -51.073940210 Ry :2P 001: 2P -50.156539319 Ry :3S 001: 3S -6.040132731 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.528 0.000 0.000 549.528 :1S 002: 1S -860.281462118 Ry :2S 002: 2S -108.413513580 Ry :2PP002: 2P* -96.770111403 Ry :2P 002: 2P -94.082821085 Ry :3S 002: 3S -13.170267828 Ry :3PP002: 3P* -9.259216322 Ry :3P 002: 3P -8.890161102 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984557 0.000000 14883.116705 14889.101262 :RTO002: 2 39.159066 0.000000 34991.581893 35030.740960 :RTO003: 3 13.990097 0.000000 0.000000 13.990097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510138 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7551452 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518197 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513142 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192935 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002850 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000565 :DIS : CHARGE DISTANCE ( 0.0005296 for atom 1 spin 1) 0.0002904 :BIG check (qbig,qrms,qtot) 0.177D-03 0.247D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88459 DISTAN 0.0001098 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001427 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 105 :INFO : Reduction 0.7830 Expected 0.2818 Next 0.3397 All 0.7546 :INFO : Bounds 0.486D-01 0.200D+00 0.294D+00 0.486D-01 :DIRM : MEMORY 8/8 RESCALE 5.588 RED 0.783 PRED 0.282 NEXT 0.340 :INFO : DMIXM and Projections 0.486D-01 0.340D+00 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.124D-03 ANGLE= 37.9 DEGREES :DIRB : |BROYD|= 0.321D-03 |PRATT|= 0.364D-03 ANGLE= 85.6 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518284 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192948 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.431 0.000 0.000 -150.431 partial forces :FOR003: 3.ATOM 15.428 0.000 0.000 -15.428 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.431 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.428 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.431000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.428000000 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 = 0.34251E+00 :EFG001: EFG = 0.47889 *10**21 V / m**2 V20 TOT/SRF= 0.41473 -0.01018 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23945 0.00000 0.00000 -0.23945 0.00000 0.00000 0.00000 -0.23945 0.00000 0.00000 -0.23945 0.00000 0.00000 0.00000 0.47889 0.00000 0.00000 0.47889 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.57683 *10**21 V / m**2 V20 TOT/SRF= -3.96365 0.00472 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.28842 0.00000 0.00000 2.28842 0.00000 0.00000 0.00000 2.28842 0.00000 0.00000 2.28842 0.00000 0.00000 0.00000 -4.57683 0.00000 0.00000 -4.57683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10745 *10**21 V / m**2 V20 TOT/SRF= -0.09306 -0.00518 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10745 0.00000 0.00000 -0.10745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.172 0.000 0.000 -700.172 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.436 0.000 0.000 -15.436 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399190E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399190E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046373E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046373E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557515E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557515E-02 :DEN : DENSITY INTEGRALS = -5974.755404 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54209 -0.46601 v5,v5c,v5x -1.37087 -0.60363 -0.76724 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00290 0.67840 -0.67550 v5,v5c,v5x 0.00290 0.67840 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525800 -3.5525800 -3.5446019 -3.5446019 -3.5430420 :EIG00006: -3.5412330 -2.9731868 -2.9728191 -2.1772671 -2.1772146 :EIG00011: -2.1766750 -2.1765201 -2.1758188 -2.1758188 -2.1756869 :EIG00016: -2.1756869 -2.1747220 -2.1746846 -0.4962303 -0.3966849 :EIG00021: -0.0044493 0.0914911 0.1377607 0.1377607 0.1727829 :EIG00026: 0.2339774 0.2339774 0.2734276 0.2924622 0.3472674 :EIG00031: 0.3561177 0.3561177 0.3943078 0.4766570 0.5778338 :EIG00036: 0.5778338 0.6147385 0.7288727 0.7627742 0.8250388 :EIG00041: 0.8250388 0.8257679 0.9272047 1.0980856 1.1368571 :EIG00046: 1.1368571 1.1625013 1.2070623 1.2198608 1.2198608 :EIG00051: 1.3343375 1.3741436 1.5010551 1.5085638 1.5085638 :EIG00056: 1.6338692 1.6338692 1.6411910 1.7080863 1.7080863 :EIG00061: 1.7565182 1.7741594 1.8149500 1.9704079 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124157 0.178312 2.00000000 :BAN00025: 25 0.140212 0.206527 2.00000000 :BAN00026: 26 0.181271 0.244829 2.00000000 :BAN00027: 27 0.208225 0.250042 2.00000000 :BAN00028: 28 0.215837 0.296583 2.00000000 :BAN00029: 29 0.222422 0.315402 2.00000000 :BAN00030: 30 0.231392 0.347268 1.95318608 :BAN00031: 31 0.286301 0.365840 1.89462250 :BAN00032: 32 0.286366 0.369883 1.86370175 :BAN00033: 33 0.321916 0.459884 0.17738244 :BAN00034: 34 0.322678 0.484424 0.11110723 :BAN00035: 35 0.402753 0.577834 0.00000000 :BAN00036: 36 0.402789 0.577971 0.00000000 :BAN00037: 37 0.614738 0.793139 0.00000000 :BAN00038: 38 0.626954 0.816235 0.00000000 :BAN00039: 39 0.691146 0.862960 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84065 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2215 0.0303 2.1454 4.3358 0.0000 1.3397 1.2485 1.2229 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4506 6.0661 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1506 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.420244 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851710 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6077 0.1384 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.624268 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619244 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129591 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526563805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445237061 Ry :2S 001: 2S -59.371986338 Ry :2PP001: 2P* -51.073939137 Ry :2P 001: 2P -50.156538339 Ry :3S 001: 3S -6.040135135 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.695 0.000 0.000 549.695 :1S 002: 1S -860.281435151 Ry :2S 002: 2S -108.413490381 Ry :2PP002: 2P* -96.770087540 Ry :2P 002: 2P -94.082797311 Ry :3S 002: 3S -13.170253326 Ry :3PP002: 3P* -9.259201955 Ry :3P 002: 3P -8.890146919 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984565 0.000000 14883.116632 14889.101197 :RTO002: 2 39.158893 0.000000 34991.581677 35030.740570 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192441 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518284 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192948 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005394 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003076 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000590 :DIS : CHARGE DISTANCE ( 0.0005394 for atom 1 spin 1) 0.0003020 :BIG check (qbig,qrms,qtot) 0.180D-03 0.255D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88460 DISTAN 0.0001043 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001449 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.522D+01 :INFO : Number of Memory Steps 8 Skipping 106 :INFO : Reduction 0.9831 Expected 0.3397 Next 0.2994 All 1.0090 :INFO : Bounds 0.482D-01 0.200D+00 0.334D+00 0.482D-01 :DIRM : MEMORY 8/8 RESCALE 5.216 RED 0.983 PRED 0.340 NEXT 0.299 :INFO : DMIXM and Projections 0.482D-01 0.299D+00 :DIRP : |BROYD|= 0.280D-03 |PRATT|= 0.109D-03 ANGLE= 61.4 DEGREES :DIRB : |BROYD|= 0.890D-03 |PRATT|= 0.361D-03 ANGLE= 103.1 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550460 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513541 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303941 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.477 0.000 0.000 -150.477 partial forces :FOR003: 3.ATOM 15.436 0.000 0.000 -15.436 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.477 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.436 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.477000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.436000000 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 = 0.34249E+00 :EFG001: EFG = 0.47812 *10**21 V / m**2 V20 TOT/SRF= 0.41406 -0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23906 0.00000 0.00000 -0.23906 0.00000 0.00000 0.00000 -0.23906 0.00000 0.00000 -0.23906 0.00000 0.00000 0.00000 0.47812 0.00000 0.00000 0.47812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.58035 *10**21 V / m**2 V20 TOT/SRF= -3.96670 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29017 0.00000 0.00000 2.29017 0.00000 0.00000 0.00000 2.29017 0.00000 0.00000 2.29017 0.00000 0.00000 0.00000 -4.58035 0.00000 0.00000 -4.58035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10746 *10**21 V / m**2 V20 TOT/SRF= -0.09306 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10746 0.00000 0.00000 -0.10746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.826 0.000 0.000 -700.826 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.423 0.000 0.000 -15.423 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398394E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398394E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557513E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557513E-02 :DEN : DENSITY INTEGRALS = -5974.756259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54211 -0.46601 v5,v5c,v5x -1.37088 -0.60365 -0.76724 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67550 v5,v5c,v5x 0.00289 0.67839 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525960 -3.5525960 -3.5446179 -3.5446179 -3.5430665 :EIG00006: -3.5412575 -2.9731835 -2.9728159 -2.1772498 -2.1771973 :EIG00011: -2.1766577 -2.1765028 -2.1758000 -2.1758000 -2.1756682 :EIG00016: -2.1756682 -2.1747027 -2.1746652 -0.4962342 -0.3966856 :EIG00021: -0.0044526 0.0914794 0.1377458 0.1377458 0.1727654 :EIG00026: 0.2339673 0.2339673 0.2734134 0.2924432 0.3472519 :EIG00031: 0.3561029 0.3561029 0.3942912 0.4766588 0.5778286 :EIG00036: 0.5778286 0.6147363 0.7288646 0.7627673 0.8250362 :EIG00041: 0.8250362 0.8257631 0.9272027 1.0980895 1.1368536 :EIG00046: 1.1368536 1.1624980 1.2070662 1.2198596 1.2198596 :EIG00051: 1.3343372 1.3741406 1.5010534 1.5085636 1.5085636 :EIG00056: 1.6338678 1.6338678 1.6411806 1.7080783 1.7080783 :EIG00061: 1.7565149 1.7741530 1.8149452 1.9704104 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124147 0.178307 2.00000000 :BAN00025: 25 0.140203 0.206517 2.00000000 :BAN00026: 26 0.181262 0.244816 2.00000000 :BAN00027: 27 0.208217 0.250024 2.00000000 :BAN00028: 28 0.215820 0.296563 2.00000000 :BAN00029: 29 0.222406 0.315389 2.00000000 :BAN00030: 30 0.231386 0.347253 1.95317808 :BAN00031: 31 0.286281 0.365826 1.89463182 :BAN00032: 32 0.286348 0.369869 1.86371975 :BAN00033: 33 0.321895 0.459876 0.17737720 :BAN00034: 34 0.322657 0.484421 0.11109314 :BAN00035: 35 0.402738 0.577829 0.00000000 :BAN00036: 36 0.402774 0.577966 0.00000000 :BAN00037: 37 0.614736 0.793138 0.00000000 :BAN00038: 38 0.626954 0.816231 0.00000000 :BAN00039: 39 0.691141 0.862954 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84063 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1454 4.3358 0.0000 1.3397 1.2485 1.2229 2.4105 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4506 6.0661 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1507 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.417228 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851653 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.623784 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129585 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526720433 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445212900 Ry :2S 001: 2S -59.371987224 Ry :2PP001: 2P* -51.073936978 Ry :2P 001: 2P -50.156536452 Ry :3S 001: 3S -6.040153917 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.132 0.000 0.000 550.132 :1S 002: 1S -860.281399929 Ry :2S 002: 2S -108.413460191 Ry :2PP002: 2P* -96.770056494 Ry :2P 002: 2P -94.082766379 Ry :3S 002: 3S -13.170233724 Ry :3PP002: 3P* -9.259182528 Ry :3P 002: 3P -8.890127719 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984691 0.000000 14883.116105 14889.100796 :RTO002: 2 39.158670 0.000000 34991.581441 35030.740111 :RTO003: 3 13.990107 0.000000 0.000000 13.990107 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526657 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509399 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192221 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550460 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513541 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006431 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003721 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000817 :DIS : CHARGE DISTANCE ( 0.0006431 for atom 1 spin 1) 0.0003657 :BIG check (qbig,qrms,qtot) 0.214D-03 0.305D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88464 DISTAN 0.0001025 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001685 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 107 :INFO : Reduction 1.0768 Expected 0.2994 Next 0.2510 All 1.1491 :INFO : Bounds 0.419D-01 0.200D+00 0.398D+00 0.419D-01 :DIRM : MEMORY 8/8 RESCALE 4.970 RED 1.077 PRED 0.299 NEXT 0.251 :INFO : DMIXM and Projections 0.419D-01 0.251D+00 :DIRP : |BROYD|= 0.419D-04 |PRATT|= 0.885D-04 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.127D-03 |PRATT|= 0.359D-03 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7550379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518244 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513540 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193025 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.694 0.000 0.000 -150.694 partial forces :FOR003: 3.ATOM 15.423 0.000 0.000 -15.423 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 -150.694 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.423 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 -150.694000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.423000000 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 = 0.34249E+00 :EFG001: EFG = 0.47673 *10**21 V / m**2 V20 TOT/SRF= 0.41286 -0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23836 0.00000 0.00000 -0.23836 0.00000 0.00000 0.00000 -0.23836 0.00000 0.00000 -0.23836 0.00000 0.00000 0.00000 0.47673 0.00000 0.00000 0.47673 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14777E+00 :EFG002: EFG = -4.58068 *10**21 V / m**2 V20 TOT/SRF= -3.96699 0.00471 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29034 0.00000 0.00000 2.29034 0.00000 0.00000 0.00000 2.29034 0.00000 0.00000 2.29034 0.00000 0.00000 0.00000 -4.58068 0.00000 0.00000 -4.58068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00519 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 0.05373 0.00000 0.00000 0.05373 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.897 0.000 0.000 -700.897 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.417 0.000 0.000 -15.417 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398415E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398415E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046030E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046030E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557488E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557488E-02 :DEN : DENSITY INTEGRALS = -5974.756098 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07610 0.54211 -0.46601 v5,v5c,v5x -1.37089 -0.60365 -0.76724 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67839 -0.67550 v5,v5c,v5x 0.00289 0.67839 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525991 -3.5525991 -3.5446210 -3.5446210 -3.5430636 :EIG00006: -3.5412546 -2.9731822 -2.9728145 -2.1772522 -2.1771997 :EIG00011: -2.1766601 -2.1765052 -2.1758022 -2.1758022 -2.1756703 :EIG00016: -2.1756703 -2.1747048 -2.1746673 -0.4962359 -0.3966870 :EIG00021: -0.0044534 0.0914764 0.1377449 0.1377449 0.1727614 :EIG00026: 0.2339662 0.2339662 0.2734143 0.2924440 0.3472480 :EIG00031: 0.3561025 0.3561025 0.3942873 0.4766583 0.5778283 :EIG00036: 0.5778283 0.6147353 0.7288624 0.7627673 0.8250353 :EIG00041: 0.8250353 0.8257628 0.9272024 1.0980902 1.1368529 :EIG00046: 1.1368529 1.1624979 1.2070660 1.2198589 1.2198589 :EIG00051: 1.3343366 1.3741395 1.5010522 1.5085631 1.5085631 :EIG00056: 1.6338675 1.6338675 1.6411790 1.7080774 1.7080774 :EIG00061: 1.7565149 1.7741524 1.8149443 1.9704107 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124145 0.178305 2.00000000 :BAN00025: 25 0.140203 0.206516 2.00000000 :BAN00026: 26 0.181260 0.244815 2.00000000 :BAN00027: 27 0.208215 0.250022 2.00000000 :BAN00028: 28 0.215819 0.296564 2.00000000 :BAN00029: 29 0.222405 0.315389 2.00000000 :BAN00030: 30 0.231384 0.347249 1.95317350 :BAN00031: 31 0.286280 0.365825 1.89465208 :BAN00032: 32 0.286346 0.369868 1.86372054 :BAN00033: 33 0.321895 0.459876 0.17736310 :BAN00034: 34 0.322657 0.484420 0.11109077 :BAN00035: 35 0.402737 0.577828 0.00000000 :BAN00036: 36 0.402773 0.577966 0.00000000 :BAN00037: 37 0.614735 0.793137 0.00000000 :BAN00038: 38 0.626954 0.816229 0.00000000 :BAN00039: 39 0.691141 0.862953 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84063 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153477 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1454 4.3358 0.0000 1.3397 1.2485 1.2230 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4506 6.0661 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1507 0.2687 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.419003 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851654 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2002 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4567 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.623730 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619220 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129585 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.526811481 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445210610 Ry :2S 001: 2S -59.371985769 Ry :2PP001: 2P* -51.073935385 Ry :2P 001: 2P -50.156534871 Ry :3S 001: 3S -6.040154899 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.175 0.000 0.000 550.175 :1S 002: 1S -860.281403311 Ry :2S 002: 2S -108.413463320 Ry :2PP002: 2P* -96.770059673 Ry :2P 002: 2P -94.082769552 Ry :3S 002: 3S -13.170236008 Ry :3PP002: 3P* -9.259184800 Ry :3P 002: 3P -8.890129975 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984705 0.000000 14883.116099 14889.100804 :RTO002: 2 39.158698 0.000000 34991.581449 35030.740147 :RTO003: 3 13.990101 0.000000 0.000000 13.990101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526695 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509405 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192197 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7550379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518244 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513540 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193025 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006435 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003722 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000860 :DIS : CHARGE DISTANCE ( 0.0006435 for atom 1 spin 1) 0.0003672 :BIG check (qbig,qrms,qtot) 0.214D-03 0.305D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88463 DISTAN 0.0001004 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001661 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.476D+01 :INFO : Number of Memory Steps 8 Skipping 108 :INFO : Reduction 0.9824 Expected 0.2510 Next 0.1867 All 0.9851 :INFO : Bounds 0.426D-01 0.200D+00 0.536D+00 0.426D-01 :DIRM : MEMORY 8/8 RESCALE 4.758 RED 0.982 PRED 0.251 NEXT 0.187 :INFO : DMIXM and Projections 0.426D-01 0.187D+00 :DIRP : |BROYD|= 0.518D-03 |PRATT|= 0.842D-04 ANGLE= 46.5 DEGREES :DIRB : |BROYD|= 0.982D-03 |PRATT|= 0.358D-03 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549136 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518535 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513621 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193275 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303968 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.722 0.000 0.000 -150.722 partial forces :FOR003: 3.ATOM 15.417 0.000 0.000 -15.417 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.722 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.417 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.722000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.417000000 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 = 0.34248E+00 :EFG001: EFG = 0.47207 *10**21 V / m**2 V20 TOT/SRF= 0.40882 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23603 0.00000 0.00000 -0.23603 0.00000 0.00000 0.00000 -0.23603 0.00000 0.00000 -0.23603 0.00000 0.00000 0.00000 0.47207 0.00000 0.00000 0.47207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.58734 *10**21 V / m**2 V20 TOT/SRF= -3.97275 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29367 0.00000 0.00000 2.29367 0.00000 0.00000 0.00000 2.29367 0.00000 0.00000 2.29367 0.00000 0.00000 0.00000 -4.58734 0.00000 0.00000 -4.58734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.406 0.000 0.000 -701.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.392 0.000 0.000 -15.392 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045466E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045466E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557237E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557237E-02 :DEN : DENSITY INTEGRALS = -5974.753460 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60367 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07610 0.54212 -0.46602 v5,v5c,v5x -1.37089 -0.60367 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526031 -3.5526031 -3.5446250 -3.5446250 -3.5430606 :EIG00006: -3.5412516 -2.9731761 -2.9728085 -2.1772884 -2.1772359 :EIG00011: -2.1766964 -2.1765415 -2.1758348 -2.1758348 -2.1757030 :EIG00016: -2.1757030 -2.1747362 -2.1746987 -0.4962500 -0.3967010 :EIG00021: -0.0044600 0.0914667 0.1377374 0.1377374 0.1727517 :EIG00026: 0.2339563 0.2339563 0.2734132 0.2924419 0.3472415 :EIG00031: 0.3560978 0.3560978 0.3942800 0.4766536 0.5778209 :EIG00036: 0.5778209 0.6147257 0.7288540 0.7627598 0.8250286 :EIG00041: 0.8250286 0.8257534 0.9271970 1.0980899 1.1368457 :EIG00046: 1.1368457 1.1624926 1.2070620 1.2198500 1.2198500 :EIG00051: 1.3343289 1.3741284 1.5010444 1.5085559 1.5085559 :EIG00056: 1.6338625 1.6338625 1.6411701 1.7080705 1.7080705 :EIG00061: 1.7565086 1.7741465 1.8149383 1.9704079 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124135 0.178294 2.00000000 :BAN00025: 25 0.140194 0.206513 2.00000000 :BAN00026: 26 0.181250 0.244806 2.00000000 :BAN00027: 27 0.208205 0.250015 2.00000000 :BAN00028: 28 0.215814 0.296561 2.00000000 :BAN00029: 29 0.222398 0.315386 2.00000000 :BAN00030: 30 0.231375 0.347242 1.95317044 :BAN00031: 31 0.286275 0.365819 1.89466693 :BAN00032: 32 0.286341 0.369862 1.86372374 :BAN00033: 33 0.321893 0.459871 0.17734717 :BAN00034: 34 0.322655 0.484414 0.11109172 :BAN00035: 35 0.402734 0.577821 0.00000000 :BAN00036: 36 0.402770 0.577958 0.00000000 :BAN00037: 37 0.614726 0.793130 0.00000000 :BAN00038: 38 0.626948 0.816221 0.00000000 :BAN00039: 39 0.691137 0.862945 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84063 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153447 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1454 4.3358 0.0000 1.3397 1.2486 1.2230 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1350 6.1507 0.2687 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.420972 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851685 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1383 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.622849 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129578 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527709948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445201079 Ry :2S 001: 2S -59.371981909 Ry :2PP001: 2P* -51.073930951 Ry :2P 001: 2P -50.156530493 Ry :3S 001: 3S -6.040156105 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.574 0.000 0.000 550.574 :1S 002: 1S -860.281471479 Ry :2S 002: 2S -108.413524759 Ry :2PP002: 2P* -96.770122611 Ry :2P 002: 2P -94.082832290 Ry :3S 002: 3S -13.170271421 Ry :3PP002: 3P* -9.259219969 Ry :3P 002: 3P -8.890164638 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984736 0.000000 14883.116031 14889.100768 :RTO002: 2 39.158972 0.000000 34991.581986 35030.740958 :RTO003: 3 13.990075 0.000000 0.000000 13.990075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192118 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549136 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518535 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513621 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193275 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005956 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001145 :DIS : CHARGE DISTANCE ( 0.0005956 for atom 1 spin 1) 0.0003586 :BIG check (qbig,qrms,qtot) 0.199D-03 0.289D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88457 DISTAN 0.0000801 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001534 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 109 :INFO : Reduction 0.8633 Expected 0.1867 Next 0.1987 All 0.9179 :INFO : Bounds 0.464D-01 0.200D+00 0.503D+00 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 4.606 RED 0.863 PRED 0.187 NEXT 0.199 :INFO : DMIXM and Projections 0.464D-01 0.199D+00 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.709D-04 ANGLE= 68.9 DEGREES :DIRB : |BROYD|= 0.124D-03 |PRATT|= 0.358D-03 ANGLE= 74.0 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548978 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193301 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303959 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.832 0.000 0.000 -150.832 partial forces :FOR003: 3.ATOM 15.392 0.000 0.000 -15.392 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 -150.832 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.392 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 -150.832000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.392000000 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 = 0.34247E+00 :EFG001: EFG = 0.47112 *10**21 V / m**2 V20 TOT/SRF= 0.40800 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23556 0.00000 0.00000 -0.23556 0.00000 0.00000 0.00000 -0.23556 0.00000 0.00000 -0.23556 0.00000 0.00000 0.00000 0.47112 0.00000 0.00000 0.47112 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14776E+00 :EFG002: EFG = -4.58823 *10**21 V / m**2 V20 TOT/SRF= -3.97353 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29412 0.00000 0.00000 2.29412 0.00000 0.00000 0.00000 2.29412 0.00000 0.00000 2.29412 0.00000 0.00000 0.00000 -4.58823 0.00000 0.00000 -4.58823 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.420 0.000 0.000 -701.420 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.387 0.000 0.000 -15.387 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557188E-02 :DEN : DENSITY INTEGRALS = -5974.753263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60367 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07610 0.54212 -0.46602 v5,v5c,v5x -1.37089 -0.60367 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5526025 -3.5526025 -3.5446243 -3.5446243 -3.5430580 :EIG00006: -3.5412490 -2.9731763 -2.9728087 -2.1772917 -2.1772392 :EIG00011: -2.1766996 -2.1765447 -2.1758376 -2.1758376 -2.1757058 :EIG00016: -2.1757058 -2.1747388 -2.1747013 -0.4962514 -0.3967024 :EIG00021: -0.0044603 0.0914663 0.1377376 0.1377376 0.1727515 :EIG00026: 0.2339558 0.2339558 0.2734145 0.2924433 0.3472417 :EIG00031: 0.3560983 0.3560983 0.3942801 0.4766532 0.5778205 :EIG00036: 0.5778205 0.6147247 0.7288534 0.7627595 0.8250280 :EIG00041: 0.8250280 0.8257524 0.9271966 1.0980897 1.1368449 :EIG00046: 1.1368449 1.1624923 1.2070616 1.2198490 1.2198490 :EIG00051: 1.3343280 1.3741270 1.5010437 1.5085552 1.5085552 :EIG00056: 1.6338619 1.6338619 1.6411695 1.7080700 1.7080700 :EIG00061: 1.7565081 1.7741460 1.8149378 1.9704076 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124134 0.178293 2.00000000 :BAN00025: 25 0.140194 0.206513 2.00000000 :BAN00026: 26 0.181249 0.244805 2.00000000 :BAN00027: 27 0.208204 0.250015 2.00000000 :BAN00028: 28 0.215814 0.296562 2.00000000 :BAN00029: 29 0.222399 0.315387 2.00000000 :BAN00030: 30 0.231375 0.347243 1.95317036 :BAN00031: 31 0.286276 0.365819 1.89466877 :BAN00032: 32 0.286341 0.369862 1.86372344 :BAN00033: 33 0.321895 0.459871 0.17734474 :BAN00034: 34 0.322657 0.484414 0.11109269 :BAN00035: 35 0.402734 0.577821 0.00000000 :BAN00036: 36 0.402770 0.577958 0.00000000 :BAN00037: 37 0.614725 0.793129 0.00000000 :BAN00038: 38 0.626948 0.816221 0.00000000 :BAN00039: 39 0.691137 0.862944 0.00000000 Energy to separate low and high energystates: -0.05446 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84063 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153434 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2216 0.0303 2.1454 4.3358 0.0000 1.3397 1.2486 1.2230 2.4104 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0662 -3.5064 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1350 6.1507 0.2687 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.421578 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1760 0.0002 -2.4568 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1383 0.0581 0.2455 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.622730 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619213 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129578 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.527758430 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445203281 Ry :2S 001: 2S -59.371981728 Ry :2PP001: 2P* -51.073931072 Ry :2P 001: 2P -50.156530587 Ry :3S 001: 3S -6.040154714 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.593 0.000 0.000 550.593 :1S 002: 1S -860.281476353 Ry :2S 002: 2S -108.413529359 Ry :2PP002: 2P* -96.770127283 Ry :2P 002: 2P -94.082836952 Ry :3S 002: 3S -13.170274462 Ry :3PP002: 3P* -9.259222993 Ry :3P 002: 3P -8.890167630 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984735 0.000000 14883.116065 14889.100800 :RTO002: 2 39.159005 0.000000 34991.581983 35030.740988 :RTO003: 3 13.990077 0.000000 0.000000 13.990077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526267 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509779 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192126 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548978 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193301 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003618 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001163 :DIS : CHARGE DISTANCE ( 0.0005805 for atom 1 spin 1) 0.0003529 :BIG check (qbig,qrms,qtot) 0.194D-03 0.283D-03 0.353D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88456 DISTAN 0.0000784 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001504 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 110 :INFO : Reduction 0.9790 Expected 0.1987 Next 0.3187 All 0.9799 :INFO : Bounds 0.473D-01 0.200D+00 0.314D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 0.979 PRED 0.199 NEXT 0.319 :INFO : DMIXM and Projections 0.473D-01 0.319D+00 :DIRP : |BROYD|= 0.574D-03 |PRATT|= 0.683D-04 ANGLE= 57.4 DEGREES :DIRB : |BROYD|= 0.308D-02 |PRATT|= 0.357D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547358 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519553 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.827 0.000 0.000 -150.827 partial forces :FOR003: 3.ATOM 15.387 0.000 0.000 -15.387 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 -150.827 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.387 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 -150.827000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.387000000 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 = 0.34251E+00 :EFG001: EFG = 0.44532 *10**21 V / m**2 V20 TOT/SRF= 0.38566 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22266 0.00000 0.00000 -0.22266 0.00000 0.00000 0.00000 -0.22266 0.00000 0.00000 -0.22266 0.00000 0.00000 0.00000 0.44532 0.00000 0.00000 0.44532 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.58894 *10**21 V / m**2 V20 TOT/SRF= -3.97414 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29447 0.00000 0.00000 2.29447 0.00000 0.00000 0.00000 2.29447 0.00000 0.00000 2.29447 0.00000 0.00000 0.00000 -4.58894 0.00000 0.00000 -4.58894 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 699.870 0.000 0.000 -699.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.404 0.000 0.000 -15.404 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400560E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400560E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557206E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557206E-02 :DEN : DENSITY INTEGRALS = -5974.756132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46601 v5,v5c,v5x -1.37085 -0.60365 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525592 -3.5525592 -3.5445808 -3.5445808 -3.5428913 :EIG00006: -3.5410821 -2.9732166 -2.9728490 -2.1772989 -2.1772463 :EIG00011: -2.1767070 -2.1765521 -2.1758440 -2.1758440 -2.1757121 :EIG00016: -2.1757121 -2.1747451 -2.1747076 -0.4962452 -0.3967039 :EIG00021: -0.0044545 0.0914858 0.1378041 0.1378041 0.1727838 :EIG00026: 0.2339955 0.2339955 0.2735001 0.2925537 0.3472707 :EIG00031: 0.3561662 0.3561662 0.3943100 0.4766455 0.5778485 :EIG00036: 0.5778485 0.6147233 0.7288681 0.7627867 0.8250189 :EIG00041: 0.8250189 0.8257682 0.9271981 1.0980615 1.1368419 :EIG00046: 1.1368419 1.1624927 1.2070473 1.2198422 1.2198422 :EIG00051: 1.3343179 1.3741284 1.5010358 1.5085456 1.5085456 :EIG00056: 1.6338513 1.6338513 1.6412005 1.7080861 1.7080861 :EIG00061: 1.7565151 1.7741697 1.8149378 1.9703852 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124151 0.178300 2.00000000 :BAN00025: 25 0.140230 0.206566 2.00000000 :BAN00026: 26 0.181277 0.244857 2.00000000 :BAN00027: 27 0.208225 0.250072 2.00000000 :BAN00028: 28 0.215888 0.296672 2.00000000 :BAN00029: 29 0.222442 0.315463 2.00000000 :BAN00030: 30 0.231389 0.347272 1.95314755 :BAN00031: 31 0.286360 0.365883 1.89487423 :BAN00032: 32 0.286416 0.369924 1.86365216 :BAN00033: 33 0.322002 0.459908 0.17719322 :BAN00034: 34 0.322763 0.484422 0.11113283 :BAN00035: 35 0.402800 0.577849 0.00000000 :BAN00036: 36 0.402835 0.577985 0.00000000 :BAN00037: 37 0.614723 0.793126 0.00000000 :BAN00038: 38 0.626944 0.816227 0.00000000 :BAN00039: 39 0.691156 0.862953 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84068 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1454 4.3358 0.0000 1.3394 1.2489 1.2231 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1501 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.460165 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851899 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6078 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.623055 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1609 0.0646 0.1869 0.0125 0.1840 :VZZ003: EFG INSIDE SPHERE 3 = -0.129603 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525913681 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9821201008 = 26.1270138622 sum_i Sigma_oo(i)*n(i)/2= 81.6240893442 *n/2= 81.6287937647 :EORB -0.683048489966 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445221611 Ry :2S 001: 2S -59.371934939 Ry :2PP001: 2P* -51.073892225 Ry :2P 001: 2P -50.156491037 Ry :3S 001: 3S -6.040068961 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.689 0.000 0.000 549.689 :1S 002: 1S -860.281456193 Ry :2S 002: 2S -108.413514846 Ry :2PP002: 2P* -96.770111458 Ry :2P 002: 2P -94.082821296 Ry :3S 002: 3S -13.170280650 Ry :3PP002: 3P* -9.259229280 Ry :3P 002: 3P -8.890174276 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984356 0.000000 14883.117757 14889.102113 :RTO002: 2 39.159328 0.000000 34991.580836 35030.740165 :RTO003: 3 13.990297 0.000000 0.000000 13.990297 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518169 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520328 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511856 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193228 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547358 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519553 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000905 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000693 :DIS : CHARGE DISTANCE ( 0.0001438 for atom 2 spin 1) 0.0001012 :BIG check (qbig,qrms,qtot) 0.479D-04 0.749D-04 0.101D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88437 DISTAN 0.0000568 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000407 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 111 :INFO : Reduction 0.5470 Expected 0.3187 Next 0.9929 All 0.2953 :INFO : Bounds 0.947D-01 0.200D+00 0.101D+00 0.947D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 0.547 PRED 0.319 NEXT 0.993 :INFO : DMIXM and Projections 0.947D-01 0.993D+00 :DIRP : |BROYD|= 0.833D-04 |PRATT|= 0.909D-04 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.274D-03 |PRATT|= 0.210D-03 ANGLE= 35.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547641 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513225 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303828 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.181 0.000 0.000 -150.181 partial forces :FOR003: 3.ATOM 15.404 0.000 0.000 -15.404 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 -150.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.404 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 -150.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.404000000 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 = 0.34251E+00 :EFG001: EFG = 0.44391 *10**21 V / m**2 V20 TOT/SRF= 0.38444 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22196 0.00000 0.00000 -0.22196 0.00000 0.00000 0.00000 -0.22196 0.00000 0.00000 -0.22196 0.00000 0.00000 0.00000 0.44391 0.00000 0.00000 0.44391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.58939 *10**21 V / m**2 V20 TOT/SRF= -3.97453 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29470 0.00000 0.00000 2.29470 0.00000 0.00000 0.00000 2.29470 0.00000 0.00000 2.29470 0.00000 0.00000 0.00000 -4.58939 0.00000 0.00000 -4.58939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.209 0.000 0.000 -700.209 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.386 0.000 0.000 -15.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400614E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400614E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045620E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045620E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557103E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557103E-02 :DEN : DENSITY INTEGRALS = -5974.755808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60366 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37086 -0.60366 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525591 -3.5525591 -3.5445807 -3.5445807 -3.5428840 :EIG00006: -3.5410747 -2.9732051 -2.9728375 -2.1773064 -2.1772539 :EIG00011: -2.1767146 -2.1765597 -2.1758513 -2.1758513 -2.1757195 :EIG00016: -2.1757195 -2.1747523 -2.1747149 -0.4962475 -0.3967061 :EIG00021: -0.0044529 0.0914841 0.1378051 0.1378051 0.1727821 :EIG00026: 0.2339954 0.2339954 0.2735053 0.2925587 0.3472695 :EIG00031: 0.3561684 0.3561684 0.3943089 0.4766471 0.5778499 :EIG00036: 0.5778499 0.6147235 0.7288669 0.7627903 0.8250210 :EIG00041: 0.8250210 0.8257708 0.9272001 1.0980669 1.1368439 :EIG00046: 1.1368439 1.1624972 1.2070501 1.2198436 1.2198436 :EIG00051: 1.3343194 1.3741281 1.5010363 1.5085474 1.5085474 :EIG00056: 1.6338540 1.6338540 1.6411993 1.7080880 1.7080880 :EIG00061: 1.7565193 1.7741714 1.8149399 1.9703898 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124150 0.178300 2.00000000 :BAN00025: 25 0.140231 0.206568 2.00000000 :BAN00026: 26 0.181277 0.244857 2.00000000 :BAN00027: 27 0.208225 0.250072 2.00000000 :BAN00028: 28 0.215890 0.296676 2.00000000 :BAN00029: 29 0.222441 0.315467 2.00000000 :BAN00030: 30 0.231389 0.347270 1.95314291 :BAN00031: 31 0.286362 0.365885 1.89489621 :BAN00032: 32 0.286418 0.369926 1.86365359 :BAN00033: 33 0.322005 0.459910 0.17717598 :BAN00034: 34 0.322766 0.484422 0.11113131 :BAN00035: 35 0.402803 0.577850 0.00000000 :BAN00036: 36 0.402838 0.577987 0.00000000 :BAN00037: 37 0.614724 0.793128 0.00000000 :BAN00038: 38 0.626947 0.816227 0.00000000 :BAN00039: 39 0.691159 0.862954 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84068 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2208 0.0303 2.1455 4.3358 0.0000 1.3391 1.2502 1.2238 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1499 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.544195 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852002 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631437 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619360 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525470508 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445222182 Ry :2S 001: 2S -59.371933730 Ry :2PP001: 2P* -51.073891250 Ry :2P 001: 2P -50.156490042 Ry :3S 001: 3S -6.040066274 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.879 0.000 0.000 549.879 :1S 002: 1S -860.281464918 Ry :2S 002: 2S -108.413522963 Ry :2PP002: 2P* -96.770119643 Ry :2P 002: 2P -94.082829472 Ry :3S 002: 3S -13.170288379 Ry :3PP002: 3P* -9.259236970 Ry :3P 002: 3P -8.890181946 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984441 0.000000 14883.117430 14889.101871 :RTO002: 2 39.160737 0.000000 34991.580677 35030.741415 :RTO003: 3 13.990246 0.000000 0.000000 13.990246 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519762 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518128 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512885 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193602 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547641 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513225 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001272 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000440 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000606 :DIS : CHARGE DISTANCE ( 0.0001272 for atom 1 spin 1) 0.0000773 :BIG check (qbig,qrms,qtot) 0.424D-04 0.602D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88442 DISTAN 0.0000658 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001173 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 112 :INFO : Reduction 2.1968 Expected 0.9929 Next 0.3707 All 2.6472 :INFO : Bounds 0.473D-01 0.200D+00 0.270D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 4.090 RED 2.197 PRED 0.993 NEXT 0.371 :INFO : DMIXM and Projections 0.473D-01 0.371D+00 :DIRP : |BROYD|= 0.576D-04 |PRATT|= 0.527D-04 ANGLE= 100.6 DEGREES :DIRB : |BROYD|= 0.203D-03 |PRATT|= 0.279D-03 ANGLE= 48.6 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547743 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304361 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.330 0.000 0.000 -150.330 partial forces :FOR003: 3.ATOM 15.386 0.000 0.000 -15.386 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 -150.330 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.386 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 -150.330000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.386000000 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 = 0.34251E+00 :EFG001: EFG = 0.44660 *10**21 V / m**2 V20 TOT/SRF= 0.38677 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22330 0.00000 0.00000 -0.22330 0.00000 0.00000 0.00000 -0.22330 0.00000 0.00000 -0.22330 0.00000 0.00000 0.00000 0.44660 0.00000 0.00000 0.44660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.58864 *10**21 V / m**2 V20 TOT/SRF= -3.97387 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29432 0.00000 0.00000 2.29432 0.00000 0.00000 0.00000 2.29432 0.00000 0.00000 2.29432 0.00000 0.00000 0.00000 -4.58864 0.00000 0.00000 -4.58864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.089 0.000 0.000 -700.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.391 0.000 0.000 -15.391 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400509E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400509E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045629E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045629E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557128E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557128E-02 :DEN : DENSITY INTEGRALS = -5974.755771 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37086 -0.60365 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525590 -3.5525590 -3.5445806 -3.5445806 -3.5428953 :EIG00006: -3.5410861 -2.9732071 -2.9728395 -2.1773045 -2.1772520 :EIG00011: -2.1767127 -2.1765578 -2.1758498 -2.1758498 -2.1757179 :EIG00016: -2.1757179 -2.1747509 -2.1747135 -0.4962466 -0.3967050 :EIG00021: -0.0044533 0.0914853 0.1378019 0.1378019 0.1727834 :EIG00026: 0.2339940 0.2339940 0.2734992 0.2925514 0.3472710 :EIG00031: 0.3561648 0.3561648 0.3943105 0.4766470 0.5778483 :EIG00036: 0.5778483 0.6147238 0.7288678 0.7627880 0.8250215 :EIG00041: 0.8250215 0.8257690 0.9271997 1.0980668 1.1368438 :EIG00046: 1.1368438 1.1624961 1.2070498 1.2198438 1.2198438 :EIG00051: 1.3343198 1.3741283 1.5010373 1.5085478 1.5085478 :EIG00056: 1.6338540 1.6338540 1.6411986 1.7080872 1.7080872 :EIG00061: 1.7565176 1.7741695 1.8149402 1.9703898 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124150 0.178300 2.00000000 :BAN00025: 25 0.140229 0.206565 2.00000000 :BAN00026: 26 0.181277 0.244855 2.00000000 :BAN00027: 27 0.208225 0.250071 2.00000000 :BAN00028: 28 0.215887 0.296669 2.00000000 :BAN00029: 29 0.222441 0.315462 2.00000000 :BAN00030: 30 0.231389 0.347272 1.95314773 :BAN00031: 31 0.286358 0.365882 1.89486466 :BAN00032: 32 0.286415 0.369923 1.86365442 :BAN00033: 33 0.321999 0.459908 0.17719503 :BAN00034: 34 0.322760 0.484422 0.11113086 :BAN00035: 35 0.402800 0.577848 0.00000000 :BAN00036: 36 0.402835 0.577985 0.00000000 :BAN00037: 37 0.614724 0.793127 0.00000000 :BAN00038: 38 0.626946 0.816227 0.00000000 :BAN00039: 39 0.691157 0.862954 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84068 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152647 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2208 0.0303 2.1455 4.3358 0.0000 1.3392 1.2502 1.2238 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1499 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.540733 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851990 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631515 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525529165 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445219576 Ry :2S 001: 2S -59.371933896 Ry :2PP001: 2P* -51.073891021 Ry :2P 001: 2P -50.156489848 Ry :3S 001: 3S -6.040070056 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.801 0.000 0.000 549.801 :1S 002: 1S -860.281465648 Ry :2S 002: 2S -108.413523136 Ry :2PP002: 2P* -96.770119937 Ry :2P 002: 2P -94.082829750 Ry :3S 002: 3S -13.170286762 Ry :3PP002: 3P* -9.259235345 Ry :3P 002: 3P -8.890180290 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984456 0.000000 14883.117462 14889.101918 :RTO002: 2 39.160676 0.000000 34991.580828 35030.741504 :RTO003: 3 13.990258 0.000000 0.000000 13.990258 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519538 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512760 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193574 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547743 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001131 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000590 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000625 :DIS : CHARGE DISTANCE ( 0.0001131 for atom 1 spin 1) 0.0000782 :BIG check (qbig,qrms,qtot) 0.377D-04 0.580D-04 0.782D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88440 DISTAN 0.0000659 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001116 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 113 :INFO : Reduction 0.9767 Expected 0.3707 Next 0.2289 All 0.9529 :INFO : Bounds 0.497D-01 0.200D+00 0.437D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.127 RED 0.977 PRED 0.371 NEXT 0.229 :INFO : DMIXM and Projections 0.497D-01 0.229D+00 :DIRP : |BROYD|= 0.467D-03 |PRATT|= 0.559D-04 ANGLE= 52.7 DEGREES :DIRB : |BROYD|= 0.127D-02 |PRATT|= 0.279D-03 ANGLE= 98.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547953 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512704 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.288 0.000 0.000 -150.288 partial forces :FOR003: 3.ATOM 15.391 0.000 0.000 -15.391 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 -150.288 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.391 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 -150.288000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.391000000 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 = 0.34251E+00 :EFG001: EFG = 0.43353 *10**21 V / m**2 V20 TOT/SRF= 0.37545 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21677 0.00000 0.00000 -0.21677 0.00000 0.00000 0.00000 -0.21677 0.00000 0.00000 -0.21677 0.00000 0.00000 0.00000 0.43353 0.00000 0.00000 0.43353 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59293 *10**21 V / m**2 V20 TOT/SRF= -3.97760 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29647 0.00000 0.00000 2.29647 0.00000 0.00000 0.00000 2.29647 0.00000 0.00000 2.29647 0.00000 0.00000 0.00000 -4.59293 0.00000 0.00000 -4.59293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.630 0.000 0.000 -701.630 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.354 0.000 0.000 -15.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045714E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045714E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556979E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556979E-02 :DEN : DENSITY INTEGRALS = -5974.754681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60370 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37090 -0.60370 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525709 -3.5525709 -3.5445925 -3.5445925 -3.5428485 :EIG00006: -3.5410392 -2.9731707 -2.9728030 -2.1773238 -2.1772713 :EIG00011: -2.1767322 -2.1765774 -2.1758675 -2.1758675 -2.1757357 :EIG00016: -2.1757357 -2.1747679 -2.1747304 -0.4962531 -0.3967117 :EIG00021: -0.0044494 0.0914728 0.1378127 0.1378127 0.1727669 :EIG00026: 0.2339979 0.2339979 0.2735276 0.2925833 0.3472527 :EIG00031: 0.3561782 0.3561782 0.3942915 0.4766513 0.5778552 :EIG00036: 0.5778552 0.6147247 0.7288595 0.7628034 0.8250235 :EIG00041: 0.8250235 0.8257849 0.9272047 1.0980787 1.1368498 :EIG00046: 1.1368498 1.1625095 1.2070581 1.2198471 1.2198471 :EIG00051: 1.3343225 1.3741301 1.5010339 1.5085491 1.5085491 :EIG00056: 1.6338605 1.6338605 1.6412000 1.7080939 1.7080939 :EIG00061: 1.7565340 1.7741838 1.8149412 1.9703989 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124143 0.178300 2.00000000 :BAN00025: 25 0.140236 0.206579 2.00000000 :BAN00026: 26 0.181276 0.244860 2.00000000 :BAN00027: 27 0.208221 0.250068 2.00000000 :BAN00028: 28 0.215899 0.296696 2.00000000 :BAN00029: 29 0.222436 0.315485 2.00000000 :BAN00030: 30 0.231387 0.347253 1.95310871 :BAN00031: 31 0.286368 0.365893 1.89505112 :BAN00032: 32 0.286421 0.369933 1.86365287 :BAN00033: 33 0.322019 0.459916 0.17707022 :BAN00034: 34 0.322780 0.484423 0.11111707 :BAN00035: 35 0.402810 0.577855 0.00000000 :BAN00036: 36 0.402845 0.577992 0.00000000 :BAN00037: 37 0.614725 0.793133 0.00000000 :BAN00038: 38 0.626954 0.816226 0.00000000 :BAN00039: 39 0.691167 0.862956 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84067 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152598 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2207 0.0303 2.1455 4.3358 0.0000 1.3390 1.2504 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1498 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.558059 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852041 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631083 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619349 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525576010 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445247846 Ry :2S 001: 2S -59.371955933 Ry :2PP001: 2P* -51.073914462 Ry :2P 001: 2P -50.156513162 Ry :3S 001: 3S -6.040062803 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.745 0.000 0.000 550.745 :1S 002: 1S -860.281479484 Ry :2S 002: 2S -108.413537497 Ry :2PP002: 2P* -96.770134088 Ry :2P 002: 2P -94.082843930 Ry :3S 002: 3S -13.170305479 Ry :3PP002: 3P* -9.259254031 Ry :3P 002: 3P -8.890199033 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984400 0.000000 14883.116513 14889.100912 :RTO002: 2 39.161196 0.000000 34991.579968 35030.741164 :RTO003: 3 13.990049 0.000000 0.000000 13.990049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513274 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193485 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547953 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512704 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001883 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000521 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0001883 for atom 1 spin 1) 0.0000880 :BIG check (qbig,qrms,qtot) 0.628D-04 0.803D-04 0.880D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88466 DISTAN 0.0000596 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001346 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 114 :INFO : Reduction 1.0660 Expected 0.2289 Next 0.1796 All 1.1950 :INFO : Bounds 0.416D-01 0.200D+00 0.557D+00 0.416D-01 :DIRM : MEMORY 8/8 RESCALE 4.239 RED 1.066 PRED 0.229 NEXT 0.180 :INFO : DMIXM and Projections 0.416D-01 0.180D+00 :DIRP : |BROYD|= 0.861D-04 |PRATT|= 0.435D-04 ANGLE= 103.5 DEGREES :DIRB : |BROYD|= 0.202D-03 |PRATT|= 0.279D-03 ANGLE= 119.7 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547820 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520117 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512708 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193265 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.885 0.000 0.000 -150.885 partial forces :FOR003: 3.ATOM 15.354 0.000 0.000 -15.354 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.885 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.354 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.885000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.354000000 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 = 0.34251E+00 :EFG001: EFG = 0.43249 *10**21 V / m**2 V20 TOT/SRF= 0.37455 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21625 0.00000 0.00000 -0.21625 0.00000 0.00000 0.00000 -0.21625 0.00000 0.00000 -0.21625 0.00000 0.00000 0.00000 0.43249 0.00000 0.00000 0.43249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59330 *10**21 V / m**2 V20 TOT/SRF= -3.97792 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29665 0.00000 0.00000 2.29665 0.00000 0.00000 0.00000 2.29665 0.00000 0.00000 2.29665 0.00000 0.00000 0.00000 -4.59330 0.00000 0.00000 -4.59330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10770 *10**21 V / m**2 V20 TOT/SRF= -0.09327 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10770 0.00000 0.00000 -0.10770 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.703 0.000 0.000 -701.703 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.367 0.000 0.000 -15.367 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400883E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400883E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045663E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045663E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557085E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557085E-02 :DEN : DENSITY INTEGRALS = -5974.754707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60370 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46601 v5,v5c,v5x -1.37089 -0.60370 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525717 -3.5525717 -3.5445934 -3.5445934 -3.5428440 :EIG00006: -3.5410347 -2.9731723 -2.9728047 -2.1773229 -2.1772704 :EIG00011: -2.1767313 -2.1765765 -2.1758664 -2.1758664 -2.1757346 :EIG00016: -2.1757346 -2.1747667 -2.1747293 -0.4962515 -0.3967105 :EIG00021: -0.0044496 0.0914733 0.1378157 0.1378157 0.1727672 :EIG00026: 0.2340001 0.2340001 0.2735301 0.2925873 0.3472518 :EIG00031: 0.3561805 0.3561805 0.3942905 0.4766512 0.5778562 :EIG00036: 0.5778562 0.6147255 0.7288602 0.7628044 0.8250224 :EIG00041: 0.8250224 0.8257875 0.9272044 1.0980760 1.1368502 :EIG00046: 1.1368502 1.1625088 1.2070576 1.2198472 1.2198472 :EIG00051: 1.3343224 1.3741320 1.5010332 1.5085478 1.5085478 :EIG00056: 1.6338600 1.6338600 1.6412032 1.7080948 1.7080948 :EIG00061: 1.7565346 1.7741869 1.8149402 1.9703965 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124144 0.178301 2.00000000 :BAN00025: 25 0.140238 0.206580 2.00000000 :BAN00026: 26 0.181278 0.244862 2.00000000 :BAN00027: 27 0.208222 0.250069 2.00000000 :BAN00028: 28 0.215901 0.296700 2.00000000 :BAN00029: 29 0.222438 0.315488 2.00000000 :BAN00030: 30 0.231388 0.347253 1.95310527 :BAN00031: 31 0.286370 0.365895 1.89506737 :BAN00032: 32 0.286422 0.369936 1.86364938 :BAN00033: 33 0.322022 0.459917 0.17706147 :BAN00034: 34 0.322783 0.484423 0.11111650 :BAN00035: 35 0.402810 0.577856 0.00000000 :BAN00036: 36 0.402846 0.577992 0.00000000 :BAN00037: 37 0.614726 0.793133 0.00000000 :BAN00038: 38 0.626953 0.816227 0.00000000 :BAN00039: 39 0.691167 0.862957 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84067 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152586 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2207 0.0303 2.1455 4.3358 0.0000 1.3390 1.2504 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1498 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.559650 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631094 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525506359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445247671 Ry :2S 001: 2S -59.371960184 Ry :2PP001: 2P* -51.073918352 Ry :2P 001: 2P -50.156517082 Ry :3S 001: 3S -6.040062201 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.809 0.000 0.000 550.809 :1S 002: 1S -860.281479471 Ry :2S 002: 2S -108.413537297 Ry :2PP002: 2P* -96.770133942 Ry :2P 002: 2P -94.082843778 Ry :3S 002: 3S -13.170304408 Ry :3PP002: 3P* -9.259252970 Ry :3P 002: 3P -8.890197964 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984364 0.000000 14883.116451 14889.100815 :RTO002: 2 39.161162 0.000000 34991.579971 35030.741133 :RTO003: 3 13.990054 0.000000 0.000000 13.990054 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519770 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547820 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520117 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512708 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193265 :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 = 0.0000534 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000280 :DIS : CHARGE DISTANCE ( 0.0002092 for atom 1 spin 1) 0.0000969 :BIG check (qbig,qrms,qtot) 0.697D-04 0.889D-04 0.969D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88470 DISTAN 0.0000620 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001385 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 115 :INFO : Reduction 1.0348 Expected 0.1796 Next 0.1733 All 1.0296 :INFO : Bounds 0.404D-01 0.200D+00 0.577D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 4.339 RED 1.035 PRED 0.180 NEXT 0.173 :INFO : DMIXM and Projections 0.404D-01 0.173D+00 :DIRP : |BROYD|= 0.655D-04 |PRATT|= 0.450D-04 ANGLE= 120.6 DEGREES :DIRB : |BROYD|= 0.190D-03 |PRATT|= 0.279D-03 ANGLE= 134.0 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547644 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520180 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512741 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193257 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304356 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.894 0.000 0.000 -150.894 partial forces :FOR003: 3.ATOM 15.367 0.000 0.000 -15.367 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 -150.894 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.367 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 -150.894000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.367000000 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 = 0.34252E+00 :EFG001: EFG = 0.43129 *10**21 V / m**2 V20 TOT/SRF= 0.37350 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21564 0.00000 0.00000 -0.21564 0.00000 0.00000 0.00000 -0.21564 0.00000 0.00000 -0.21564 0.00000 0.00000 0.00000 0.43129 0.00000 0.00000 0.43129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59352 *10**21 V / m**2 V20 TOT/SRF= -3.97810 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29676 0.00000 0.00000 2.29676 0.00000 0.00000 0.00000 2.29676 0.00000 0.00000 2.29676 0.00000 0.00000 0.00000 -4.59352 0.00000 0.00000 -4.59352 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10772 *10**21 V / m**2 V20 TOT/SRF= -0.09329 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10772 0.00000 0.00000 -0.10772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.690 0.000 0.000 -701.690 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.379 0.000 0.000 -15.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400903E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400903E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045613E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045613E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557182E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557182E-02 :DEN : DENSITY INTEGRALS = -5974.754892 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60370 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54207 -0.46601 v5,v5c,v5x -1.37089 -0.60370 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525725 -3.5525725 -3.5445942 -3.5445942 -3.5428390 :EIG00006: -3.5410297 -2.9731760 -2.9728084 -2.1773201 -2.1772676 :EIG00011: -2.1767286 -2.1765737 -2.1758635 -2.1758635 -2.1757317 :EIG00016: -2.1757317 -2.1747638 -2.1747263 -0.4962498 -0.3967091 :EIG00021: -0.0044500 0.0914736 0.1378186 0.1378186 0.1727672 :EIG00026: 0.2340022 0.2340022 0.2735325 0.2925913 0.3472508 :EIG00031: 0.3561827 0.3561827 0.3942894 0.4766508 0.5778571 :EIG00036: 0.5778571 0.6147261 0.7288608 0.7628050 0.8250211 :EIG00041: 0.8250211 0.8257893 0.9272038 1.0980728 1.1368501 :EIG00046: 1.1368501 1.1625075 1.2070568 1.2198469 1.2198469 :EIG00051: 1.3343220 1.3741335 1.5010324 1.5085463 1.5085463 :EIG00056: 1.6338591 1.6338591 1.6412060 1.7080953 1.7080953 :EIG00061: 1.7565345 1.7741894 1.8149389 1.9703937 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124145 0.178303 2.00000000 :BAN00025: 25 0.140240 0.206582 2.00000000 :BAN00026: 26 0.181279 0.244865 2.00000000 :BAN00027: 27 0.208223 0.250070 2.00000000 :BAN00028: 28 0.215904 0.296703 2.00000000 :BAN00029: 29 0.222439 0.315491 2.00000000 :BAN00030: 30 0.231389 0.347252 1.95310202 :BAN00031: 31 0.286372 0.365898 1.89508371 :BAN00032: 32 0.286424 0.369938 1.86364569 :BAN00033: 33 0.322025 0.459918 0.17705243 :BAN00034: 34 0.322786 0.484422 0.11111615 :BAN00035: 35 0.402811 0.577857 0.00000000 :BAN00036: 36 0.402847 0.577993 0.00000000 :BAN00037: 37 0.614726 0.793133 0.00000000 :BAN00038: 38 0.626952 0.816228 0.00000000 :BAN00039: 39 0.691167 0.862958 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84067 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152573 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2207 0.0303 2.1455 4.3358 0.0000 1.3390 1.2504 1.2239 2.4074 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1498 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.561424 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6080 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631117 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525408314 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445247239 Ry :2S 001: 2S -59.371962800 Ry :2PP001: 2P* -51.073920720 Ry :2P 001: 2P -50.156519472 Ry :3S 001: 3S -6.040061327 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.819 0.000 0.000 550.819 :1S 002: 1S -860.281475435 Ry :2S 002: 2S -108.413533620 Ry :2PP002: 2P* -96.770130212 Ry :2P 002: 2P -94.082840055 Ry :3S 002: 3S -13.170301379 Ry :3PP002: 3P* -9.259249966 Ry :3P 002: 3P -8.890194979 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984334 0.000000 14883.116475 14889.100809 :RTO002: 2 39.161104 0.000000 34991.579957 35030.741061 :RTO003: 3 13.990071 0.000000 0.000000 13.990071 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519906 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517652 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547644 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520180 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512741 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193257 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000526 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000338 :DIS : CHARGE DISTANCE ( 0.0002276 for atom 1 spin 1) 0.0001047 :BIG check (qbig,qrms,qtot) 0.759D-04 0.964D-04 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88472 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001432 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 116 :INFO : Reduction 1.0404 Expected 0.1733 Next 0.1438 All 1.0339 :INFO : Bounds 0.390D-01 0.200D+00 0.695D+00 0.390D-01 :DIRM : MEMORY 8/8 RESCALE 4.400 RED 1.040 PRED 0.173 NEXT 0.144 :INFO : DMIXM and Projections 0.390D-01 0.144D+00 :DIRP : |BROYD|= 0.204D-03 |PRATT|= 0.462D-04 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.715D-03 |PRATT|= 0.279D-03 ANGLE= 25.0 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548400 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519996 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512617 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193187 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.871 0.000 0.000 -150.871 partial forces :FOR003: 3.ATOM 15.379 0.000 0.000 -15.379 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 -150.871 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.379 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 -150.871000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.379000000 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 = 0.34252E+00 :EFG001: EFG = 0.44004 *10**21 V / m**2 V20 TOT/SRF= 0.38108 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22002 0.00000 0.00000 -0.22002 0.00000 0.00000 0.00000 -0.22002 0.00000 0.00000 -0.22002 0.00000 0.00000 0.00000 0.44004 0.00000 0.00000 0.44004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59190 *10**21 V / m**2 V20 TOT/SRF= -3.97670 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29595 0.00000 0.00000 2.29595 0.00000 0.00000 0.00000 2.29595 0.00000 0.00000 2.29595 0.00000 0.00000 0.00000 -4.59190 0.00000 0.00000 -4.59190 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10769 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10769 0.00000 0.00000 -0.10769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.676 0.000 0.000 -701.676 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.377 0.000 0.000 -15.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400692E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400692E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045778E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045778E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557119E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557119E-02 :DEN : DENSITY INTEGRALS = -5974.754335 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60368 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46601 v5,v5c,v5x -1.37089 -0.60368 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525602 -3.5525602 -3.5445819 -3.5445819 -3.5428630 :EIG00006: -3.5410537 -2.9731689 -2.9728013 -2.1773288 -2.1772763 :EIG00011: -2.1767372 -2.1765823 -2.1758730 -2.1758730 -2.1757412 :EIG00016: -2.1757412 -2.1747736 -2.1747361 -0.4962489 -0.3967086 :EIG00021: -0.0044474 0.0914828 0.1378139 0.1378139 0.1727806 :EIG00026: 0.2340003 0.2340003 0.2735228 0.2925783 0.3472663 :EIG00031: 0.3561784 0.3561784 0.3943055 0.4766533 0.5778553 :EIG00036: 0.5778553 0.6147280 0.7288669 0.7628033 0.8250269 :EIG00041: 0.8250269 0.8257868 0.9272057 1.0980786 1.1368531 :EIG00046: 1.1368531 1.1625107 1.2070593 1.2198499 1.2198499 :EIG00051: 1.3343255 1.3741341 1.5010378 1.5085507 1.5085507 :EIG00056: 1.6338633 1.6338633 1.6412051 1.7080977 1.7080977 :EIG00061: 1.7565347 1.7741861 1.8149453 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124151 0.178304 2.00000000 :BAN00025: 25 0.140238 0.206579 2.00000000 :BAN00026: 26 0.181281 0.244862 2.00000000 :BAN00027: 27 0.208227 0.250076 2.00000000 :BAN00028: 28 0.215901 0.296692 2.00000000 :BAN00029: 29 0.222443 0.315482 2.00000000 :BAN00030: 30 0.231392 0.347267 1.95312505 :BAN00031: 31 0.286371 0.365894 1.89497355 :BAN00032: 32 0.286424 0.369934 1.86365220 :BAN00033: 33 0.322017 0.459917 0.17712403 :BAN00034: 34 0.322778 0.484426 0.11112517 :BAN00035: 35 0.402811 0.577855 0.00000000 :BAN00036: 36 0.402847 0.577992 0.00000000 :BAN00037: 37 0.614728 0.793136 0.00000000 :BAN00038: 38 0.626955 0.816231 0.00000000 :BAN00039: 39 0.691167 0.862961 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84068 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152596 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2207 0.0303 2.1455 4.3358 0.0000 1.3391 1.2503 1.2238 2.4075 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1498 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.550490 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852044 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631237 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619351 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129541 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525545566 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445238569 Ry :2S 001: 2S -59.371956136 Ry :2PP001: 2P* -51.073913679 Ry :2P 001: 2P -50.156512464 Ry :3S 001: 3S -6.040060961 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.778 0.000 0.000 550.778 :1S 002: 1S -860.281498784 Ry :2S 002: 2S -108.413553183 Ry :2PP002: 2P* -96.770150484 Ry :2P 002: 2P -94.082860234 Ry :3S 002: 3S -13.170311439 Ry :3PP002: 3P* -9.259259908 Ry :3P 002: 3P -8.890204731 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984355 0.000000 14883.116150 14889.100504 :RTO002: 2 39.161206 0.000000 34991.580269 35030.741476 :RTO003: 3 13.990033 0.000000 0.000000 13.990033 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519602 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513303 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193510 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548400 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519996 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512617 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193187 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001968 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000560 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000318 :DIS : CHARGE DISTANCE ( 0.0001968 for atom 1 spin 1) 0.0000949 :BIG check (qbig,qrms,qtot) 0.656D-04 0.845D-04 0.949D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88476 DISTAN 0.0000546 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001205 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 117 :INFO : Reduction 0.8415 Expected 0.1438 Next 0.1493 All 0.8418 :INFO : Bounds 0.464D-01 0.200D+00 0.670D+00 0.464D-01 :DIRM : MEMORY 8/8 RESCALE 4.462 RED 0.842 PRED 0.144 NEXT 0.149 :INFO : DMIXM and Projections 0.464D-01 0.149D+00 :DIRP : |BROYD|= 0.123D-03 |PRATT|= 0.468D-04 ANGLE= 37.1 DEGREES :DIRB : |BROYD|= 0.604D-03 |PRATT|= 0.279D-03 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548747 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512589 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193140 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.898 0.000 0.000 -150.898 partial forces :FOR003: 3.ATOM 15.377 0.000 0.000 -15.377 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 -150.898 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.377 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 -150.898000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.377000000 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 = 0.34252E+00 :EFG001: EFG = 0.44651 *10**21 V / m**2 V20 TOT/SRF= 0.38669 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22325 0.00000 0.00000 -0.22325 0.00000 0.00000 0.00000 -0.22325 0.00000 0.00000 -0.22325 0.00000 0.00000 0.00000 0.44651 0.00000 0.00000 0.44651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59189 *10**21 V / m**2 V20 TOT/SRF= -3.97669 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29594 0.00000 0.00000 2.29594 0.00000 0.00000 0.00000 2.29594 0.00000 0.00000 2.29594 0.00000 0.00000 0.00000 -4.59189 0.00000 0.00000 -4.59189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.799 0.000 0.000 -701.799 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.376 0.000 0.000 -15.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400406E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400406E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045796E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045796E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557105E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557105E-02 :DEN : DENSITY INTEGRALS = -5974.754381 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60367 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46601 v5,v5c,v5x -1.37088 -0.60367 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525503 -3.5525503 -3.5445719 -3.5445719 -3.5428827 :EIG00006: -3.5410734 -2.9731658 -2.9727982 -2.1773302 -2.1772777 :EIG00011: -2.1767386 -2.1765837 -2.1758745 -2.1758745 -2.1757427 :EIG00016: -2.1757427 -2.1747751 -2.1747376 -0.4962483 -0.3967079 :EIG00021: -0.0044458 0.0914896 0.1378096 0.1378096 0.1727906 :EIG00026: 0.2339983 0.2339983 0.2735146 0.2925675 0.3472786 :EIG00031: 0.3561744 0.3561744 0.3943181 0.4766558 0.5778538 :EIG00036: 0.5778538 0.6147292 0.7288716 0.7628009 0.8250306 :EIG00041: 0.8250306 0.8257841 0.9272066 1.0980824 1.1368544 :EIG00046: 1.1368544 1.1625121 1.2070619 1.2198518 1.2198518 :EIG00051: 1.3343280 1.3741342 1.5010417 1.5085537 1.5085537 :EIG00056: 1.6338657 1.6338657 1.6412037 1.7080985 1.7080985 :EIG00061: 1.7565340 1.7741829 1.8149496 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124155 0.178306 2.00000000 :BAN00025: 25 0.140236 0.206576 2.00000000 :BAN00026: 26 0.181283 0.244859 2.00000000 :BAN00027: 27 0.208229 0.250080 2.00000000 :BAN00028: 28 0.215898 0.296683 2.00000000 :BAN00029: 29 0.222446 0.315475 2.00000000 :BAN00030: 30 0.231394 0.347279 1.95314351 :BAN00031: 31 0.286369 0.365890 1.89488371 :BAN00032: 32 0.286424 0.369931 1.86365831 :BAN00033: 33 0.322010 0.459917 0.17718218 :BAN00034: 34 0.322771 0.484429 0.11113229 :BAN00035: 35 0.402810 0.577854 0.00000000 :BAN00036: 36 0.402846 0.577990 0.00000000 :BAN00037: 37 0.614729 0.793137 0.00000000 :BAN00038: 38 0.626957 0.816234 0.00000000 :BAN00039: 39 0.691167 0.862962 0.00000000 Energy to separate low and high energystates: -0.05445 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84068 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152617 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2208 0.0303 2.1455 4.3358 0.0000 1.3391 1.2502 1.2238 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1499 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.541501 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852038 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4572 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.631190 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619346 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129540 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525558710 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445223267 Ry :2S 001: 2S -59.371948109 Ry :2PP001: 2P* -51.073904701 Ry :2P 001: 2P -50.156503571 Ry :3S 001: 3S -6.040060768 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.848 0.000 0.000 550.848 :1S 002: 1S -860.281505765 Ry :2S 002: 2S -108.413558813 Ry :2PP002: 2P* -96.770156391 Ry :2P 002: 2P -94.082866105 Ry :3S 002: 3S -13.170313139 Ry :3PP002: 3P* -9.259261575 Ry :3P 002: 3P -8.890206324 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984380 0.000000 14883.115784 14889.100164 :RTO002: 2 39.161218 0.000000 34991.580393 35030.741611 :RTO003: 3 13.990015 0.000000 0.000000 13.990015 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7519401 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513250 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193457 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548747 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512589 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193140 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001701 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000531 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000309 :DIS : CHARGE DISTANCE ( 0.0001701 for atom 1 spin 1) 0.0000847 :BIG check (qbig,qrms,qtot) 0.567D-04 0.738D-04 0.847D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88481 DISTAN 0.0000464 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001010 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 118 :INFO : Reduction 0.8442 Expected 0.1493 Next 0.0877 All 0.8383 :INFO : Bounds 0.553D-01 0.200D+00 0.114D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.488 RED 0.844 PRED 0.149 NEXT 0.088 :INFO : DMIXM and Projections 0.553D-01 0.877D-01 :DIRP : |BROYD|= 0.354D-03 |PRATT|= 0.477D-04 ANGLE= 33.1 DEGREES :DIRB : |BROYD|= 0.194D-02 |PRATT|= 0.280D-03 ANGLE= 20.5 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519702 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193059 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.951 0.000 0.000 -150.951 partial forces :FOR003: 3.ATOM 15.376 0.000 0.000 -15.376 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 -150.951 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.376 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 -150.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.376000000 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 = 0.34250E+00 :EFG001: EFG = 0.46294 *10**21 V / m**2 V20 TOT/SRF= 0.40092 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23147 0.00000 0.00000 -0.23147 0.00000 0.00000 0.00000 -0.23147 0.00000 0.00000 -0.23147 0.00000 0.00000 0.00000 0.46294 0.00000 0.00000 0.46294 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59559 *10**21 V / m**2 V20 TOT/SRF= -3.97989 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 -4.59559 0.00000 0.00000 -4.59559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.571 0.000 0.000 -702.571 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.354 0.000 0.000 -15.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557022E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557022E-02 :DEN : DENSITY INTEGRALS = -5974.755761 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60366 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07610 0.54211 -0.46602 v5,v5c,v5x -1.37087 -0.60366 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67548 v5,v5c,v5x 0.00288 0.67837 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525254 -3.5525254 -3.5445468 -3.5445468 -3.5429429 :EIG00006: -3.5411337 -2.9731598 -2.9727922 -2.1773196 -2.1772671 :EIG00011: -2.1767278 -2.1765729 -2.1758623 -2.1758623 -2.1757305 :EIG00016: -2.1757305 -2.1747624 -2.1747249 -0.4962500 -0.3967071 :EIG00021: -0.0044426 0.0915036 0.1377917 0.1377917 0.1728122 :EIG00026: 0.2339883 0.2339883 0.2734886 0.2925320 0.3473093 :EIG00031: 0.3561585 0.3561585 0.3943493 0.4766649 0.5778487 :EIG00036: 0.5778487 0.6147303 0.7288808 0.7627908 0.8250393 :EIG00041: 0.8250393 0.8257725 0.9272077 1.0980947 1.1368544 :EIG00046: 1.1368544 1.1625142 1.2070721 1.2198554 1.2198554 :EIG00051: 1.3343341 1.3741309 1.5010511 1.5085624 1.5085624 :EIG00056: 1.6338707 1.6338707 1.6411925 1.7080959 1.7080959 :EIG00061: 1.7565292 1.7741689 1.8149595 1.9704133 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124163 0.178306 2.00000000 :BAN00025: 25 0.140227 0.206566 2.00000000 :BAN00026: 26 0.181282 0.244846 2.00000000 :BAN00027: 27 0.208233 0.250084 2.00000000 :BAN00028: 28 0.215884 0.296651 2.00000000 :BAN00029: 29 0.222449 0.315452 2.00000000 :BAN00030: 30 0.231396 0.347310 1.95319417 :BAN00031: 31 0.286357 0.365875 1.89463223 :BAN00032: 32 0.286419 0.369916 1.86368262 :BAN00033: 33 0.321984 0.459914 0.17734214 :BAN00034: 34 0.322746 0.484438 0.11114883 :BAN00035: 35 0.402806 0.577849 0.00000000 :BAN00036: 36 0.402841 0.577986 0.00000000 :BAN00037: 37 0.614730 0.793140 0.00000000 :BAN00038: 38 0.626962 0.816238 0.00000000 :BAN00039: 39 0.691164 0.862960 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84069 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152703 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2208 0.0303 2.1455 4.3358 0.0000 1.3393 1.2499 1.2236 2.4080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1499 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.515068 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.630495 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129532 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525449663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445163381 Ry :2S 001: 2S -59.371917971 Ry :2PP001: 2P* -51.073870715 Ry :2P 001: 2P -50.156469931 Ry :3S 001: 3S -6.040063338 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.341 0.000 0.000 551.341 :1S 002: 1S -860.281489507 Ry :2S 002: 2S -108.413544317 Ry :2PP002: 2P* -96.770141671 Ry :2P 002: 2P -94.082851417 Ry :3S 002: 3S -13.170300797 Ry :3PP002: 3P* -9.259249318 Ry :3P 002: 3P -8.890194130 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984532 0.000000 14883.114523 14889.099054 :RTO002: 2 39.161126 0.000000 34991.580257 35030.741383 :RTO003: 3 13.989987 0.000000 0.000000 13.989987 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518956 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512926 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193244 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519702 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193059 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000709 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000197 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000709 for atom 1 spin 1) 0.0000362 :BIG check (qbig,qrms,qtot) 0.236D-04 0.309D-04 0.362D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88494 DISTAN 0.0000204 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000400 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.449D+01 :INFO : Number of Memory Steps 8 Skipping 119 :INFO : Reduction 0.4181 Expected 0.0877 Next 0.2066 All 0.3976 :INFO : Bounds 0.111D+00 0.200D+00 0.484D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 4.493 RED 0.418 PRED 0.088 NEXT 0.207 :INFO : DMIXM and Projections 0.111D+00 0.207D+00 :DIRP : |BROYD|= 0.472D-04 |PRATT|= 0.420D-04 ANGLE= 30.8 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.222D-03 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549132 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519675 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512702 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193057 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304384 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.230 0.000 0.000 -151.230 partial forces :FOR003: 3.ATOM 15.354 0.000 0.000 -15.354 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.230 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.354 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.230000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.354000000 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 = 0.34250E+00 :EFG001: EFG = 0.46509 *10**21 V / m**2 V20 TOT/SRF= 0.40278 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23255 0.00000 0.00000 -0.23255 0.00000 0.00000 0.00000 -0.23255 0.00000 0.00000 -0.23255 0.00000 0.00000 0.00000 0.46509 0.00000 0.00000 0.46509 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59647 *10**21 V / m**2 V20 TOT/SRF= -3.98066 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29823 0.00000 0.00000 2.29823 0.00000 0.00000 0.00000 2.29823 0.00000 0.00000 2.29823 0.00000 0.00000 0.00000 -4.59647 0.00000 0.00000 -4.59647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.757 0.000 0.000 -702.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.339 0.000 0.000 -15.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399336E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399336E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556961E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556961E-02 :DEN : DENSITY INTEGRALS = -5974.755927 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60366 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07610 0.54212 -0.46602 v5,v5c,v5x -1.37087 -0.60366 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525243 -3.5525243 -3.5445457 -3.5445457 -3.5429534 :EIG00006: -3.5411443 -2.9731577 -2.9727901 -2.1773172 -2.1772647 :EIG00011: -2.1767254 -2.1765705 -2.1758595 -2.1758595 -2.1757276 :EIG00016: -2.1757276 -2.1747593 -2.1747219 -0.4962513 -0.3967076 :EIG00021: -0.0044421 0.0915036 0.1377872 0.1377872 0.1728126 :EIG00026: 0.2339854 0.2339854 0.2734838 0.2925249 0.3473110 :EIG00031: 0.3561546 0.3561546 0.3943511 0.4766667 0.5778474 :EIG00036: 0.5778474 0.6147301 0.7288803 0.7627890 0.8250408 :EIG00041: 0.8250408 0.8257701 0.9272080 1.0980981 1.1368540 :EIG00046: 1.1368540 1.1625152 1.2070745 1.2198559 1.2198559 :EIG00051: 1.3343351 1.3741296 1.5010521 1.5085642 1.5085642 :EIG00056: 1.6338716 1.6338716 1.6411887 1.7080948 1.7080948 :EIG00061: 1.7565288 1.7741657 1.8149609 1.9704161 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124163 0.178305 2.00000000 :BAN00025: 25 0.140224 0.206564 2.00000000 :BAN00026: 26 0.181281 0.244842 2.00000000 :BAN00027: 27 0.208232 0.250082 2.00000000 :BAN00028: 28 0.215880 0.296644 2.00000000 :BAN00029: 29 0.222447 0.315448 2.00000000 :BAN00030: 30 0.231395 0.347312 1.95319947 :BAN00031: 31 0.286353 0.365871 1.89460344 :BAN00032: 32 0.286416 0.369912 1.86368827 :BAN00033: 33 0.321979 0.459913 0.17736002 :BAN00034: 34 0.322740 0.484439 0.11114881 :BAN00035: 35 0.402803 0.577847 0.00000000 :BAN00036: 36 0.402839 0.577984 0.00000000 :BAN00037: 37 0.614730 0.793141 0.00000000 :BAN00038: 38 0.626963 0.816238 0.00000000 :BAN00039: 39 0.691163 0.862959 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84069 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152732 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2208 0.0303 2.1455 4.3358 0.0000 1.3393 1.2499 1.2236 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1499 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.511486 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4571 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.630307 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619318 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129531 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525478110 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445159137 Ry :2S 001: 2S -59.371916235 Ry :2PP001: 2P* -51.073868620 Ry :2P 001: 2P -50.156467868 Ry :3S 001: 3S -6.040065933 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.451 0.000 0.000 551.451 :1S 002: 1S -860.281483745 Ry :2S 002: 2S -108.413539365 Ry :2PP002: 2P* -96.770136571 Ry :2P 002: 2P -94.082846338 Ry :3S 002: 3S -13.170297879 Ry :3PP002: 3P* -9.259246428 Ry :3P 002: 3P -8.890191282 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984571 0.000000 14883.114344 14889.098915 :RTO002: 2 39.161118 0.000000 34991.580134 35030.741252 :RTO003: 3 13.989978 0.000000 0.000000 13.989978 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518511 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519240 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193175 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549132 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519675 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512702 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193057 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000519 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000116 :DIS : CHARGE DISTANCE ( 0.0000519 for atom 1 spin 1) 0.0000248 :BIG check (qbig,qrms,qtot) 0.173D-04 0.222D-04 0.248D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000317 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.493D+01 :INFO : Number of Memory Steps 8 Skipping 120 :INFO : Reduction 0.7834 Expected 0.2066 Next 0.1938 All 0.7925 :INFO : Bounds 0.140D+00 0.200D+00 0.516D+00 0.140D+00 :DIRM : MEMORY 8/8 RESCALE 4.927 RED 0.783 PRED 0.207 NEXT 0.194 :INFO : DMIXM and Projections 0.140D+00 0.194D+00 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.449D-04 ANGLE= 32.7 DEGREES :DIRB : |BROYD|= 0.910D-03 |PRATT|= 0.223D-03 ANGLE= 18.5 DEGREES MSEC1 MIXING SCHEME WITH 0.140 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549451 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519589 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512666 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193019 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304390 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.306 0.000 0.000 -151.306 partial forces :FOR003: 3.ATOM 15.339 0.000 0.000 -15.339 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 -151.306 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.339 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 -151.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.339000000 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 = 0.34249E+00 :EFG001: EFG = 0.47447 *10**21 V / m**2 V20 TOT/SRF= 0.41090 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23723 0.00000 0.00000 -0.23723 0.00000 0.00000 0.00000 -0.23723 0.00000 0.00000 -0.23723 0.00000 0.00000 0.00000 0.47447 0.00000 0.00000 0.47447 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59846 *10**21 V / m**2 V20 TOT/SRF= -3.98238 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29923 0.00000 0.00000 2.29923 0.00000 0.00000 0.00000 2.29923 0.00000 0.00000 2.29923 0.00000 0.00000 0.00000 -4.59846 0.00000 0.00000 -4.59846 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.166 0.000 0.000 -703.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.299 0.000 0.000 -15.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399300E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399300E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045385E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045385E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556749E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556749E-02 :DEN : DENSITY INTEGRALS = -5974.756425 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525087 -3.5525087 -3.5445299 -3.5445299 -3.5429844 :EIG00006: -3.5411752 -2.9731521 -2.9727844 -2.1773154 -2.1772628 :EIG00011: -2.1767235 -2.1765686 -2.1758566 -2.1758566 -2.1757247 :EIG00016: -2.1757247 -2.1747562 -2.1747187 -0.4962540 -0.3967088 :EIG00021: -0.0044389 0.0915111 0.1377771 0.1377771 0.1728254 :EIG00026: 0.2339793 0.2339793 0.2734712 0.2925061 0.3473292 :EIG00031: 0.3561465 0.3561465 0.3943702 0.4766727 0.5778449 :EIG00036: 0.5778449 0.6147302 0.7288842 0.7627845 0.8250477 :EIG00041: 0.8250477 0.8257627 0.9272095 1.0981085 1.1368542 :EIG00046: 1.1368542 1.1625195 1.2070817 1.2198583 1.2198583 :EIG00051: 1.3343389 1.3741261 1.5010575 1.5085710 1.5085710 :EIG00056: 1.6338755 1.6338755 1.6411796 1.7080940 1.7080940 :EIG00061: 1.7565277 1.7741560 1.8149688 1.9704253 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140218 0.206560 2.00000000 :BAN00026: 26 0.181280 0.244835 2.00000000 :BAN00027: 27 0.208233 0.250086 2.00000000 :BAN00028: 28 0.215873 0.296628 2.00000000 :BAN00029: 29 0.222442 0.315436 2.00000000 :BAN00030: 30 0.231396 0.347330 1.95322904 :BAN00031: 31 0.286347 0.365863 1.89446522 :BAN00032: 32 0.286414 0.369904 1.86370130 :BAN00033: 33 0.321966 0.459912 0.17744590 :BAN00034: 34 0.322728 0.484445 0.11115855 :BAN00035: 35 0.402803 0.577845 0.00000000 :BAN00036: 36 0.402838 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862957 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152772 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4125 6.4813 6.2209 0.0303 2.1455 4.3358 0.0000 1.3394 1.2497 1.2235 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4152 0.1351 6.1500 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.497332 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851986 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1249 1.6079 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.629825 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129529 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525458836 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9599013258 = 26.1239388271 sum_i Sigma_oo(i)*n(i)/2= 81.6048369122 *n/2= 81.6136307726 :EORB -0.684085671014 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445139670 Ry :2S 001: 2S -59.371901242 Ry :2PP001: 2P* -51.073852855 Ry :2P 001: 2P -50.156452174 Ry :3S 001: 3S -6.040065045 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.684 0.000 0.000 551.684 :1S 002: 1S -860.281478478 Ry :2S 002: 2S -108.413534750 Ry :2PP002: 2P* -96.770131836 Ry :2P 002: 2P -94.082841620 Ry :3S 002: 3S -13.170295168 Ry :3PP002: 3P* -9.259243744 Ry :3P 002: 3P -8.890188637 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984666 0.000000 14883.113747 14889.098413 :RTO002: 2 39.161169 0.000000 34991.579869 35030.741038 :RTO003: 3 13.989955 0.000000 0.000000 13.989955 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512720 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193034 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549451 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519589 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512666 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193019 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000141 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000051 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000037 :DIS : CHARGE DISTANCE ( 0.0000141 for atom 1 spin 1) 0.0000076 :BIG check (qbig,qrms,qtot) 0.471D-05 0.632D-05 0.764D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000043 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000045 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 121 :INFO : Reduction 0.2169 Expected 0.1938 Next 0.5472 All 0.1482 :INFO : Bounds 0.279D+00 0.200D+00 0.183D+00 0.183D+00 :DIRM : MEMORY 8/8 RESCALE 4.720 RED 0.217 PRED 0.194 NEXT 0.547 :INFO : DMIXM and Projections 0.183D+00 0.547D+00 :DIRP : |BROYD|= 0.542D-04 |PRATT|= 0.153D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.152D-03 |PRATT|= 0.432D-04 ANGLE= 26.1 DEGREES MSEC1 MIXING SCHEME WITH 0.183 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512652 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.482 0.000 0.000 -151.482 partial forces :FOR003: 3.ATOM 15.299 0.000 0.000 -15.299 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 -151.482 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.299 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 -151.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.299000000 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 = 0.34249E+00 :EFG001: EFG = 0.47482 *10**21 V / m**2 V20 TOT/SRF= 0.41120 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23741 0.00000 0.00000 -0.23741 0.00000 0.00000 0.00000 -0.23741 0.00000 0.00000 -0.23741 0.00000 0.00000 0.00000 0.47482 0.00000 0.00000 0.47482 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59925 *10**21 V / m**2 V20 TOT/SRF= -3.98307 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29963 0.00000 0.00000 2.29963 0.00000 0.00000 0.00000 2.29963 0.00000 0.00000 2.29963 0.00000 0.00000 0.00000 -4.59925 0.00000 0.00000 -4.59925 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.223 0.000 0.000 -703.223 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.286 0.000 0.000 -15.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399604E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399604E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045300E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045300E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556684E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556684E-02 :DEN : DENSITY INTEGRALS = -5974.756491 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07613 0.54216 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525075 -3.5525075 -3.5445287 -3.5445287 -3.5429857 :EIG00006: -3.5411766 -2.9731528 -2.9727852 -2.1773141 -2.1772616 :EIG00011: -2.1767222 -2.1765674 -2.1758549 -2.1758549 -2.1757231 :EIG00016: -2.1757231 -2.1747544 -2.1747169 -0.4962543 -0.3967089 :EIG00021: -0.0044382 0.0915114 0.1377767 0.1377767 0.1728265 :EIG00026: 0.2339790 0.2339790 0.2734711 0.2925054 0.3473303 :EIG00031: 0.3561462 0.3561462 0.3943718 0.4766737 0.5778448 :EIG00036: 0.5778448 0.6147301 0.7288838 0.7627844 0.8250486 :EIG00041: 0.8250486 0.8257621 0.9272095 1.0981096 1.1368539 :EIG00046: 1.1368539 1.1625206 1.2070830 1.2198584 1.2198584 :EIG00051: 1.3343392 1.3741256 1.5010575 1.5085720 1.5085720 :EIG00056: 1.6338758 1.6338758 1.6411780 1.7080939 1.7080939 :EIG00061: 1.7565279 1.7741549 1.8149699 1.9704263 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140218 0.206561 2.00000000 :BAN00026: 26 0.181280 0.244834 2.00000000 :BAN00027: 27 0.208233 0.250086 2.00000000 :BAN00028: 28 0.215873 0.296627 2.00000000 :BAN00029: 29 0.222442 0.315436 2.00000000 :BAN00030: 30 0.231396 0.347331 1.95323060 :BAN00031: 31 0.286347 0.365863 1.89445857 :BAN00032: 32 0.286415 0.369903 1.86370194 :BAN00033: 33 0.321966 0.459913 0.17744981 :BAN00034: 34 0.322728 0.484446 0.11115908 :BAN00035: 35 0.402803 0.577845 0.00000000 :BAN00036: 36 0.402839 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862956 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153634 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.425498 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851691 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621489 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525798918 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445145374 Ry :2S 001: 2S -59.371903780 Ry :2PP001: 2P* -51.073855791 Ry :2P 001: 2P -50.156455074 Ry :3S 001: 3S -6.040064670 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.717 0.000 0.000 551.717 :1S 002: 1S -860.281474492 Ry :2S 002: 2S -108.413531260 Ry :2PP002: 2P* -96.770128238 Ry :2P 002: 2P -94.082838036 Ry :3S 002: 3S -13.170293488 Ry :3PP002: 3P* -9.259242087 Ry :3P 002: 3P -8.890187018 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984392 0.000000 14883.113728 14889.098120 :RTO002: 2 39.160351 0.000000 34991.579684 35030.740035 :RTO003: 3 13.989918 0.000000 0.000000 13.989918 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509637 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528258 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191644 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512652 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006996 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002650 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001280 :DIS : CHARGE DISTANCE ( 0.0006996 for atom 1 spin 1) 0.0003642 :BIG check (qbig,qrms,qtot) 0.233D-03 0.310D-03 0.364D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000594 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001713 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.484D+01 :INFO : Number of Memory Steps 8 Skipping 122 :INFO : Reduction 28.7488 Expected 0.5472 Next 0.0242 All 35.9720 :INFO : Bounds 0.914D-01 0.200D+00 0.413D+01 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 4.844 RED 28.749 PRED 0.547 NEXT 0.024 :INFO : DMIXM and Projections 0.914D-01 0.242D-01 :DIRP : |BROYD|= 0.394D-04 |PRATT|= 0.109D-03 ANGLE= 87.6 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.779D-03 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549426 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519607 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193018 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299192 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.506 0.000 0.000 -151.506 partial forces :FOR003: 3.ATOM 15.286 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.506 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.506000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.286000000 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 = 0.34249E+00 :EFG001: EFG = 0.47433 *10**21 V / m**2 V20 TOT/SRF= 0.41078 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23717 0.00000 0.00000 -0.23717 0.00000 0.00000 0.00000 -0.23717 0.00000 0.00000 -0.23717 0.00000 0.00000 0.00000 0.47433 0.00000 0.00000 0.47433 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59860 *10**21 V / m**2 V20 TOT/SRF= -3.98251 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29930 0.00000 0.00000 2.29930 0.00000 0.00000 0.00000 2.29930 0.00000 0.00000 2.29930 0.00000 0.00000 0.00000 -4.59860 0.00000 0.00000 -4.59860 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.168 0.000 0.000 -703.168 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.296 0.000 0.000 -15.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045367E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045367E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556734E-02 :DEN : DENSITY INTEGRALS = -5974.756432 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525084 -3.5525084 -3.5445297 -3.5445297 -3.5429837 :EIG00006: -3.5411745 -2.9731525 -2.9727848 -2.1773152 -2.1772627 :EIG00011: -2.1767233 -2.1765684 -2.1758563 -2.1758563 -2.1757245 :EIG00016: -2.1757245 -2.1747559 -2.1747184 -0.4962540 -0.3967088 :EIG00021: -0.0044387 0.0915112 0.1377774 0.1377774 0.1728257 :EIG00026: 0.2339795 0.2339795 0.2734717 0.2925066 0.3473293 :EIG00031: 0.3561468 0.3561468 0.3943705 0.4766728 0.5778450 :EIG00036: 0.5778450 0.6147301 0.7288841 0.7627847 0.8250478 :EIG00041: 0.8250478 0.8257628 0.9272095 1.0981085 1.1368541 :EIG00046: 1.1368541 1.1625197 1.2070818 1.2198583 1.2198583 :EIG00051: 1.3343389 1.3741260 1.5010574 1.5085711 1.5085711 :EIG00056: 1.6338755 1.6338755 1.6411794 1.7080941 1.7080941 :EIG00061: 1.7565278 1.7741560 1.8149690 1.9704253 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140219 0.206561 2.00000000 :BAN00026: 26 0.181280 0.244835 2.00000000 :BAN00027: 27 0.208233 0.250086 2.00000000 :BAN00028: 28 0.215874 0.296628 2.00000000 :BAN00029: 29 0.222442 0.315437 2.00000000 :BAN00030: 30 0.231396 0.347330 1.95322894 :BAN00031: 31 0.286348 0.365863 1.89446624 :BAN00032: 32 0.286415 0.369904 1.86370098 :BAN00033: 33 0.321967 0.459912 0.17744514 :BAN00034: 34 0.322728 0.484445 0.11115871 :BAN00035: 35 0.402803 0.577845 0.00000000 :BAN00036: 36 0.402839 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862957 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153633 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.426414 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621612 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000007 :SUM : SUM OF EIGENVALUES = -94.525815700 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445141899 Ry :2S 001: 2S -59.371902182 Ry :2PP001: 2P* -51.073853961 Ry :2P 001: 2P -50.156453265 Ry :3S 001: 3S -6.040064650 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.685 0.000 0.000 551.685 :1S 002: 1S -860.281477733 Ry :2S 002: 2S -108.413534090 Ry :2PP002: 2P* -96.770131155 Ry :2P 002: 2P -94.082840941 Ry :3S 002: 3S -13.170294903 Ry :3PP002: 3P* -9.259243484 Ry :3P 002: 3P -8.890188386 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984386 0.000000 14883.113761 14889.098147 :RTO002: 2 39.160348 0.000000 34991.579826 35030.740174 :RTO003: 3 13.989915 0.000000 0.000000 13.989915 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509663 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509791 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549426 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519607 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193018 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002656 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001271 :DIS : CHARGE DISTANCE ( 0.0007034 for atom 1 spin 1) 0.0003654 :BIG check (qbig,qrms,qtot) 0.234D-03 0.311D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000592 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001710 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 123 :INFO : Reduction 0.9972 Expected 0.0242 Next 0.0098 All 0.9980 :INFO : Bounds 0.916D-01 0.200D+00 0.102D+02 0.916D-01 :DIRM : MEMORY 8/8 RESCALE 4.896 RED 0.997 PRED 0.024 NEXT 0.010 :INFO : DMIXM and Projections 0.916D-01 0.984D-02 :DIRP : |BROYD|= 0.581D-04 |PRATT|= 0.110D-03 ANGLE= 83.4 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.779D-03 ANGLE= 97.3 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549352 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193012 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299189 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.483 0.000 0.000 -151.483 partial forces :FOR003: 3.ATOM 15.296 0.000 0.000 -15.296 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 -151.483 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.296 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 -151.483000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.296000000 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 = 0.34249E+00 :EFG001: EFG = 0.47465 *10**21 V / m**2 V20 TOT/SRF= 0.41106 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23733 0.00000 0.00000 -0.23733 0.00000 0.00000 0.00000 -0.23733 0.00000 0.00000 -0.23733 0.00000 0.00000 0.00000 0.47465 0.00000 0.00000 0.47465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59957 *10**21 V / m**2 V20 TOT/SRF= -3.98335 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29979 0.00000 0.00000 2.29979 0.00000 0.00000 0.00000 2.29979 0.00000 0.00000 2.29979 0.00000 0.00000 0.00000 -4.59957 0.00000 0.00000 -4.59957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.221 0.000 0.000 -703.221 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.286 0.000 0.000 -15.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045251E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045251E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556685E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556685E-02 :DEN : DENSITY INTEGRALS = -5974.756476 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07613 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525084 -3.5525084 -3.5445297 -3.5445297 -3.5429867 :EIG00006: -3.5411776 -2.9731538 -2.9727861 -2.1773131 -2.1772606 :EIG00011: -2.1767213 -2.1765664 -2.1758538 -2.1758538 -2.1757220 :EIG00016: -2.1757220 -2.1747532 -2.1747158 -0.4962539 -0.3967085 :EIG00021: -0.0044382 0.0915112 0.1377766 0.1377766 0.1728261 :EIG00026: 0.2339790 0.2339790 0.2734706 0.2925049 0.3473296 :EIG00031: 0.3561459 0.3561459 0.3943710 0.4766738 0.5778446 :EIG00036: 0.5778446 0.6147303 0.7288836 0.7627842 0.8250485 :EIG00041: 0.8250485 0.8257623 0.9272093 1.0981091 1.1368539 :EIG00046: 1.1368539 1.1625204 1.2070831 1.2198584 1.2198584 :EIG00051: 1.3343391 1.3741259 1.5010574 1.5085718 1.5085718 :EIG00056: 1.6338756 1.6338756 1.6411782 1.7080938 1.7080938 :EIG00061: 1.7565278 1.7741551 1.8149697 1.9704259 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140218 0.206560 2.00000000 :BAN00026: 26 0.181280 0.244834 2.00000000 :BAN00027: 27 0.208233 0.250086 2.00000000 :BAN00028: 28 0.215873 0.296627 2.00000000 :BAN00029: 29 0.222441 0.315435 2.00000000 :BAN00030: 30 0.231396 0.347330 1.95322991 :BAN00031: 31 0.286347 0.365863 1.89446063 :BAN00032: 32 0.286414 0.369903 1.86370186 :BAN00033: 33 0.321965 0.459912 0.17744927 :BAN00034: 34 0.322727 0.484445 0.11115833 :BAN00035: 35 0.402803 0.577845 0.00000000 :BAN00036: 36 0.402838 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862956 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.425471 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851688 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621460 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1609 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525797240 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445147833 Ry :2S 001: 2S -59.371906637 Ry :2PP001: 2P* -51.073858640 Ry :2P 001: 2P -50.156457923 Ry :3S 001: 3S -6.040065757 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.721 0.000 0.000 551.721 :1S 002: 1S -860.281473188 Ry :2S 002: 2S -108.413530028 Ry :2PP002: 2P* -96.770126997 Ry :2P 002: 2P -94.082836796 Ry :3S 002: 3S -13.170292386 Ry :3PP002: 3P* -9.259240994 Ry :3P 002: 3P -8.890185931 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984388 0.000000 14883.113726 14889.098114 :RTO002: 2 39.160331 0.000000 34991.579649 35030.739980 :RTO003: 3 13.989923 0.000000 0.000000 13.989923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509596 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528305 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509749 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191645 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549352 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193012 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007060 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001277 :DIS : CHARGE DISTANCE ( 0.0007060 for atom 1 spin 1) 0.0003671 :BIG check (qbig,qrms,qtot) 0.235D-03 0.313D-03 0.367D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000593 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001729 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 124 :INFO : Reduction 1.0067 Expected 0.0098 Next 0.0094 All 1.0108 :INFO : Bounds 0.906D-01 0.200D+00 0.106D+02 0.906D-01 :DIRM : MEMORY 8/8 RESCALE 4.954 RED 1.007 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.906D-01 0.945D-02 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.110D-03 ANGLE= 73.2 DEGREES :DIRB : |BROYD|= 0.587D-04 |PRATT|= 0.780D-03 ANGLE= 49.1 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519658 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512649 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.500 0.000 0.000 -151.500 partial forces :FOR003: 3.ATOM 15.286 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.500 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.500000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.286000000 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 = 0.34249E+00 :EFG001: EFG = 0.47435 *10**21 V / m**2 V20 TOT/SRF= 0.41079 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23717 0.00000 0.00000 -0.23717 0.00000 0.00000 0.00000 -0.23717 0.00000 0.00000 -0.23717 0.00000 0.00000 0.00000 0.47435 0.00000 0.00000 0.47435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59929 *10**21 V / m**2 V20 TOT/SRF= -3.98310 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29965 0.00000 0.00000 2.29965 0.00000 0.00000 0.00000 2.29965 0.00000 0.00000 2.29965 0.00000 0.00000 0.00000 -4.59929 0.00000 0.00000 -4.59929 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.204 0.000 0.000 -703.204 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.286 0.000 0.000 -15.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045292E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045292E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556687E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556687E-02 :DEN : DENSITY INTEGRALS = -5974.756508 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07613 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525075 -3.5525075 -3.5445287 -3.5445287 -3.5429834 :EIG00006: -3.5411743 -2.9731536 -2.9727860 -2.1773140 -2.1772614 :EIG00011: -2.1767221 -2.1765672 -2.1758547 -2.1758547 -2.1757229 :EIG00016: -2.1757229 -2.1747542 -2.1747167 -0.4962541 -0.3967088 :EIG00021: -0.0044381 0.0915115 0.1377776 0.1377776 0.1728266 :EIG00026: 0.2339796 0.2339796 0.2734723 0.2925069 0.3473302 :EIG00031: 0.3561471 0.3561471 0.3943716 0.4766736 0.5778452 :EIG00036: 0.5778452 0.6147301 0.7288838 0.7627848 0.8250484 :EIG00041: 0.8250484 0.8257625 0.9272095 1.0981090 1.1368539 :EIG00046: 1.1368539 1.1625206 1.2070828 1.2198583 1.2198583 :EIG00051: 1.3343390 1.3741257 1.5010573 1.5085718 1.5085718 :EIG00056: 1.6338756 1.6338756 1.6411785 1.7080941 1.7080941 :EIG00061: 1.7565281 1.7741554 1.8149698 1.9704259 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140219 0.206561 2.00000000 :BAN00026: 26 0.181280 0.244835 2.00000000 :BAN00027: 27 0.208233 0.250087 2.00000000 :BAN00028: 28 0.215874 0.296629 2.00000000 :BAN00029: 29 0.222443 0.315437 2.00000000 :BAN00030: 30 0.231396 0.347331 1.95322958 :BAN00031: 31 0.286348 0.365864 1.89446419 :BAN00032: 32 0.286415 0.369904 1.86370087 :BAN00033: 33 0.321967 0.459913 0.17744618 :BAN00034: 34 0.322729 0.484446 0.11115918 :BAN00035: 35 0.402804 0.577845 0.00000000 :BAN00036: 36 0.402839 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862956 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.426208 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621488 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525775367 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445147088 Ry :2S 001: 2S -59.371904498 Ry :2PP001: 2P* -51.073856647 Ry :2P 001: 2P -50.156455918 Ry :3S 001: 3S -6.040063901 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.707 0.000 0.000 551.707 :1S 002: 1S -860.281473984 Ry :2S 002: 2S -108.413530812 Ry :2PP002: 2P* -96.770127775 Ry :2P 002: 2P -94.082837575 Ry :3S 002: 3S -13.170293319 Ry :3PP002: 3P* -9.259241922 Ry :3P 002: 3P -8.890186859 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984385 0.000000 14883.113758 14889.098143 :RTO002: 2 39.160350 0.000000 34991.579657 35030.740007 :RTO003: 3 13.989923 0.000000 0.000000 13.989923 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509698 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509796 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191659 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519658 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512649 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002627 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001265 :DIS : CHARGE DISTANCE ( 0.0006943 for atom 1 spin 1) 0.0003611 :BIG check (qbig,qrms,qtot) 0.231D-03 0.307D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000585 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001697 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.502D+01 :INFO : Number of Memory Steps 8 Skipping 125 :INFO : Reduction 0.9838 Expected 0.0094 Next 0.0092 All 0.9820 :INFO : Bounds 0.922D-01 0.200D+00 0.108D+02 0.922D-01 :DIRM : MEMORY 8/8 RESCALE 5.017 RED 0.984 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.922D-01 0.923D-02 :DIRP : |BROYD|= 0.178D-04 |PRATT|= 0.112D-03 ANGLE= 129.1 DEGREES :DIRB : |BROYD|= 0.977D-04 |PRATT|= 0.780D-03 ANGLE= 125.5 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549377 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519628 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512663 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193021 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.497 0.000 0.000 -151.497 partial forces :FOR003: 3.ATOM 15.286 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.497 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.497000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.286000000 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 = 0.34248E+00 :EFG001: EFG = 0.47496 *10**21 V / m**2 V20 TOT/SRF= 0.41132 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23748 0.00000 0.00000 -0.23748 0.00000 0.00000 0.00000 -0.23748 0.00000 0.00000 -0.23748 0.00000 0.00000 0.00000 0.47496 0.00000 0.00000 0.47496 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59981 *10**21 V / m**2 V20 TOT/SRF= -3.98355 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29990 0.00000 0.00000 2.29990 0.00000 0.00000 0.00000 2.29990 0.00000 0.00000 2.29990 0.00000 0.00000 0.00000 -4.59981 0.00000 0.00000 -4.59981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.260 0.000 0.000 -703.260 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.281 0.000 0.000 -15.281 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045224E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045224E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556647E-02 :DEN : DENSITY INTEGRALS = -5974.756392 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07613 0.54216 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525102 -3.5525102 -3.5445314 -3.5445314 -3.5429906 :EIG00006: -3.5411814 -2.9731525 -2.9727849 -2.1773131 -2.1772605 :EIG00011: -2.1767212 -2.1765663 -2.1758536 -2.1758536 -2.1757218 :EIG00016: -2.1757218 -2.1747530 -2.1747155 -0.4962546 -0.3967090 :EIG00021: -0.0044384 0.0915100 0.1377744 0.1377744 0.1728243 :EIG00026: 0.2339775 0.2339775 0.2734685 0.2925020 0.3473280 :EIG00031: 0.3561439 0.3561439 0.3943695 0.4766740 0.5778437 :EIG00036: 0.5778437 0.6147300 0.7288825 0.7627834 0.8250488 :EIG00041: 0.8250488 0.8257614 0.9272093 1.0981103 1.1368537 :EIG00046: 1.1368537 1.1625206 1.2070836 1.2198584 1.2198584 :EIG00051: 1.3343392 1.3741253 1.5010574 1.5085722 1.5085722 :EIG00056: 1.6338759 1.6338759 1.6411766 1.7080931 1.7080931 :EIG00061: 1.7565276 1.7741539 1.8149697 1.9704269 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124166 0.178303 2.00000000 :BAN00025: 25 0.140217 0.206559 2.00000000 :BAN00026: 26 0.181279 0.244832 2.00000000 :BAN00027: 27 0.208232 0.250084 2.00000000 :BAN00028: 28 0.215871 0.296624 2.00000000 :BAN00029: 29 0.222439 0.315433 2.00000000 :BAN00030: 30 0.231396 0.347329 1.95323166 :BAN00031: 31 0.286344 0.365861 1.89446556 :BAN00032: 32 0.286412 0.369901 1.86370865 :BAN00033: 33 0.321962 0.459911 0.17745437 :BAN00034: 34 0.322724 0.484445 0.11115880 :BAN00035: 35 0.402801 0.577844 0.00000000 :BAN00036: 36 0.402836 0.577981 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816238 0.00000000 :BAN00039: 39 0.691162 0.862955 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84069 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153655 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1510 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.424810 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851683 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621408 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1609 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525860393 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445149589 Ry :2S 001: 2S -59.371908130 Ry :2PP001: 2P* -51.073860137 Ry :2P 001: 2P -50.156459420 Ry :3S 001: 3S -6.040068166 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.742 0.000 0.000 551.742 :1S 002: 1S -860.281472409 Ry :2S 002: 2S -108.413529423 Ry :2PP002: 2P* -96.770126358 Ry :2P 002: 2P -94.082836161 Ry :3S 002: 3S -13.170292219 Ry :3PP002: 3P* -9.259240830 Ry :3P 002: 3P -8.890185774 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984403 0.000000 14883.113708 14889.098111 :RTO002: 2 39.160335 0.000000 34991.579627 35030.739962 :RTO003: 3 13.989917 0.000000 0.000000 13.989917 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509446 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509698 :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= 6.7549377 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519628 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512663 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193021 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002725 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001319 :DIS : CHARGE DISTANCE ( 0.0007182 for atom 1 spin 1) 0.0003742 :BIG check (qbig,qrms,qtot) 0.239D-03 0.318D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000606 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001757 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 126 :INFO : Reduction 1.0355 Expected 0.0092 Next 0.0093 All 1.0349 :INFO : Bounds 0.891D-01 0.200D+00 0.107D+02 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 5.082 RED 1.036 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.891D-01 0.930D-02 :DIRP : |BROYD|= 0.218D-04 |PRATT|= 0.114D-03 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.780D-03 ANGLE= 54.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519669 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512650 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193014 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299197 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.518 0.000 0.000 -151.518 partial forces :FOR003: 3.ATOM 15.281 0.000 0.000 -15.281 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.518 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.281 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.518000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.281000000 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 = 0.34249E+00 :EFG001: EFG = 0.47408 *10**21 V / m**2 V20 TOT/SRF= 0.41056 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23704 0.00000 0.00000 -0.23704 0.00000 0.00000 0.00000 -0.23704 0.00000 0.00000 -0.23704 0.00000 0.00000 0.00000 0.47408 0.00000 0.00000 0.47408 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59923 *10**21 V / m**2 V20 TOT/SRF= -3.98305 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29961 0.00000 0.00000 2.29961 0.00000 0.00000 0.00000 2.29961 0.00000 0.00000 2.29961 0.00000 0.00000 0.00000 -4.59923 0.00000 0.00000 -4.59923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.203 0.000 0.000 -703.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.287 0.000 0.000 -15.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045307E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045307E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556698E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556698E-02 :DEN : DENSITY INTEGRALS = -5974.756558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525070 -3.5525070 -3.5445283 -3.5445283 -3.5429816 :EIG00006: -3.5411724 -2.9731539 -2.9727862 -2.1773138 -2.1772613 :EIG00011: -2.1767220 -2.1765671 -2.1758546 -2.1758546 -2.1757228 :EIG00016: -2.1757228 -2.1747541 -2.1747166 -0.4962539 -0.3967087 :EIG00021: -0.0044381 0.0915116 0.1377784 0.1377784 0.1728268 :EIG00026: 0.2339800 0.2339800 0.2734732 0.2925082 0.3473304 :EIG00031: 0.3561479 0.3561479 0.3943719 0.4766736 0.5778456 :EIG00036: 0.5778456 0.6147302 0.7288840 0.7627851 0.8250483 :EIG00041: 0.8250483 0.8257628 0.9272095 1.0981087 1.1368539 :EIG00046: 1.1368539 1.1625206 1.2070827 1.2198583 1.2198583 :EIG00051: 1.3343390 1.3741258 1.5010572 1.5085716 1.5085716 :EIG00056: 1.6338755 1.6338755 1.6411789 1.7080943 1.7080943 :EIG00061: 1.7565282 1.7741557 1.8149698 1.9704256 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140219 0.206562 2.00000000 :BAN00026: 26 0.181281 0.244836 2.00000000 :BAN00027: 27 0.208234 0.250088 2.00000000 :BAN00028: 28 0.215875 0.296630 2.00000000 :BAN00029: 29 0.222443 0.315438 2.00000000 :BAN00030: 30 0.231397 0.347331 1.95322916 :BAN00031: 31 0.286349 0.365864 1.89446683 :BAN00032: 32 0.286416 0.369905 1.86370025 :BAN00033: 33 0.321968 0.459913 0.17744423 :BAN00034: 34 0.322730 0.484446 0.11115953 :BAN00035: 35 0.402805 0.577846 0.00000000 :BAN00036: 36 0.402840 0.577983 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862956 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153621 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.426646 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851695 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621500 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525750948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445146339 Ry :2S 001: 2S -59.371903743 Ry :2PP001: 2P* -51.073855900 Ry :2P 001: 2P -50.156455170 Ry :3S 001: 3S -6.040062998 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.707 0.000 0.000 551.707 :1S 002: 1S -860.281473677 Ry :2S 002: 2S -108.413530550 Ry :2PP002: 2P* -96.770127505 Ry :2P 002: 2P -94.082837306 Ry :3S 002: 3S -13.170293179 Ry :3PP002: 3P* -9.259241784 Ry :3P 002: 3P -8.890186724 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984382 0.000000 14883.113765 14889.098147 :RTO002: 2 39.160350 0.000000 34991.579655 35030.740005 :RTO003: 3 13.989924 0.000000 0.000000 13.989924 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528134 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509814 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191671 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519669 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512650 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193014 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006889 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002610 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001254 :DIS : CHARGE DISTANCE ( 0.0006889 for atom 1 spin 1) 0.0003584 :BIG check (qbig,qrms,qtot) 0.230D-03 0.305D-03 0.358D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000580 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001684 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 127 :INFO : Reduction 0.9575 Expected 0.0093 Next 0.0091 All 0.9584 :INFO : Bounds 0.930D-01 0.200D+00 0.110D+02 0.930D-01 :DIRM : MEMORY 8/8 RESCALE 5.155 RED 0.958 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.930D-01 0.907D-02 :DIRP : |BROYD|= 0.118D-04 |PRATT|= 0.115D-03 ANGLE= 145.5 DEGREES :DIRB : |BROYD|= 0.602D-04 |PRATT|= 0.780D-03 ANGLE= 128.4 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549373 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512653 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193015 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.496 0.000 0.000 -151.496 partial forces :FOR003: 3.ATOM 15.287 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.496 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.496000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.287000000 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 = 0.34249E+00 :EFG001: EFG = 0.47457 *10**21 V / m**2 V20 TOT/SRF= 0.41099 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23728 0.00000 0.00000 -0.23728 0.00000 0.00000 0.00000 -0.23728 0.00000 0.00000 -0.23728 0.00000 0.00000 0.00000 0.47457 0.00000 0.00000 0.47457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59939 *10**21 V / m**2 V20 TOT/SRF= -3.98319 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29970 0.00000 0.00000 2.29970 0.00000 0.00000 0.00000 2.29970 0.00000 0.00000 2.29970 0.00000 0.00000 0.00000 -4.59939 0.00000 0.00000 -4.59939 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.224 0.000 0.000 -703.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.285 0.000 0.000 -15.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399676E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399676E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045277E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045277E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556678E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556678E-02 :DEN : DENSITY INTEGRALS = -5974.756446 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07613 0.54216 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525087 -3.5525087 -3.5445299 -3.5445299 -3.5429861 :EIG00006: -3.5411769 -2.9731531 -2.9727854 -2.1773137 -2.1772612 :EIG00011: -2.1767218 -2.1765670 -2.1758544 -2.1758544 -2.1757226 :EIG00016: -2.1757226 -2.1747539 -2.1747164 -0.4962542 -0.3967088 :EIG00021: -0.0044382 0.0915109 0.1377765 0.1377765 0.1728257 :EIG00026: 0.2339789 0.2339789 0.2734709 0.2925051 0.3473292 :EIG00031: 0.3561459 0.3561459 0.3943707 0.4766738 0.5778447 :EIG00036: 0.5778447 0.6147302 0.7288833 0.7627843 0.8250486 :EIG00041: 0.8250486 0.8257623 0.9272094 1.0981095 1.1368539 :EIG00046: 1.1368539 1.1625206 1.2070831 1.2198584 1.2198584 :EIG00051: 1.3343391 1.3741257 1.5010574 1.5085719 1.5085719 :EIG00056: 1.6338757 1.6338757 1.6411779 1.7080938 1.7080938 :EIG00061: 1.7565280 1.7741550 1.8149698 1.9704262 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124166 0.178304 2.00000000 :BAN00025: 25 0.140218 0.206561 2.00000000 :BAN00026: 26 0.181280 0.244834 2.00000000 :BAN00027: 27 0.208233 0.250086 2.00000000 :BAN00028: 28 0.215873 0.296627 2.00000000 :BAN00029: 29 0.222441 0.315436 2.00000000 :BAN00030: 30 0.231396 0.347330 1.95322941 :BAN00031: 31 0.286347 0.365863 1.89446317 :BAN00032: 32 0.286414 0.369903 1.86370205 :BAN00033: 33 0.321965 0.459912 0.17744724 :BAN00034: 34 0.322727 0.484445 0.11115812 :BAN00035: 35 0.402803 0.577845 0.00000000 :BAN00036: 36 0.402838 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862956 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153638 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.425741 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851689 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621471 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1609 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525809023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445148330 Ry :2S 001: 2S -59.371906235 Ry :2PP001: 2P* -51.073858329 Ry :2P 001: 2P -50.156457604 Ry :3S 001: 3S -6.040065623 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.719 0.000 0.000 551.719 :1S 002: 1S -860.281473841 Ry :2S 002: 2S -108.413530645 Ry :2PP002: 2P* -96.770127616 Ry :2P 002: 2P -94.082837415 Ry :3S 002: 3S -13.170293017 Ry :3PP002: 3P* -9.259241620 Ry :3P 002: 3P -8.890186555 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984391 0.000000 14883.113743 14889.098134 :RTO002: 2 39.160344 0.000000 34991.579656 35030.740000 :RTO003: 3 13.989920 0.000000 0.000000 13.989920 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191639 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549373 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512653 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193015 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007043 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001284 :DIS : CHARGE DISTANCE ( 0.0007043 for atom 1 spin 1) 0.0003664 :BIG check (qbig,qrms,qtot) 0.235D-03 0.312D-03 0.366D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000593 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001722 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.526D+01 :INFO : Number of Memory Steps 8 Skipping 128 :INFO : Reduction 1.0231 Expected 0.0091 Next 0.0092 All 1.0225 :INFO : Bounds 0.909D-01 0.200D+00 0.108D+02 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 5.263 RED 1.023 PRED 0.009 NEXT 0.009 :INFO : DMIXM and Projections 0.909D-01 0.922D-02 :DIRP : |BROYD|= 0.699D-05 |PRATT|= 0.118D-03 ANGLE= 39.0 DEGREES :DIRB : |BROYD|= 0.358D-04 |PRATT|= 0.781D-03 ANGLE= 51.3 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549349 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519661 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512651 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193013 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299193 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.505 0.000 0.000 -151.505 partial forces :FOR003: 3.ATOM 15.285 0.000 0.000 -15.285 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 -151.505 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.285 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 -151.505000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.285000000 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 = 0.34249E+00 :EFG001: EFG = 0.47430 *10**21 V / m**2 V20 TOT/SRF= 0.41075 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23715 0.00000 0.00000 -0.23715 0.00000 0.00000 0.00000 -0.23715 0.00000 0.00000 -0.23715 0.00000 0.00000 0.00000 0.47430 0.00000 0.00000 0.47430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59928 *10**21 V / m**2 V20 TOT/SRF= -3.98309 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29964 0.00000 0.00000 2.29964 0.00000 0.00000 0.00000 2.29964 0.00000 0.00000 2.29964 0.00000 0.00000 0.00000 -4.59928 0.00000 0.00000 -4.59928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.213 0.000 0.000 -703.213 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.286 0.000 0.000 -15.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399675E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399675E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045298E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045298E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556693E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556693E-02 :DEN : DENSITY INTEGRALS = -5974.756525 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07613 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67838 -0.67549 v5,v5c,v5x 0.00289 0.67838 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525075 -3.5525075 -3.5445288 -3.5445288 -3.5429832 :EIG00006: -3.5411741 -2.9731536 -2.9727860 -2.1773137 -2.1772612 :EIG00011: -2.1767219 -2.1765670 -2.1758545 -2.1758545 -2.1757226 :EIG00016: -2.1757226 -2.1747539 -2.1747165 -0.4962540 -0.3967087 :EIG00021: -0.0044381 0.0915114 0.1377777 0.1377777 0.1728265 :EIG00026: 0.2339797 0.2339797 0.2734724 0.2925071 0.3473301 :EIG00031: 0.3561472 0.3561472 0.3943716 0.4766737 0.5778453 :EIG00036: 0.5778453 0.6147302 0.7288838 0.7627849 0.8250484 :EIG00041: 0.8250484 0.8257626 0.9272095 1.0981090 1.1368539 :EIG00046: 1.1368539 1.1625206 1.2070829 1.2198584 1.2198584 :EIG00051: 1.3343391 1.3741258 1.5010573 1.5085718 1.5085718 :EIG00056: 1.6338756 1.6338756 1.6411786 1.7080942 1.7080942 :EIG00061: 1.7565282 1.7741555 1.8149698 1.9704259 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124167 0.178304 2.00000000 :BAN00025: 25 0.140219 0.206562 2.00000000 :BAN00026: 26 0.181281 0.244835 2.00000000 :BAN00027: 27 0.208233 0.250087 2.00000000 :BAN00028: 28 0.215874 0.296629 2.00000000 :BAN00029: 29 0.222443 0.315437 2.00000000 :BAN00030: 30 0.231396 0.347331 1.95322936 :BAN00031: 31 0.286348 0.365864 1.89446502 :BAN00032: 32 0.286415 0.369904 1.86370090 :BAN00033: 33 0.321967 0.459913 0.17744564 :BAN00034: 34 0.322729 0.484446 0.11115909 :BAN00035: 35 0.402804 0.577845 0.00000000 :BAN00036: 36 0.402839 0.577982 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816239 0.00000000 :BAN00039: 39 0.691163 0.862956 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153627 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2491 1.2228 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.426276 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851693 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2679 :VZZ002: EFG INSIDE SPHERE 2 = -4.621489 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525768417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445146910 Ry :2S 001: 2S -59.371904581 Ry :2PP001: 2P* -51.073856707 Ry :2P 001: 2P -50.156455979 Ry :3S 001: 3S -6.040063880 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.713 0.000 0.000 551.713 :1S 002: 1S -860.281473666 Ry :2S 002: 2S -108.413530512 Ry :2PP002: 2P* -96.770127473 Ry :2P 002: 2P -94.082837273 Ry :3S 002: 3S -13.170293053 Ry :3PP002: 3P* -9.259241658 Ry :3P 002: 3P -8.890186597 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984385 0.000000 14883.113755 14889.098140 :RTO002: 2 39.160347 0.000000 34991.579653 35030.740001 :RTO003: 3 13.989922 0.000000 0.000000 13.989922 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509699 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1528193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509794 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191660 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7549349 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519661 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512651 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193013 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006943 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002629 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001263 :DIS : CHARGE DISTANCE ( 0.0006943 for atom 1 spin 1) 0.0003612 :BIG check (qbig,qrms,qtot) 0.231D-03 0.307D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000585 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001698 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 129 :INFO : Reduction 0.9861 Expected 0.0092 Next 0.0112 All 0.9861 :INFO : Bounds 0.922D-01 0.200D+00 0.890D+01 0.922D-01 :DIRM : MEMORY 8/8 RESCALE 5.370 RED 0.986 PRED 0.009 NEXT 0.011 :INFO : DMIXM and Projections 0.922D-01 0.112D-01 :DIRP : |BROYD|= 0.399D-04 |PRATT|= 0.120D-03 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.781D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7549212 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512638 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193005 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299190 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.500 0.000 0.000 -151.500 partial forces :FOR003: 3.ATOM 15.286 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.500 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.500000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.286000000 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 = 0.34249E+00 :EFG001: EFG = 0.47249 *10**21 V / m**2 V20 TOT/SRF= 0.40919 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23624 0.00000 0.00000 -0.23624 0.00000 0.00000 0.00000 -0.23624 0.00000 0.00000 -0.23624 0.00000 0.00000 0.00000 0.47249 0.00000 0.00000 0.47249 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14775E+00 :EFG002: EFG = -4.59864 *10**21 V / m**2 V20 TOT/SRF= -3.98254 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29932 0.00000 0.00000 2.29932 0.00000 0.00000 0.00000 2.29932 0.00000 0.00000 2.29932 0.00000 0.00000 0.00000 -4.59864 0.00000 0.00000 -4.59864 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51505E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.163 0.000 0.000 -703.163 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.292 0.000 0.000 -15.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399741E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399741E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045423E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045423E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556759E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556759E-02 :DEN : DENSITY INTEGRALS = -5974.756877 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60365 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54215 -0.46603 v5,v5c,v5x -1.37087 -0.60365 -0.76722 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00289 0.67837 -0.67549 v5,v5c,v5x 0.00289 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5525018 -3.5525018 -3.5445230 -3.5445230 -3.5429675 :EIG00006: -3.5411583 -2.9731556 -2.9727880 -2.1773144 -2.1772619 :EIG00011: -2.1767225 -2.1765677 -2.1758554 -2.1758554 -2.1757235 :EIG00016: -2.1757235 -2.1747549 -2.1747174 -0.4962532 -0.3967085 :EIG00021: -0.0044374 0.0915139 0.1377843 0.1377843 0.1728305 :EIG00026: 0.2339837 0.2339837 0.2734807 0.2925178 0.3473343 :EIG00031: 0.3561540 0.3561540 0.3943757 0.4766734 0.5778486 :EIG00036: 0.5778486 0.6147303 0.7288860 0.7627878 0.8250477 :EIG00041: 0.8250477 0.8257647 0.9272100 1.0981068 1.1368540 :EIG00046: 1.1368540 1.1625208 1.2070819 1.2198583 1.2198583 :EIG00051: 1.3343387 1.3741263 1.5010571 1.5085711 1.5085711 :EIG00056: 1.6338750 1.6338750 1.6411817 1.7080959 1.7080959 :EIG00061: 1.7565292 1.7741581 1.8149701 1.9704242 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124169 0.178305 2.00000000 :BAN00025: 25 0.140223 0.206567 2.00000000 :BAN00026: 26 0.181284 0.244840 2.00000000 :BAN00027: 27 0.208236 0.250093 2.00000000 :BAN00028: 28 0.215882 0.296640 2.00000000 :BAN00029: 29 0.222449 0.315445 2.00000000 :BAN00030: 30 0.231398 0.347335 1.95322833 :BAN00031: 31 0.286357 0.365870 1.89447822 :BAN00032: 32 0.286423 0.369910 1.86369505 :BAN00033: 33 0.321978 0.459917 0.17743457 :BAN00034: 34 0.322739 0.484447 0.11116383 :BAN00035: 35 0.402811 0.577849 0.00000000 :BAN00036: 36 0.402846 0.577986 0.00000000 :BAN00037: 37 0.614730 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816240 0.00000000 :BAN00039: 39 0.691165 0.862958 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84070 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153570 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3397 1.2492 1.2228 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0928 -0.4507 6.0661 -3.5063 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1509 0.2688 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.429428 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851713 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1082 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4570 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6076 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.621589 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1869 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.525565348 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445141107 Ry :2S 001: 2S -59.371896570 Ry :2PP001: 2P* -51.073848982 Ry :2P 001: 2P -50.156448230 Ry :3S 001: 3S -6.040054654 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.681 0.000 0.000 551.681 :1S 002: 1S -860.281474196 Ry :2S 002: 2S -108.413531060 Ry :2PP002: 2P* -96.770128012 Ry :2P 002: 2P -94.082837813 Ry :3S 002: 3S -13.170293872 Ry :3PP002: 3P* -9.259242478 Ry :3P 002: 3P -8.890187422 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984355 0.000000 14883.113812 14889.098167 :RTO002: 2 39.160372 0.000000 34991.579652 35030.740024 :RTO003: 3 13.989932 0.000000 0.000000 13.989932 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510242 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509991 :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= 6.7549212 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512638 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193005 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006401 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002433 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001159 :DIS : CHARGE DISTANCE ( 0.0006401 for atom 1 spin 1) 0.0003331 :BIG check (qbig,qrms,qtot) 0.213D-03 0.284D-03 0.333D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000541 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001566 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.587D+01 :INFO : Number of Memory Steps 8 Skipping 130 :INFO : Reduction 0.9236 Expected 0.0112 Next 0.0423 All 0.9226 :INFO : Bounds 0.100D+00 0.200D+00 0.236D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 5.875 RED 0.924 PRED 0.011 NEXT 0.042 :INFO : DMIXM and Projections 0.100D+00 0.423D-01 :DIRP : |BROYD|= 0.532D-03 |PRATT|= 0.132D-03 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.260D-02 |PRATT|= 0.783D-03 ANGLE= 52.0 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547622 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520822 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192909 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.482 0.000 0.000 -151.482 partial forces :FOR003: 3.ATOM 15.292 0.000 0.000 -15.292 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 -151.482 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.292 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 -151.482000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.292000000 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 = 0.34253E+00 :EFG001: EFG = 0.44968 *10**21 V / m**2 V20 TOT/SRF= 0.38943 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22484 0.00000 0.00000 -0.22484 0.00000 0.00000 0.00000 -0.22484 0.00000 0.00000 -0.22484 0.00000 0.00000 0.00000 0.44968 0.00000 0.00000 0.44968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59070 *10**21 V / m**2 V20 TOT/SRF= -3.97566 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29535 0.00000 0.00000 2.29535 0.00000 0.00000 0.00000 2.29535 0.00000 0.00000 2.29535 0.00000 0.00000 0.00000 -4.59070 0.00000 0.00000 -4.59070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.533 0.000 0.000 -702.533 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.362 0.000 0.000 -15.362 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400651E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400651E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557516E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557516E-02 :DEN : DENSITY INTEGRALS = -5974.760749 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46601 v5,v5c,v5x -1.37083 -0.60362 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524383 -3.5524383 -3.5444591 -3.5444591 -3.5427787 :EIG00006: -3.5409692 -2.9731779 -2.9728103 -2.1773244 -2.1772719 :EIG00011: -2.1767327 -2.1765778 -2.1758679 -2.1758679 -2.1757361 :EIG00016: -2.1757361 -2.1747684 -2.1747310 -0.4962444 -0.3967063 :EIG00021: -0.0044296 0.0915407 0.1378620 0.1378620 0.1728741 :EIG00026: 0.2340318 0.2340318 0.2735806 0.2926460 0.3473805 :EIG00031: 0.3562345 0.3562345 0.3944210 0.4766694 0.5778880 :EIG00036: 0.5778880 0.6147319 0.7289105 0.7628236 0.8250388 :EIG00041: 0.8250388 0.8257904 0.9272154 1.0980812 1.1368547 :EIG00046: 1.1368547 1.1625229 1.2070705 1.2198570 1.2198570 :EIG00051: 1.3343339 1.3741326 1.5010534 1.5085623 1.5085623 :EIG00056: 1.6338679 1.6338679 1.6412189 1.7081161 1.7081161 :EIG00061: 1.7565422 1.7741902 1.8149729 1.9704043 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124192 0.178321 2.00000000 :BAN00025: 25 0.140268 0.206630 2.00000000 :BAN00026: 26 0.181321 0.244901 2.00000000 :BAN00027: 27 0.208266 0.250163 2.00000000 :BAN00028: 28 0.215968 0.296766 2.00000000 :BAN00029: 29 0.222488 0.315535 2.00000000 :BAN00030: 30 0.231415 0.347381 1.95321135 :BAN00031: 31 0.286456 0.365946 1.89465733 :BAN00032: 32 0.286513 0.369984 1.86362519 :BAN00033: 33 0.322101 0.459964 0.17728968 :BAN00034: 34 0.322862 0.484460 0.11121645 :BAN00035: 35 0.402891 0.577888 0.00000000 :BAN00036: 36 0.402926 0.578024 0.00000000 :BAN00037: 37 0.614732 0.793145 0.00000000 :BAN00038: 38 0.626968 0.816255 0.00000000 :BAN00039: 39 0.691193 0.862973 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84077 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3394 1.2495 1.2230 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.468565 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6079 0.1384 0.0581 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.622788 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129525 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523233924 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.969796868 = 26.1252006917 sum_i Sigma_oo(i)*n(i)/2= 81.612737817 *n/2= 81.5855573755 :EORB -0.678504339392 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445077809 Ry :2S 001: 2S -59.371806063 Ry :2PP001: 2P* -51.073762037 Ry :2P 001: 2P -50.156360972 Ry :3S 001: 3S -6.039947161 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.288 0.000 0.000 551.288 :1S 002: 1S -860.281485237 Ry :2S 002: 2S -108.413541645 Ry :2PP002: 2P* -96.770138615 Ry :2P 002: 2P -94.082848413 Ry :3S 002: 3S -13.170305851 Ry :3PP002: 3P* -9.259254449 Ry :3P 002: 3P -8.890199419 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984003 0.000000 14883.114526 14889.098529 :RTO002: 2 39.160683 0.000000 34991.579705 35030.740388 :RTO003: 3 13.990036 0.000000 0.000000 13.990036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520907 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512321 :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= 6.7547622 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520822 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192909 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000130 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000065 :DIS : CHARGE DISTANCE ( 0.0000130 for atom 2 spin 1) 0.0000108 :BIG check (qbig,qrms,qtot) 0.433D-05 0.791D-05 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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000077 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000045 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 131 :INFO : Reduction 0.1025 Expected 0.0423 Next 0.9874 All 0.0345 :INFO : Bounds 0.200D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.895 RED 0.102 PRED 0.042 NEXT 0.987 :INFO : DMIXM and Projections 0.101D+00 0.987D+00 :DIRP : |BROYD|= 0.154D-04 |PRATT|= 0.158D-04 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.297D-04 |PRATT|= 0.273D-04 ANGLE= 22.5 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512445 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299033 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.245 0.000 0.000 -151.245 partial forces :FOR003: 3.ATOM 15.362 0.000 0.000 -15.362 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 -151.245 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.362 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 -151.245000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.362000000 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 = 0.34253E+00 :EFG001: EFG = 0.44917 *10**21 V / m**2 V20 TOT/SRF= 0.38899 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22458 0.00000 0.00000 -0.22458 0.00000 0.00000 0.00000 -0.22458 0.00000 0.00000 -0.22458 0.00000 0.00000 0.00000 0.44917 0.00000 0.00000 0.44917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59093 *10**21 V / m**2 V20 TOT/SRF= -3.97586 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29546 0.00000 0.00000 2.29546 0.00000 0.00000 0.00000 2.29546 0.00000 0.00000 2.29546 0.00000 0.00000 0.00000 -4.59093 0.00000 0.00000 -4.59093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.502 0.000 0.000 -702.502 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.358 0.000 0.000 -15.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046929E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046929E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557462E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557462E-02 :DEN : DENSITY INTEGRALS = -5974.760610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46601 v5,v5c,v5x -1.37083 -0.60362 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524389 -3.5524389 -3.5444597 -3.5444597 -3.5427784 :EIG00006: -3.5409690 -2.9731773 -2.9728096 -2.1773261 -2.1772735 :EIG00011: -2.1767344 -2.1765795 -2.1758695 -2.1758695 -2.1757377 :EIG00016: -2.1757377 -2.1747700 -2.1747325 -0.4962449 -0.3967068 :EIG00021: -0.0044296 0.0915402 0.1378616 0.1378616 0.1728734 :EIG00026: 0.2340314 0.2340314 0.2735806 0.2926459 0.3473798 :EIG00031: 0.3562342 0.3562342 0.3944203 0.4766692 0.5778877 :EIG00036: 0.5778877 0.6147317 0.7289100 0.7628235 0.8250388 :EIG00041: 0.8250388 0.8257901 0.9272154 1.0980816 1.1368545 :EIG00046: 1.1368545 1.1625232 1.2070704 1.2198568 1.2198568 :EIG00051: 1.3343337 1.3741321 1.5010532 1.5085623 1.5085623 :EIG00056: 1.6338679 1.6338679 1.6412185 1.7081159 1.7081159 :EIG00061: 1.7565422 1.7741900 1.8149729 1.9704047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124191 0.178320 2.00000000 :BAN00025: 25 0.140267 0.206629 2.00000000 :BAN00026: 26 0.181320 0.244901 2.00000000 :BAN00027: 27 0.208266 0.250162 2.00000000 :BAN00028: 28 0.215968 0.296766 2.00000000 :BAN00029: 29 0.222488 0.315535 2.00000000 :BAN00030: 30 0.231415 0.347381 1.95321075 :BAN00031: 31 0.286456 0.365945 1.89466013 :BAN00032: 32 0.286513 0.369984 1.86362547 :BAN00033: 33 0.322101 0.459964 0.17728764 :BAN00034: 34 0.322862 0.484460 0.11121601 :BAN00035: 35 0.402891 0.577888 0.00000000 :BAN00036: 36 0.402926 0.578024 0.00000000 :BAN00037: 37 0.614732 0.793145 0.00000000 :BAN00038: 38 0.626968 0.816254 0.00000000 :BAN00039: 39 0.691193 0.862973 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84077 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2233 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465747 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618550 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129470 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523100938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445079139 Ry :2S 001: 2S -59.371806733 Ry :2PP001: 2P* -51.073762777 Ry :2P 001: 2P -50.156361705 Ry :3S 001: 3S -6.039947506 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.268 0.000 0.000 551.268 :1S 002: 1S -860.281488002 Ry :2S 002: 2S -108.413544142 Ry :2PP002: 2P* -96.770141163 Ry :2P 002: 2P -94.082850955 Ry :3S 002: 3S -13.170307513 Ry :3PP002: 3P* -9.259256101 Ry :3P 002: 3P -8.890201052 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983589 0.000000 14883.114496 14889.098085 :RTO002: 2 39.161196 0.000000 34991.579722 35030.740918 :RTO003: 3 13.990003 0.000000 0.000000 13.990003 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506996 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529354 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191459 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512445 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008454 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002148 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001346 :DIS : CHARGE DISTANCE ( 0.0008454 for atom 1 spin 1) 0.0003983 :BIG check (qbig,qrms,qtot) 0.282D-03 0.360D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000397 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001799 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 132 :INFO : Reduction 28.7896 Expected 0.9874 Next 0.0301 All 32.9176 :INFO : Bounds 0.506D-01 0.200D+00 0.332D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.966 RED 28.790 PRED 0.987 NEXT 0.030 :INFO : DMIXM and Projections 0.506D-01 0.301D-01 :DIRP : |BROYD|= 0.776D-05 |PRATT|= 0.413D-04 ANGLE= 105.9 DEGREES :DIRB : |BROYD|= 0.154D-04 |PRATT|= 0.451D-03 ANGLE= 85.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547614 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512450 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192912 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.234 0.000 0.000 -151.234 partial forces :FOR003: 3.ATOM 15.358 0.000 0.000 -15.358 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 -151.234 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.358 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 -151.234000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.358000000 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 = 0.34253E+00 :EFG001: EFG = 0.44937 *10**21 V / m**2 V20 TOT/SRF= 0.38917 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22469 0.00000 0.00000 -0.22469 0.00000 0.00000 0.00000 -0.22469 0.00000 0.00000 -0.22469 0.00000 0.00000 0.00000 0.44937 0.00000 0.00000 0.44937 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59078 *10**21 V / m**2 V20 TOT/SRF= -3.97574 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29539 0.00000 0.00000 2.29539 0.00000 0.00000 0.00000 2.29539 0.00000 0.00000 2.29539 0.00000 0.00000 0.00000 -4.59078 0.00000 0.00000 -4.59078 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.515 0.000 0.000 -702.515 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.360 0.000 0.000 -15.360 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400707E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400707E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046947E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046947E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557492E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557492E-02 :DEN : DENSITY INTEGRALS = -5974.760700 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46601 v5,v5c,v5x -1.37083 -0.60362 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524382 -3.5524382 -3.5444591 -3.5444591 -3.5427778 :EIG00006: -3.5409684 -2.9731777 -2.9728101 -2.1773252 -2.1772727 :EIG00011: -2.1767335 -2.1765787 -2.1758687 -2.1758687 -2.1757369 :EIG00016: -2.1757369 -2.1747692 -2.1747317 -0.4962446 -0.3967065 :EIG00021: -0.0044296 0.0915406 0.1378621 0.1378621 0.1728740 :EIG00026: 0.2340318 0.2340318 0.2735810 0.2926464 0.3473804 :EIG00031: 0.3562347 0.3562347 0.3944209 0.4766693 0.5778880 :EIG00036: 0.5778880 0.6147318 0.7289104 0.7628237 0.8250388 :EIG00041: 0.8250388 0.8257903 0.9272155 1.0980813 1.1368546 :EIG00046: 1.1368546 1.1625231 1.2070704 1.2198569 1.2198569 :EIG00051: 1.3343338 1.3741324 1.5010533 1.5085623 1.5085623 :EIG00056: 1.6338679 1.6338679 1.6412189 1.7081161 1.7081161 :EIG00061: 1.7565423 1.7741902 1.8149729 1.9704044 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124192 0.178321 2.00000000 :BAN00025: 25 0.140268 0.206630 2.00000000 :BAN00026: 26 0.181321 0.244901 2.00000000 :BAN00027: 27 0.208266 0.250163 2.00000000 :BAN00028: 28 0.215969 0.296766 2.00000000 :BAN00029: 29 0.222488 0.315535 2.00000000 :BAN00030: 30 0.231415 0.347381 1.95321111 :BAN00031: 31 0.286457 0.365946 1.89465893 :BAN00032: 32 0.286513 0.369985 1.86362504 :BAN00033: 33 0.322102 0.459964 0.17728842 :BAN00034: 34 0.322863 0.484460 0.11121651 :BAN00035: 35 0.402891 0.577888 0.00000000 :BAN00036: 36 0.402927 0.578024 0.00000000 :BAN00037: 37 0.614732 0.793145 0.00000000 :BAN00038: 38 0.626968 0.816254 0.00000000 :BAN00039: 39 0.691193 0.862973 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84077 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153740 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2233 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465732 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618571 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129470 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523068047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445078158 Ry :2S 001: 2S -59.371805959 Ry :2PP001: 2P* -51.073761983 Ry :2P 001: 2P -50.156360913 Ry :3S 001: 3S -6.039946854 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.276 0.000 0.000 551.276 :1S 002: 1S -860.281486602 Ry :2S 002: 2S -108.413542880 Ry :2PP002: 2P* -96.770139874 Ry :2P 002: 2P -94.082849670 Ry :3S 002: 3S -13.170306704 Ry :3PP002: 3P* -9.259255298 Ry :3P 002: 3P -8.890200259 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983586 0.000000 14883.114513 14889.098099 :RTO002: 2 39.161187 0.000000 34991.579712 35030.740899 :RTO003: 3 13.990005 0.000000 0.000000 13.990005 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507032 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510190 :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= 6.7547614 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512450 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192912 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008429 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001334 :DIS : CHARGE DISTANCE ( 0.0008429 for atom 1 spin 1) 0.0003969 :BIG check (qbig,qrms,qtot) 0.281D-03 0.359D-03 0.397D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000397 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001793 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 133 :INFO : Reduction 0.9988 Expected 0.0301 Next 0.0157 All 0.9968 :INFO : Bounds 0.508D-01 0.200D+00 0.636D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 5.037 RED 0.999 PRED 0.030 NEXT 0.016 :INFO : DMIXM and Projections 0.508D-01 0.157D-01 :DIRP : |BROYD|= 0.766D-04 |PRATT|= 0.421D-04 ANGLE= 73.3 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.451D-03 ANGLE= 93.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547619 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520843 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192952 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300869 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.239 0.000 0.000 -151.239 partial forces :FOR003: 3.ATOM 15.360 0.000 0.000 -15.360 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.239 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.360 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.239000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.360000000 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 = 0.34252E+00 :EFG001: EFG = 0.44723 *10**21 V / m**2 V20 TOT/SRF= 0.38731 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22361 0.00000 0.00000 -0.22361 0.00000 0.00000 0.00000 -0.22361 0.00000 0.00000 -0.22361 0.00000 0.00000 0.00000 0.44723 0.00000 0.00000 0.44723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59214 *10**21 V / m**2 V20 TOT/SRF= -3.97691 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29607 0.00000 0.00000 2.29607 0.00000 0.00000 0.00000 2.29607 0.00000 0.00000 2.29607 0.00000 0.00000 0.00000 -4.59214 0.00000 0.00000 -4.59214 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.367 0.000 0.000 -702.367 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401198E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401198E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046783E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557207E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557207E-02 :DEN : DENSITY INTEGRALS = -5974.759901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524439 -3.5524439 -3.5444647 -3.5444647 -3.5427820 :EIG00006: -3.5409725 -2.9731741 -2.9728065 -2.1773329 -2.1772803 :EIG00011: -2.1767412 -2.1765863 -2.1758757 -2.1758757 -2.1757439 :EIG00016: -2.1757439 -2.1747760 -2.1747385 -0.4962471 -0.3967090 :EIG00021: -0.0044301 0.0915370 0.1378581 0.1378581 0.1728688 :EIG00026: 0.2340284 0.2340284 0.2735783 0.2926424 0.3473750 :EIG00031: 0.3562310 0.3562310 0.3944152 0.4766684 0.5778851 :EIG00036: 0.5778851 0.6147306 0.7289072 0.7628224 0.8250391 :EIG00041: 0.8250391 0.8257883 0.9272153 1.0980836 1.1368541 :EIG00046: 1.1368541 1.1625240 1.2070705 1.2198558 1.2198558 :EIG00051: 1.3343326 1.3741300 1.5010526 1.5085623 1.5085623 :EIG00056: 1.6338680 1.6338680 1.6412162 1.7081147 1.7081147 :EIG00061: 1.7565418 1.7741885 1.8149725 1.9704064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124189 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181317 0.244897 2.00000000 :BAN00027: 27 0.208263 0.250158 2.00000000 :BAN00028: 28 0.215965 0.296762 2.00000000 :BAN00029: 29 0.222485 0.315532 2.00000000 :BAN00030: 30 0.231413 0.347376 1.95320798 :BAN00031: 31 0.286452 0.365942 1.89467017 :BAN00032: 32 0.286509 0.369981 1.86362840 :BAN00033: 33 0.322097 0.459962 0.17728105 :BAN00034: 34 0.322858 0.484458 0.11121240 :BAN00035: 35 0.402888 0.577885 0.00000000 :BAN00036: 36 0.402923 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626969 0.816252 0.00000000 :BAN00039: 39 0.691192 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2494 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.466089 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851730 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618367 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523353349 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445086570 Ry :2S 001: 2S -59.371812333 Ry :2PP001: 2P* -51.073768555 Ry :2P 001: 2P -50.156367466 Ry :3S 001: 3S -6.039952034 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.181 0.000 0.000 551.181 :1S 002: 1S -860.281499480 Ry :2S 002: 2S -108.413554516 Ry :2PP002: 2P* -96.770151754 Ry :2P 002: 2P -94.082861517 Ry :3S 002: 3S -13.170314265 Ry :3PP002: 3P* -9.259262805 Ry :3P 002: 3P -8.890207679 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983605 0.000000 14883.114354 14889.097958 :RTO002: 2 39.161271 0.000000 34991.579797 35030.741068 :RTO003: 3 13.989989 0.000000 0.000000 13.989989 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506744 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529565 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191393 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547619 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520843 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192952 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002146 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001437 :DIS : CHARGE DISTANCE ( 0.0008622 for atom 1 spin 1) 0.0004069 :BIG check (qbig,qrms,qtot) 0.287D-03 0.367D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000394 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001837 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 134 :INFO : Reduction 1.0081 Expected 0.0157 Next 0.0133 All 1.0241 :INFO : Bounds 0.496D-01 0.200D+00 0.751D+01 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 5.116 RED 1.008 PRED 0.016 NEXT 0.013 :INFO : DMIXM and Projections 0.496D-01 0.133D-01 :DIRP : |BROYD|= 0.842D-05 |PRATT|= 0.414D-04 ANGLE= 82.0 DEGREES :DIRB : |BROYD|= 0.187D-04 |PRATT|= 0.451D-03 ANGLE= 100.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547618 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520846 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512391 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192954 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.186 0.000 0.000 -151.186 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.186 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.186000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34252E+00 :EFG001: EFG = 0.44703 *10**21 V / m**2 V20 TOT/SRF= 0.38714 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22352 0.00000 0.00000 -0.22352 0.00000 0.00000 0.00000 -0.22352 0.00000 0.00000 -0.22352 0.00000 0.00000 0.00000 0.44703 0.00000 0.00000 0.44703 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59229 *10**21 V / m**2 V20 TOT/SRF= -3.97704 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29615 0.00000 0.00000 2.29615 0.00000 0.00000 0.00000 2.29615 0.00000 0.00000 2.29615 0.00000 0.00000 0.00000 -4.59229 0.00000 0.00000 -4.59229 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.334 0.000 0.000 -702.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046765E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046765E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557179E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557179E-02 :DEN : DENSITY INTEGRALS = -5974.759885 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524438 -3.5524438 -3.5444647 -3.5444647 -3.5427821 :EIG00006: -3.5409726 -2.9731743 -2.9728067 -2.1773332 -2.1772806 :EIG00011: -2.1767414 -2.1765866 -2.1758759 -2.1758759 -2.1757441 :EIG00016: -2.1757441 -2.1747762 -2.1747388 -0.4962471 -0.3967091 :EIG00021: -0.0044301 0.0915372 0.1378581 0.1378581 0.1728689 :EIG00026: 0.2340284 0.2340284 0.2735783 0.2926423 0.3473751 :EIG00031: 0.3562309 0.3562309 0.3944153 0.4766683 0.5778849 :EIG00036: 0.5778849 0.6147305 0.7289073 0.7628223 0.8250391 :EIG00041: 0.8250391 0.8257881 0.9272153 1.0980835 1.1368540 :EIG00046: 1.1368540 1.1625240 1.2070704 1.2198557 1.2198557 :EIG00051: 1.3343325 1.3741299 1.5010526 1.5085623 1.5085623 :EIG00056: 1.6338680 1.6338680 1.6412163 1.7081147 1.7081147 :EIG00061: 1.7565417 1.7741884 1.8149726 1.9704063 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124189 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181317 0.244897 2.00000000 :BAN00027: 27 0.208263 0.250158 2.00000000 :BAN00028: 28 0.215965 0.296762 2.00000000 :BAN00029: 29 0.222485 0.315532 2.00000000 :BAN00030: 30 0.231413 0.347376 1.95320818 :BAN00031: 31 0.286452 0.365942 1.89466939 :BAN00032: 32 0.286509 0.369981 1.86362831 :BAN00033: 33 0.322097 0.459962 0.17728162 :BAN00034: 34 0.322858 0.484458 0.11121250 :BAN00035: 35 0.402888 0.577885 0.00000000 :BAN00036: 36 0.402923 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626969 0.816252 0.00000000 :BAN00039: 39 0.691192 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2494 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.466061 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618349 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.523357722 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445086603 Ry :2S 001: 2S -59.371812352 Ry :2PP001: 2P* -51.073768569 Ry :2P 001: 2P -50.156367480 Ry :3S 001: 3S -6.039952056 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.163 0.000 0.000 551.163 :1S 002: 1S -860.281499725 Ry :2S 002: 2S -108.413554774 Ry :2PP002: 2P* -96.770152009 Ry :2P 002: 2P -94.082861772 Ry :3S 002: 3S -13.170314525 Ry :3PP002: 3P* -9.259263064 Ry :3P 002: 3P -8.890207938 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983603 0.000000 14883.114333 14889.097936 :RTO002: 2 39.161274 0.000000 34991.579794 35030.741068 :RTO003: 3 13.989990 0.000000 0.000000 13.989990 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506751 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529576 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510172 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191394 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547618 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520846 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512391 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192954 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008639 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001438 :DIS : CHARGE DISTANCE ( 0.0008639 for atom 1 spin 1) 0.0004071 :BIG check (qbig,qrms,qtot) 0.288D-03 0.368D-03 0.407D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000394 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001840 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 135 :INFO : Reduction 1.0013 Expected 0.0133 Next 0.0084 All 1.0017 :INFO : Bounds 0.495D-01 0.200D+00 0.118D+02 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 5.200 RED 1.001 PRED 0.013 NEXT 0.008 :INFO : DMIXM and Projections 0.495D-01 0.845D-02 :DIRP : |BROYD|= 0.217D-04 |PRATT|= 0.420D-04 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.555D-04 |PRATT|= 0.451D-03 ANGLE= 103.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512385 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.171 0.000 0.000 -151.171 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34252E+00 :EFG001: EFG = 0.44657 *10**21 V / m**2 V20 TOT/SRF= 0.38674 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22329 0.00000 0.00000 -0.22329 0.00000 0.00000 0.00000 -0.22329 0.00000 0.00000 -0.22329 0.00000 0.00000 0.00000 0.44657 0.00000 0.00000 0.44657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59269 *10**21 V / m**2 V20 TOT/SRF= -3.97739 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29635 0.00000 0.00000 2.29635 0.00000 0.00000 0.00000 2.29635 0.00000 0.00000 2.29635 0.00000 0.00000 0.00000 -4.59269 0.00000 0.00000 -4.59269 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.230 0.000 0.000 -702.230 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401403E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046726E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046726E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557117E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557117E-02 :DEN : DENSITY INTEGRALS = -5974.759994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524427 -3.5524427 -3.5444636 -3.5444636 -3.5427814 :EIG00006: -3.5409719 -2.9731759 -2.9728083 -2.1773326 -2.1772801 :EIG00011: -2.1767409 -2.1765860 -2.1758753 -2.1758753 -2.1757435 :EIG00016: -2.1757435 -2.1747756 -2.1747381 -0.4962466 -0.3967089 :EIG00021: -0.0044299 0.0915383 0.1378588 0.1378588 0.1728703 :EIG00026: 0.2340290 0.2340290 0.2735786 0.2926430 0.3473764 :EIG00031: 0.3562316 0.3562316 0.3944165 0.4766682 0.5778849 :EIG00036: 0.5778849 0.6147307 0.7289081 0.7628222 0.8250391 :EIG00041: 0.8250391 0.8257879 0.9272153 1.0980827 1.1368540 :EIG00046: 1.1368540 1.1625238 1.2070701 1.2198555 1.2198555 :EIG00051: 1.3343322 1.3741299 1.5010529 1.5085622 1.5085622 :EIG00056: 1.6338677 1.6338677 1.6412174 1.7081150 1.7081150 :EIG00061: 1.7565412 1.7741887 1.8149727 1.9704057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124190 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181318 0.244898 2.00000000 :BAN00027: 27 0.208263 0.250159 2.00000000 :BAN00028: 28 0.215966 0.296763 2.00000000 :BAN00029: 29 0.222486 0.315532 2.00000000 :BAN00030: 30 0.231414 0.347377 1.95320947 :BAN00031: 31 0.286453 0.365943 1.89466473 :BAN00032: 32 0.286510 0.369981 1.86362725 :BAN00033: 33 0.322098 0.459962 0.17728490 :BAN00034: 34 0.322859 0.484458 0.11121364 :BAN00035: 35 0.402888 0.577885 0.00000000 :BAN00036: 36 0.402924 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626968 0.816252 0.00000000 :BAN00039: 39 0.691191 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153756 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465939 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851733 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618321 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523323325 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445085128 Ry :2S 001: 2S -59.371811193 Ry :2PP001: 2P* -51.073767353 Ry :2P 001: 2P -50.156366269 Ry :3S 001: 3S -6.039951115 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.105 0.000 0.000 551.105 :1S 002: 1S -860.281497711 Ry :2S 002: 2S -108.413553126 Ry :2PP002: 2P* -96.770150288 Ry :2P 002: 2P -94.082860060 Ry :3S 002: 3S -13.170313866 Ry :3PP002: 3P* -9.259262414 Ry :3P 002: 3P -8.890207306 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983594 0.000000 14883.114275 14889.097869 :RTO002: 2 39.161269 0.000000 34991.579755 35030.741024 :RTO003: 3 13.989999 0.000000 0.000000 13.989999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506816 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510193 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191414 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512385 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008602 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002106 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001421 :DIS : CHARGE DISTANCE ( 0.0008602 for atom 1 spin 1) 0.0004043 :BIG check (qbig,qrms,qtot) 0.287D-03 0.366D-03 0.404D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000389 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001831 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.529D+01 :INFO : Number of Memory Steps 8 Skipping 136 :INFO : Reduction 0.9916 Expected 0.0084 Next 0.0080 All 0.9949 :INFO : Bounds 0.498D-01 0.200D+00 0.126D+02 0.498D-01 :DIRM : MEMORY 8/8 RESCALE 5.289 RED 0.992 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.498D-01 0.796D-02 :DIRP : |BROYD|= 0.252D-05 |PRATT|= 0.424D-04 ANGLE= 92.9 DEGREES :DIRB : |BROYD|= 0.787D-05 |PRATT|= 0.451D-03 ANGLE= 108.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547601 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520859 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192955 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.125 0.000 0.000 -151.125 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.125 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.125000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34252E+00 :EFG001: EFG = 0.44652 *10**21 V / m**2 V20 TOT/SRF= 0.38670 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22326 0.00000 0.00000 -0.22326 0.00000 0.00000 0.00000 -0.22326 0.00000 0.00000 -0.22326 0.00000 0.00000 0.00000 0.44652 0.00000 0.00000 0.44652 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59276 *10**21 V / m**2 V20 TOT/SRF= -3.97745 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29638 0.00000 0.00000 2.29638 0.00000 0.00000 0.00000 2.29638 0.00000 0.00000 2.29638 0.00000 0.00000 0.00000 -4.59276 0.00000 0.00000 -4.59276 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.227 0.000 0.000 -702.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401423E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401423E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046720E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046720E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557107E-02 :DEN : DENSITY INTEGRALS = -5974.759991 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524430 -3.5524430 -3.5444638 -3.5444638 -3.5427818 :EIG00006: -3.5409723 -2.9731759 -2.9728083 -2.1773325 -2.1772800 :EIG00011: -2.1767408 -2.1765859 -2.1758751 -2.1758751 -2.1757433 :EIG00016: -2.1757433 -2.1747754 -2.1747379 -0.4962467 -0.3967088 :EIG00021: -0.0044299 0.0915382 0.1378586 0.1378586 0.1728701 :EIG00026: 0.2340288 0.2340288 0.2735784 0.2926427 0.3473762 :EIG00031: 0.3562313 0.3562313 0.3944163 0.4766682 0.5778848 :EIG00036: 0.5778848 0.6147307 0.7289080 0.7628221 0.8250391 :EIG00041: 0.8250391 0.8257878 0.9272153 1.0980827 1.1368540 :EIG00046: 1.1368540 1.1625238 1.2070702 1.2198555 1.2198555 :EIG00051: 1.3343322 1.3741299 1.5010529 1.5085622 1.5085622 :EIG00056: 1.6338677 1.6338677 1.6412173 1.7081149 1.7081149 :EIG00061: 1.7565412 1.7741886 1.8149727 1.9704058 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124190 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181318 0.244898 2.00000000 :BAN00027: 27 0.208263 0.250159 2.00000000 :BAN00028: 28 0.215965 0.296763 2.00000000 :BAN00029: 29 0.222486 0.315532 2.00000000 :BAN00030: 30 0.231414 0.347377 1.95320937 :BAN00031: 31 0.286453 0.365942 1.89466487 :BAN00032: 32 0.286510 0.369981 1.86362744 :BAN00033: 33 0.322098 0.459962 0.17728490 :BAN00034: 34 0.322859 0.484458 0.11121342 :BAN00035: 35 0.402888 0.577885 0.00000000 :BAN00036: 36 0.402923 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626968 0.816252 0.00000000 :BAN00039: 39 0.691191 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153758 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465895 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618316 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523328121 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445085401 Ry :2S 001: 2S -59.371811519 Ry :2PP001: 2P* -51.073767671 Ry :2P 001: 2P -50.156366588 Ry :3S 001: 3S -6.039951446 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.104 0.000 0.000 551.104 :1S 002: 1S -860.281497357 Ry :2S 002: 2S -108.413552826 Ry :2PP002: 2P* -96.770149978 Ry :2P 002: 2P -94.082859751 Ry :3S 002: 3S -13.170313697 Ry :3PP002: 3P* -9.259262247 Ry :3P 002: 3P -8.890207141 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983595 0.000000 14883.114268 14889.097862 :RTO002: 2 39.161267 0.000000 34991.579749 35030.741016 :RTO003: 3 13.989999 0.000000 0.000000 13.989999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506799 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529499 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547601 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520859 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192955 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008621 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002113 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001425 :DIS : CHARGE DISTANCE ( 0.0008621 for atom 1 spin 1) 0.0004053 :BIG check (qbig,qrms,qtot) 0.287D-03 0.367D-03 0.405D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000390 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001835 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 137 :INFO : Reduction 1.0022 Expected 0.0080 Next 0.0078 All 1.0023 :INFO : Bounds 0.497D-01 0.200D+00 0.129D+02 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 5.383 RED 1.002 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.497D-01 0.777D-02 :DIRP : |BROYD|= 0.172D-05 |PRATT|= 0.432D-04 ANGLE= 96.2 DEGREES :DIRB : |BROYD|= 0.426D-05 |PRATT|= 0.451D-03 ANGLE= 111.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547599 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512386 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192956 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.123 0.000 0.000 -151.123 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.123 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34252E+00 :EFG001: EFG = 0.44646 *10**21 V / m**2 V20 TOT/SRF= 0.38665 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 0.44646 0.00000 0.00000 0.44646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59280 *10**21 V / m**2 V20 TOT/SRF= -3.97748 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29640 0.00000 0.00000 2.29640 0.00000 0.00000 0.00000 2.29640 0.00000 0.00000 2.29640 0.00000 0.00000 0.00000 -4.59280 0.00000 0.00000 -4.59280 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.227 0.000 0.000 -702.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401437E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401437E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046718E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046718E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557102E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557102E-02 :DEN : DENSITY INTEGRALS = -5974.759989 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524432 -3.5524432 -3.5444641 -3.5444641 -3.5427820 :EIG00006: -3.5409725 -2.9731759 -2.9728082 -2.1773324 -2.1772798 :EIG00011: -2.1767407 -2.1765858 -2.1758750 -2.1758750 -2.1757432 :EIG00016: -2.1757432 -2.1747753 -2.1747378 -0.4962467 -0.3967088 :EIG00021: -0.0044299 0.0915381 0.1378585 0.1378585 0.1728698 :EIG00026: 0.2340288 0.2340288 0.2735783 0.2926425 0.3473760 :EIG00031: 0.3562312 0.3562312 0.3944160 0.4766682 0.5778848 :EIG00036: 0.5778848 0.6147307 0.7289079 0.7628221 0.8250391 :EIG00041: 0.8250391 0.8257878 0.9272153 1.0980828 1.1368540 :EIG00046: 1.1368540 1.1625238 1.2070702 1.2198555 1.2198555 :EIG00051: 1.3343322 1.3741299 1.5010528 1.5085622 1.5085622 :EIG00056: 1.6338677 1.6338677 1.6412172 1.7081148 1.7081148 :EIG00061: 1.7565412 1.7741886 1.8149726 1.9704058 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124189 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181318 0.244898 2.00000000 :BAN00027: 27 0.208263 0.250159 2.00000000 :BAN00028: 28 0.215965 0.296762 2.00000000 :BAN00029: 29 0.222486 0.315532 2.00000000 :BAN00030: 30 0.231414 0.347377 1.95320919 :BAN00031: 31 0.286453 0.365942 1.89466544 :BAN00032: 32 0.286510 0.369981 1.86362758 :BAN00033: 33 0.322097 0.459962 0.17728458 :BAN00034: 34 0.322858 0.484458 0.11121321 :BAN00035: 35 0.402888 0.577885 0.00000000 :BAN00036: 36 0.402923 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626968 0.816252 0.00000000 :BAN00039: 39 0.691191 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153759 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465905 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851732 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618310 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523331164 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445085670 Ry :2S 001: 2S -59.371811798 Ry :2PP001: 2P* -51.073767949 Ry :2P 001: 2P -50.156366865 Ry :3S 001: 3S -6.039951686 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.104 0.000 0.000 551.104 :1S 002: 1S -860.281497096 Ry :2S 002: 2S -108.413552600 Ry :2PP002: 2P* -96.770149745 Ry :2P 002: 2P -94.082859520 Ry :3S 002: 3S -13.170313560 Ry :3PP002: 3P* -9.259262110 Ry :3P 002: 3P -8.890207007 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983595 0.000000 14883.114264 14889.097860 :RTO002: 2 39.161266 0.000000 34991.579744 35030.741010 :RTO003: 3 13.989999 0.000000 0.000000 13.989999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506786 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510181 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191409 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547599 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512386 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192956 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008634 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002117 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001427 :DIS : CHARGE DISTANCE ( 0.0008634 for atom 1 spin 1) 0.0004059 :BIG check (qbig,qrms,qtot) 0.288D-03 0.368D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000391 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001838 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.548D+01 :INFO : Number of Memory Steps 8 Skipping 138 :INFO : Reduction 1.0015 Expected 0.0078 Next 0.0077 All 1.0016 :INFO : Bounds 0.496D-01 0.200D+00 0.129D+02 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 5.482 RED 1.002 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.496D-01 0.775D-02 :DIRP : |BROYD|= 0.751D-05 |PRATT|= 0.440D-04 ANGLE= 113.6 DEGREES :DIRB : |BROYD|= 0.167D-04 |PRATT|= 0.451D-03 ANGLE= 128.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547613 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520850 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512390 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192953 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.123 0.000 0.000 -151.123 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.123 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34252E+00 :EFG001: EFG = 0.44641 *10**21 V / m**2 V20 TOT/SRF= 0.38661 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -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 0.44641 0.00000 0.00000 0.44641 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59275 *10**21 V / m**2 V20 TOT/SRF= -3.97744 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29637 0.00000 0.00000 2.29637 0.00000 0.00000 0.00000 2.29637 0.00000 0.00000 2.29637 0.00000 0.00000 0.00000 -4.59275 0.00000 0.00000 -4.59275 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.231 0.000 0.000 -702.231 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.343 0.000 0.000 -15.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401469E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401469E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046733E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046733E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557105E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557105E-02 :DEN : DENSITY INTEGRALS = -5974.759986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524440 -3.5524440 -3.5444649 -3.5444649 -3.5427828 :EIG00006: -3.5409734 -2.9731758 -2.9728082 -2.1773317 -2.1772791 :EIG00011: -2.1767400 -2.1765851 -2.1758743 -2.1758743 -2.1757425 :EIG00016: -2.1757425 -2.1747747 -2.1747372 -0.4962464 -0.3967086 :EIG00021: -0.0044300 0.0915379 0.1378582 0.1378582 0.1728693 :EIG00026: 0.2340287 0.2340287 0.2735778 0.2926420 0.3473753 :EIG00031: 0.3562309 0.3562309 0.3944153 0.4766682 0.5778847 :EIG00036: 0.5778847 0.6147309 0.7289078 0.7628220 0.8250391 :EIG00041: 0.8250391 0.8257880 0.9272153 1.0980827 1.1368541 :EIG00046: 1.1368541 1.1625237 1.2070702 1.2198557 1.2198557 :EIG00051: 1.3343323 1.3741302 1.5010529 1.5085622 1.5085622 :EIG00056: 1.6338678 1.6338678 1.6412174 1.7081148 1.7081148 :EIG00061: 1.7565412 1.7741888 1.8149725 1.9704057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124189 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181317 0.244898 2.00000000 :BAN00027: 27 0.208263 0.250158 2.00000000 :BAN00028: 28 0.215965 0.296762 2.00000000 :BAN00029: 29 0.222486 0.315532 2.00000000 :BAN00030: 30 0.231414 0.347376 1.95320864 :BAN00031: 31 0.286452 0.365942 1.89466698 :BAN00032: 32 0.286509 0.369981 1.86362784 :BAN00033: 33 0.322097 0.459961 0.17728400 :BAN00034: 34 0.322858 0.484458 0.11121253 :BAN00035: 35 0.402887 0.577885 0.00000000 :BAN00036: 36 0.402923 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626968 0.816252 0.00000000 :BAN00039: 39 0.691191 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153764 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465886 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851729 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618330 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523332977 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445086880 Ry :2S 001: 2S -59.371813159 Ry :2PP001: 2P* -51.073769300 Ry :2P 001: 2P -50.156368218 Ry :3S 001: 3S -6.039952551 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.108 0.000 0.000 551.108 :1S 002: 1S -860.281496212 Ry :2S 002: 2S -108.413551761 Ry :2PP002: 2P* -96.770148898 Ry :2P 002: 2P -94.082858673 Ry :3S 002: 3S -13.170312874 Ry :3PP002: 3P* -9.259261429 Ry :3P 002: 3P -8.890206330 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983595 0.000000 14883.114280 14889.097875 :RTO002: 2 39.161255 0.000000 34991.579716 35030.740970 :RTO003: 3 13.989999 0.000000 0.000000 13.989999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506740 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529564 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510158 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191404 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547613 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520850 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512390 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192953 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008694 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002138 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001430 :DIS : CHARGE DISTANCE ( 0.0008694 for atom 1 spin 1) 0.0004087 :BIG check (qbig,qrms,qtot) 0.290D-03 0.370D-03 0.409D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000394 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001852 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.559D+01 :INFO : Number of Memory Steps 8 Skipping 139 :INFO : Reduction 1.0079 Expected 0.0077 Next 0.0078 All 1.0076 :INFO : Bounds 0.492D-01 0.200D+00 0.128D+02 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 5.587 RED 1.008 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.492D-01 0.779D-02 :DIRP : |BROYD|= 0.899D-05 |PRATT|= 0.448D-04 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.181D-04 |PRATT|= 0.451D-03 ANGLE= 54.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520858 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512387 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192957 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300874 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.123 0.000 0.000 -151.123 partial forces :FOR003: 3.ATOM 15.343 0.000 0.000 -15.343 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 -151.123 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.343 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 -151.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.343000000 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 = 0.34252E+00 :EFG001: EFG = 0.44646 *10**21 V / m**2 V20 TOT/SRF= 0.38664 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 -0.22323 0.00000 0.00000 -0.22323 0.00000 0.00000 0.00000 0.44646 0.00000 0.00000 0.44646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59284 *10**21 V / m**2 V20 TOT/SRF= -3.97752 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29642 0.00000 0.00000 2.29642 0.00000 0.00000 0.00000 2.29642 0.00000 0.00000 2.29642 0.00000 0.00000 0.00000 -4.59284 0.00000 0.00000 -4.59284 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.228 0.000 0.000 -702.228 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401440E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401440E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557096E-02 :DEN : DENSITY INTEGRALS = -5974.759986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67548 v5,v5c,v5x 0.00287 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5524434 -3.5524434 -3.5444642 -3.5444642 -3.5427822 :EIG00006: -3.5409728 -2.9731758 -2.9728082 -2.1773323 -2.1772798 :EIG00011: -2.1767406 -2.1765857 -2.1758749 -2.1758749 -2.1757431 :EIG00016: -2.1757431 -2.1747752 -2.1747377 -0.4962467 -0.3967089 :EIG00021: -0.0044299 0.0915380 0.1378583 0.1378583 0.1728697 :EIG00026: 0.2340286 0.2340286 0.2735781 0.2926423 0.3473758 :EIG00031: 0.3562311 0.3562311 0.3944159 0.4766682 0.5778847 :EIG00036: 0.5778847 0.6147307 0.7289078 0.7628220 0.8250391 :EIG00041: 0.8250391 0.8257877 0.9272153 1.0980828 1.1368539 :EIG00046: 1.1368539 1.1625238 1.2070702 1.2198555 1.2198555 :EIG00051: 1.3343322 1.3741299 1.5010528 1.5085622 1.5085622 :EIG00056: 1.6338677 1.6338677 1.6412171 1.7081148 1.7081148 :EIG00061: 1.7565411 1.7741885 1.8149726 1.9704058 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124189 0.178318 2.00000000 :BAN00025: 25 0.140265 0.206627 2.00000000 :BAN00026: 26 0.181317 0.244898 2.00000000 :BAN00027: 27 0.208263 0.250159 2.00000000 :BAN00028: 28 0.215965 0.296762 2.00000000 :BAN00029: 29 0.222486 0.315532 2.00000000 :BAN00030: 30 0.231414 0.347377 1.95320916 :BAN00031: 31 0.286453 0.365942 1.89466539 :BAN00032: 32 0.286509 0.369981 1.86362773 :BAN00033: 33 0.322097 0.459962 0.17728461 :BAN00034: 34 0.322858 0.484458 0.11121310 :BAN00035: 35 0.402888 0.577885 0.00000000 :BAN00036: 36 0.402923 0.578021 0.00000000 :BAN00037: 37 0.614731 0.793144 0.00000000 :BAN00038: 38 0.626968 0.816252 0.00000000 :BAN00039: 39 0.691191 0.862971 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84076 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43134 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153760 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3357 0.0000 1.3396 1.2493 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465864 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851731 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0580 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.618304 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619141 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523335400 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445085724 Ry :2S 001: 2S -59.371811883 Ry :2PP001: 2P* -51.073768028 Ry :2P 001: 2P -50.156366945 Ry :3S 001: 3S -6.039951861 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.105 0.000 0.000 551.105 :1S 002: 1S -860.281496950 Ry :2S 002: 2S -108.413552486 Ry :2PP002: 2P* -96.770149625 Ry :2P 002: 2P -94.082859400 Ry :3S 002: 3S -13.170313513 Ry :3PP002: 3P* -9.259262064 Ry :3P 002: 3P -8.890206962 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983597 0.000000 14883.114259 14889.097855 :RTO002: 2 39.161265 0.000000 34991.579746 35030.741012 :RTO003: 3 13.989999 0.000000 0.000000 13.989999 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7506776 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1529525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510177 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191407 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520858 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512387 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192957 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0008642 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002121 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001430 :DIS : CHARGE DISTANCE ( 0.0008642 for atom 1 spin 1) 0.0004064 :BIG check (qbig,qrms,qtot) 0.288D-03 0.368D-03 0.406D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000391 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001840 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.744D+01 :INFO : Number of Memory Steps 8 Skipping 140 :INFO : Reduction 0.9930 Expected 0.0078 Next 0.2487 All 0.9934 :INFO : Bounds 0.495D-01 0.200D+00 0.402D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 7.445 RED 0.993 PRED 0.008 NEXT 0.249 :INFO : DMIXM and Projections 0.495D-01 0.249D+00 :DIRP : |BROYD|= 0.799D-03 |PRATT|= 0.597D-04 ANGLE= 71.8 DEGREES :DIRB : |BROYD|= 0.191D-02 |PRATT|= 0.453D-03 ANGLE= 58.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546715 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521555 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192888 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300873 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.123 0.000 0.000 -151.123 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.123 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.123000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34255E+00 :EFG001: EFG = 0.46168 *10**21 V / m**2 V20 TOT/SRF= 0.39983 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23084 0.00000 0.00000 -0.23084 0.00000 0.00000 0.00000 -0.23084 0.00000 0.00000 -0.23084 0.00000 0.00000 0.00000 0.46168 0.00000 0.00000 0.46168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.58417 *10**21 V / m**2 V20 TOT/SRF= -3.97001 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29208 0.00000 0.00000 2.29208 0.00000 0.00000 0.00000 2.29208 0.00000 0.00000 2.29208 0.00000 0.00000 0.00000 -4.58417 0.00000 0.00000 -4.58417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.058 0.000 0.000 -702.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.332 0.000 0.000 -15.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046909E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046909E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558698E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558698E-02 :DEN : DENSITY INTEGRALS = -5974.764059 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37077 -0.60355 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523193 -3.5523193 -3.5443394 -3.5443394 -3.5426519 :EIG00006: -3.5408422 -2.9732018 -2.9728342 -2.1773700 -2.1773175 :EIG00011: -2.1767786 -2.1766237 -2.1759128 -2.1759128 -2.1757810 :EIG00016: -2.1757810 -2.1748127 -2.1747752 -0.4962480 -0.3967165 :EIG00021: -0.0044207 0.0915927 0.1379216 0.1379216 0.1729656 :EIG00026: 0.2340660 0.2340660 0.2736538 0.2927372 0.3474858 :EIG00031: 0.3563020 0.3563020 0.3945326 0.4766692 0.5779170 :EIG00036: 0.5779170 0.6147250 0.7289475 0.7628438 0.8250396 :EIG00041: 0.8250396 0.8257900 0.9272176 1.0980678 1.1368500 :EIG00046: 1.1368500 1.1625258 1.2070610 1.2198514 1.2198514 :EIG00051: 1.3343298 1.3741236 1.5010561 1.5085619 1.5085619 :EIG00056: 1.6338614 1.6338614 1.6412345 1.7081337 1.7081337 :EIG00061: 1.7565466 1.7741916 1.8149912 1.9703947 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124227 0.178329 2.00000000 :BAN00025: 25 0.140299 0.206685 2.00000000 :BAN00026: 26 0.181358 0.244947 2.00000000 :BAN00027: 27 0.208300 0.250257 2.00000000 :BAN00028: 28 0.216049 0.296863 2.00000000 :BAN00029: 29 0.222532 0.315600 2.00000000 :BAN00030: 30 0.231434 0.347487 1.95328578 :BAN00031: 31 0.286555 0.366008 1.89444807 :BAN00032: 32 0.286612 0.370045 1.86356389 :BAN00033: 33 0.322208 0.460010 0.17738725 :BAN00034: 34 0.322969 0.484483 0.11131501 :BAN00035: 35 0.402980 0.577917 0.00000000 :BAN00036: 36 0.403015 0.578053 0.00000000 :BAN00037: 37 0.614725 0.793144 0.00000000 :BAN00038: 38 0.626970 0.816269 0.00000000 :BAN00039: 39 0.691215 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153011 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3395 1.2492 1.2233 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4150 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469433 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852008 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.618650 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129502 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521241382 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9554557423 = 26.1231260106 sum_i Sigma_oo(i)*n(i)/2= 81.5997815276 *n/2= 81.5849070744 :EORB -0.680516853678 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444930223 Ry :2S 001: 2S -59.371645309 Ry :2PP001: 2P* -51.073602492 Ry :2P 001: 2P -50.156201335 Ry :3S 001: 3S -6.039820881 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.916 0.000 0.000 550.916 :1S 002: 1S -860.281551687 Ry :2S 002: 2S -108.413602639 Ry :2PP002: 2P* -96.770200575 Ry :2P 002: 2P -94.082910248 Ry :3S 002: 3S -13.170353126 Ry :3PP002: 3P* -9.259301395 Ry :3P 002: 3P -8.890246034 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983360 0.000000 14883.114331 14889.097691 :RTO002: 2 39.161931 0.000000 34991.581616 35030.743548 :RTO003: 3 13.990136 0.000000 0.000000 13.990136 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513845 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522032 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512948 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192593 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546715 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521555 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192888 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001769 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000594 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000299 :DIS : CHARGE DISTANCE ( 0.0001769 for atom 1 spin 1) 0.0000887 :BIG check (qbig,qrms,qtot) 0.590D-04 0.772D-04 0.887D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88489 DISTAN 0.0000385 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000359 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.621D+01 :INFO : Number of Memory Steps 8 Skipping 141 :INFO : Reduction 0.7095 Expected 0.2487 Next 0.9966 All 0.2223 :INFO : Bounds 0.991D-01 0.200D+00 0.100D+00 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 6.207 RED 0.709 PRED 0.249 NEXT 0.997 :INFO : DMIXM and Projections 0.991D-01 0.997D+00 :DIRP : |BROYD|= 0.983D-04 |PRATT|= 0.980D-04 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.201D-03 ANGLE= 5.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521606 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.300711 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.142 0.000 0.000 -151.142 partial forces :FOR003: 3.ATOM 15.332 0.000 0.000 -15.332 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 -151.142 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.332 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 -151.142000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.332000000 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 = 0.34254E+00 :EFG001: EFG = 0.46004 *10**21 V / m**2 V20 TOT/SRF= 0.39841 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23002 0.00000 0.00000 -0.23002 0.00000 0.00000 0.00000 -0.23002 0.00000 0.00000 -0.23002 0.00000 0.00000 0.00000 0.46004 0.00000 0.00000 0.46004 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.58480 *10**21 V / m**2 V20 TOT/SRF= -3.97055 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29240 0.00000 0.00000 2.29240 0.00000 0.00000 0.00000 2.29240 0.00000 0.00000 2.29240 0.00000 0.00000 0.00000 -4.58480 0.00000 0.00000 -4.58480 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.034 0.000 0.000 -702.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396745E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396745E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046890E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046890E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558526E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558526E-02 :DEN : DENSITY INTEGRALS = -5974.764728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37077 -0.60355 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523166 -3.5523166 -3.5443366 -3.5443366 -3.5426487 :EIG00006: -3.5408390 -2.9732007 -2.9728331 -2.1773618 -2.1773092 :EIG00011: -2.1767704 -2.1766155 -2.1759046 -2.1759046 -2.1757728 :EIG00016: -2.1757728 -2.1748046 -2.1747671 -0.4962471 -0.3967146 :EIG00021: -0.0044198 0.0915926 0.1379227 0.1379227 0.1729663 :EIG00026: 0.2340673 0.2340673 0.2736562 0.2927395 0.3474877 :EIG00031: 0.3563033 0.3563033 0.3945346 0.4766711 0.5779196 :EIG00036: 0.5779196 0.6147257 0.7289478 0.7628453 0.8250403 :EIG00041: 0.8250403 0.8257909 0.9272184 1.0980692 1.1368499 :EIG00046: 1.1368499 1.1625277 1.2070634 1.2198528 1.2198528 :EIG00051: 1.3343312 1.3741239 1.5010563 1.5085635 1.5085635 :EIG00056: 1.6338618 1.6338618 1.6412326 1.7081334 1.7081334 :EIG00061: 1.7565480 1.7741912 1.8149925 1.9703963 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124227 0.178330 2.00000000 :BAN00025: 25 0.140300 0.206687 2.00000000 :BAN00026: 26 0.181359 0.244948 2.00000000 :BAN00027: 27 0.208302 0.250258 2.00000000 :BAN00028: 28 0.216050 0.296865 2.00000000 :BAN00029: 29 0.222532 0.315602 2.00000000 :BAN00030: 30 0.231433 0.347488 1.95328605 :BAN00031: 31 0.286557 0.366009 1.89444748 :BAN00032: 32 0.286614 0.370046 1.86356567 :BAN00033: 33 0.322211 0.460012 0.17738488 :BAN00034: 34 0.322971 0.484485 0.11131592 :BAN00035: 35 0.402983 0.577920 0.00000000 :BAN00036: 36 0.403017 0.578055 0.00000000 :BAN00037: 37 0.614726 0.793145 0.00000000 :BAN00038: 38 0.626972 0.816269 0.00000000 :BAN00039: 39 0.691216 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2497 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.490046 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629863 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: 2.1899 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129507 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521127037 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444931823 Ry :2S 001: 2S -59.371642684 Ry :2PP001: 2P* -51.073600324 Ry :2P 001: 2P -50.156199127 Ry :3S 001: 3S -6.039817660 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.892 0.000 0.000 550.892 :1S 002: 1S -860.281538043 Ry :2S 002: 2S -108.413590542 Ry :2PP002: 2P* -96.770188209 Ry :2P 002: 2P -94.082897918 Ry :3S 002: 3S -13.170344488 Ry :3PP002: 3P* -9.259292821 Ry :3P 002: 3P -8.890237536 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983485 0.000000 14883.114229 14889.097714 :RTO002: 2 39.161982 0.000000 34991.581362 35030.743344 :RTO003: 3 13.990132 0.000000 0.000000 13.990132 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514336 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512017 :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= 6.7546523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521606 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512267 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000567 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000206 :DIS : CHARGE DISTANCE ( 0.0001688 for atom 1 spin 1) 0.0000821 :BIG check (qbig,qrms,qtot) 0.563D-04 0.732D-04 0.821D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88492 DISTAN 0.0000284 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000573 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.592D+01 :INFO : Number of Memory Steps 8 Skipping 142 :INFO : Reduction 1.2414 Expected 0.9966 Next 0.6873 All 1.4484 :INFO : Bounds 0.684D-01 0.200D+00 0.145D+00 0.684D-01 :DIRM : MEMORY 8/8 RESCALE 5.922 RED 1.241 PRED 0.997 NEXT 0.687 :INFO : DMIXM and Projections 0.684D-01 0.687D+00 :DIRP : |BROYD|= 0.411D-04 |PRATT|= 0.476D-04 ANGLE= 130.8 DEGREES :DIRB : |BROYD|= 0.834D-04 |PRATT|= 0.199D-03 ANGLE= 144.5 DEGREES MSEC1 MIXING SCHEME WITH 0.068 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546589 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521585 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512252 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295102 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.142 0.000 0.000 -151.142 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.142 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.142000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34255E+00 :EFG001: EFG = 0.46092 *10**21 V / m**2 V20 TOT/SRF= 0.39917 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23046 0.00000 0.00000 -0.23046 0.00000 0.00000 0.00000 -0.23046 0.00000 0.00000 -0.23046 0.00000 0.00000 0.00000 0.46092 0.00000 0.00000 0.46092 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.58429 *10**21 V / m**2 V20 TOT/SRF= -3.97011 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29214 0.00000 0.00000 2.29214 0.00000 0.00000 0.00000 2.29214 0.00000 0.00000 2.29214 0.00000 0.00000 0.00000 -4.58429 0.00000 0.00000 -4.58429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.073 0.000 0.000 -702.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558637E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558637E-02 :DEN : DENSITY INTEGRALS = -5974.764572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37077 -0.60355 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523169 -3.5523169 -3.5443370 -3.5443370 -3.5426490 :EIG00006: -3.5408393 -2.9732013 -2.9728337 -2.1773639 -2.1773114 :EIG00011: -2.1767726 -2.1766177 -2.1759069 -2.1759069 -2.1757751 :EIG00016: -2.1757751 -2.1748068 -2.1747693 -0.4962472 -0.3967150 :EIG00021: -0.0044200 0.0915929 0.1379228 0.1379228 0.1729665 :EIG00026: 0.2340672 0.2340672 0.2736558 0.2927393 0.3474875 :EIG00031: 0.3563033 0.3563033 0.3945345 0.4766706 0.5779191 :EIG00036: 0.5779191 0.6147255 0.7289480 0.7628450 0.8250400 :EIG00041: 0.8250400 0.8257909 0.9272182 1.0980685 1.1368500 :EIG00046: 1.1368500 1.1625270 1.2070625 1.2198524 1.2198524 :EIG00051: 1.3343309 1.3741240 1.5010563 1.5085629 1.5085629 :EIG00056: 1.6338616 1.6338616 1.6412334 1.7081336 1.7081337 :EIG00061: 1.7565477 1.7741915 1.8149921 1.9703956 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124227 0.178330 2.00000000 :BAN00025: 25 0.140300 0.206687 2.00000000 :BAN00026: 26 0.181359 0.244948 2.00000000 :BAN00027: 27 0.208302 0.250258 2.00000000 :BAN00028: 28 0.216050 0.296865 2.00000000 :BAN00029: 29 0.222532 0.315602 2.00000000 :BAN00030: 30 0.231434 0.347488 1.95328604 :BAN00031: 31 0.286557 0.366009 1.89444777 :BAN00032: 32 0.286614 0.370046 1.86356466 :BAN00033: 33 0.322210 0.460012 0.17738555 :BAN00034: 34 0.322971 0.484484 0.11131598 :BAN00035: 35 0.402982 0.577919 0.00000000 :BAN00036: 36 0.403017 0.578055 0.00000000 :BAN00037: 37 0.614726 0.793145 0.00000000 :BAN00038: 38 0.626971 0.816269 0.00000000 :BAN00039: 39 0.691216 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2497 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.490088 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629894 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619268 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129507 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521179825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444930279 Ry :2S 001: 2S -59.371642746 Ry :2PP001: 2P* -51.073600218 Ry :2P 001: 2P -50.156199036 Ry :3S 001: 3S -6.039818095 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.917 0.000 0.000 550.917 :1S 002: 1S -860.281541902 Ry :2S 002: 2S -108.413593911 Ry :2PP002: 2P* -96.770191663 Ry :2P 002: 2P -94.082901361 Ry :3S 002: 3S -13.170346850 Ry :3PP002: 3P* -9.259295164 Ry :3P 002: 3P -8.890239857 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983474 0.000000 14883.114294 14889.097768 :RTO002: 2 39.162000 0.000000 34991.581456 35030.743456 :RTO003: 3 13.990134 0.000000 0.000000 13.990134 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514322 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512041 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546589 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521585 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512252 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001752 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0001752 for atom 1 spin 1) 0.0000842 :BIG check (qbig,qrms,qtot) 0.584D-04 0.756D-04 0.842D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88491 DISTAN 0.0000299 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000587 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.566D+01 :INFO : Number of Memory Steps 8 Skipping 143 :INFO : Reduction 1.0389 Expected 0.6873 Next 0.2639 All 1.0258 :INFO : Bounds 0.667D-01 0.200D+00 0.379D+00 0.667D-01 :DIRM : MEMORY 8/8 RESCALE 5.656 RED 1.039 PRED 0.687 NEXT 0.264 :INFO : DMIXM and Projections 0.667D-01 0.264D+00 :DIRP : |BROYD|= 0.673D-03 |PRATT|= 0.466D-04 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.144D-02 |PRATT|= 0.198D-03 ANGLE= 33.5 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545468 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521980 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512480 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192806 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.156 0.000 0.000 -151.156 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.156 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.156000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34251E+00 :EFG001: EFG = 0.44565 *10**21 V / m**2 V20 TOT/SRF= 0.38594 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22282 0.00000 0.00000 -0.22282 0.00000 0.00000 0.00000 -0.22282 0.00000 0.00000 -0.22282 0.00000 0.00000 0.00000 0.44565 0.00000 0.00000 0.44565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59317 *10**21 V / m**2 V20 TOT/SRF= -3.97780 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29659 0.00000 0.00000 2.29659 0.00000 0.00000 0.00000 2.29659 0.00000 0.00000 2.29659 0.00000 0.00000 0.00000 -4.59317 0.00000 0.00000 -4.59317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.334 0.000 0.000 -701.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.247 0.000 0.000 -15.247 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401213E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401213E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046355E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046355E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556719E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556719E-02 :DEN : DENSITY INTEGRALS = -5974.767067 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523076 -3.5523076 -3.5443274 -3.5443274 -3.5426422 :EIG00006: -3.5408325 -2.9731927 -2.9728251 -2.1773301 -2.1772775 :EIG00011: -2.1767387 -2.1765838 -2.1758716 -2.1758716 -2.1757398 :EIG00016: -2.1757398 -2.1747715 -2.1747340 -0.4962452 -0.3967083 :EIG00021: -0.0044150 0.0915908 0.1379228 0.1379228 0.1729667 :EIG00026: 0.2340690 0.2340690 0.2736637 0.2927439 0.3474935 :EIG00031: 0.3563047 0.3563047 0.3945407 0.4766795 0.5779273 :EIG00036: 0.5779273 0.6147283 0.7289470 0.7628500 0.8250453 :EIG00041: 0.8250453 0.8257917 0.9272224 1.0980784 1.1368486 :EIG00046: 1.1368486 1.1625391 1.2070760 1.2198577 1.2198577 :EIG00051: 1.3343364 1.3741217 1.5010575 1.5085718 1.5085718 :EIG00056: 1.6338637 1.6338637 1.6412211 1.7081303 1.7081303 :EIG00061: 1.7565527 1.7741871 1.8150003 1.9704065 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178333 2.00000000 :BAN00025: 25 0.140302 0.206693 2.00000000 :BAN00026: 26 0.181361 0.244949 2.00000000 :BAN00027: 27 0.208305 0.250259 2.00000000 :BAN00028: 28 0.216051 0.296869 2.00000000 :BAN00029: 29 0.222527 0.315607 2.00000000 :BAN00030: 30 0.231431 0.347494 1.95328898 :BAN00031: 31 0.286560 0.366009 1.89443404 :BAN00032: 32 0.286617 0.370045 1.86357914 :BAN00033: 33 0.322214 0.460019 0.17738018 :BAN00034: 34 0.322974 0.484493 0.11131766 :BAN00035: 35 0.402990 0.577927 0.00000000 :BAN00036: 36 0.403025 0.578063 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626982 0.816268 0.00000000 :BAN00039: 39 0.691221 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2497 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.489179 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629392 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: 2.1899 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520277343 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956395 Ry :2S 001: 2S -59.371641165 Ry :2PP001: 2P* -51.073601550 Ry :2P 001: 2P -50.156200104 Ry :3S 001: 3S -6.039808227 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.439 0.000 0.000 550.439 :1S 002: 1S -860.281482772 Ry :2S 002: 2S -108.413542257 Ry :2PP002: 2P* -96.770138739 Ry :2P 002: 2P -94.082848604 Ry :3S 002: 3S -13.170309971 Ry :3PP002: 3P* -9.259258589 Ry :3P 002: 3P -8.890203607 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983643 0.000000 14883.113208 14889.096851 :RTO002: 2 39.161713 0.000000 34991.579890 35030.741603 :RTO003: 3 13.990093 0.000000 0.000000 13.990093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514702 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511722 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192656 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545468 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521980 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512480 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192806 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000851 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000711 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0000851 for atom 1 spin 1) 0.0000565 :BIG check (qbig,qrms,qtot) 0.284D-04 0.456D-04 0.565D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000236 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000378 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.534D+01 :INFO : Number of Memory Steps 8 Skipping 144 :INFO : Reduction 0.7215 Expected 0.2639 Next 0.3705 All 0.6521 :INFO : Bounds 0.102D+00 0.200D+00 0.270D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 5.337 RED 0.721 PRED 0.264 NEXT 0.371 :INFO : DMIXM and Projections 0.102D+00 0.371D+00 :DIRP : |BROYD|= 0.446D-04 |PRATT|= 0.534D-04 ANGLE= 103.0 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.198D-03 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545439 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522032 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512458 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295105 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.895 0.000 0.000 -150.895 partial forces :FOR003: 3.ATOM 15.247 0.000 0.000 -15.247 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 -150.895 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.247 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 -150.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.247000000 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 = 0.34252E+00 :EFG001: EFG = 0.44459 *10**21 V / m**2 V20 TOT/SRF= 0.38503 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22230 0.00000 0.00000 -0.22230 0.00000 0.00000 0.00000 -0.22230 0.00000 0.00000 -0.22230 0.00000 0.00000 0.00000 0.44459 0.00000 0.00000 0.44459 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59388 *10**21 V / m**2 V20 TOT/SRF= -3.97842 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29694 0.00000 0.00000 2.29694 0.00000 0.00000 0.00000 2.29694 0.00000 0.00000 2.29694 0.00000 0.00000 0.00000 -4.59388 0.00000 0.00000 -4.59388 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.200 0.000 0.000 -701.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.258 0.000 0.000 -15.258 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046335E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046335E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556586E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556586E-02 :DEN : DENSITY INTEGRALS = -5974.767002 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46603 v5,v5c,v5x -1.37076 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523045 -3.5523045 -3.5443243 -3.5443243 -3.5426408 :EIG00006: -3.5408311 -2.9731948 -2.9728272 -2.1773313 -2.1772788 :EIG00011: -2.1767399 -2.1765850 -2.1758729 -2.1758729 -2.1757411 :EIG00016: -2.1757411 -2.1747728 -2.1747354 -0.4962441 -0.3967077 :EIG00021: -0.0044147 0.0915935 0.1379249 0.1379249 0.1729705 :EIG00026: 0.2340706 0.2340706 0.2736650 0.2927460 0.3474971 :EIG00031: 0.3563065 0.3563065 0.3945442 0.4766791 0.5779277 :EIG00036: 0.5779277 0.6147290 0.7289490 0.7628505 0.8250454 :EIG00041: 0.8250454 0.8257924 0.9272224 1.0980767 1.1368490 :EIG00046: 1.1368490 1.1625392 1.2070754 1.2198578 1.2198578 :EIG00051: 1.3343363 1.3741224 1.5010578 1.5085713 1.5085713 :EIG00056: 1.6338636 1.6338636 1.6412236 1.7081313 1.7081313 :EIG00061: 1.7565525 1.7741885 1.8150008 1.9704052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124228 0.178334 2.00000000 :BAN00025: 25 0.140304 0.206694 2.00000000 :BAN00026: 26 0.181363 0.244951 2.00000000 :BAN00027: 27 0.208306 0.250262 2.00000000 :BAN00028: 28 0.216054 0.296871 2.00000000 :BAN00029: 29 0.222530 0.315608 2.00000000 :BAN00030: 30 0.231433 0.347498 1.95329211 :BAN00031: 31 0.286563 0.366011 1.89442256 :BAN00032: 32 0.286620 0.370047 1.86357666 :BAN00033: 33 0.322216 0.460020 0.17738804 :BAN00034: 34 0.322977 0.484493 0.11132063 :BAN00035: 35 0.402992 0.577928 0.00000000 :BAN00036: 36 0.403027 0.578063 0.00000000 :BAN00037: 37 0.614729 0.793150 0.00000000 :BAN00038: 38 0.626982 0.816269 0.00000000 :BAN00039: 39 0.691221 0.862977 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3396 1.2496 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.488704 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851892 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629443 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520229407 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444958845 Ry :2S 001: 2S -59.371642290 Ry :2PP001: 2P* -51.073602865 Ry :2P 001: 2P -50.156201401 Ry :3S 001: 3S -6.039805806 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.369 0.000 0.000 550.369 :1S 002: 1S -860.281486465 Ry :2S 002: 2S -108.413545405 Ry :2PP002: 2P* -96.770142000 Ry :2P 002: 2P -94.082851849 Ry :3S 002: 3S -13.170311364 Ry :3PP002: 3P* -9.259259973 Ry :3P 002: 3P -8.890204959 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983617 0.000000 14883.113198 14889.096815 :RTO002: 2 39.161715 0.000000 34991.579812 35030.741528 :RTO003: 3 13.990103 0.000000 0.000000 13.990103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514851 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522581 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511789 :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= 6.7545439 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522032 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512458 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192790 :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 = 0.0000623 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000094 :DIS : CHARGE DISTANCE ( 0.0000684 for atom 1 spin 1) 0.0000467 :BIG check (qbig,qrms,qtot) 0.228D-04 0.379D-04 0.467D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000240 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000346 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.503D+01 :INFO : Number of Memory Steps 8 Skipping 145 :INFO : Reduction 0.9672 Expected 0.3705 Next 0.3426 All 0.9238 :INFO : Bounds 0.111D+00 0.200D+00 0.292D+00 0.111D+00 :DIRM : MEMORY 8/8 RESCALE 5.026 RED 0.967 PRED 0.371 NEXT 0.343 :INFO : DMIXM and Projections 0.111D+00 0.343D+00 :DIRP : |BROYD|= 0.720D-04 |PRATT|= 0.553D-04 ANGLE= 94.6 DEGREES :DIRB : |BROYD|= 0.289D-03 |PRATT|= 0.197D-03 ANGLE= 43.0 DEGREES MSEC1 MIXING SCHEME WITH 0.111 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545465 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512411 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.831 0.000 0.000 -150.831 partial forces :FOR003: 3.ATOM 15.258 0.000 0.000 -15.258 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 -150.831 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.258 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 -150.831000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.258000000 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 = 0.34252E+00 :EFG001: EFG = 0.44317 *10**21 V / m**2 V20 TOT/SRF= 0.38380 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22158 0.00000 0.00000 -0.22158 0.00000 0.00000 0.00000 -0.22158 0.00000 0.00000 -0.22158 0.00000 0.00000 0.00000 0.44317 0.00000 0.00000 0.44317 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59517 *10**21 V / m**2 V20 TOT/SRF= -3.97954 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29759 0.00000 0.00000 2.29759 0.00000 0.00000 0.00000 2.29759 0.00000 0.00000 2.29759 0.00000 0.00000 0.00000 -4.59517 0.00000 0.00000 -4.59517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.063 0.000 0.000 -701.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.280 0.000 0.000 -15.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402310E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556361E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556361E-02 :DEN : DENSITY INTEGRALS = -5974.766562 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46603 v5,v5c,v5x -1.37075 -0.60356 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523037 -3.5523037 -3.5443236 -3.5443236 -3.5426442 :EIG00006: -3.5408345 -2.9731971 -2.9728295 -2.1773343 -2.1772818 :EIG00011: -2.1767429 -2.1765880 -2.1758761 -2.1758761 -2.1757443 :EIG00016: -2.1757443 -2.1747761 -2.1747387 -0.4962426 -0.3967072 :EIG00021: -0.0044148 0.0915963 0.1379258 0.1379258 0.1729737 :EIG00026: 0.2340715 0.2340715 0.2736637 0.2927456 0.3474995 :EIG00031: 0.3563067 0.3563067 0.3945460 0.4766781 0.5779267 :EIG00036: 0.5779267 0.6147299 0.7289510 0.7628504 0.8250456 :EIG00041: 0.8250456 0.8257936 0.9272220 1.0980743 1.1368499 :EIG00046: 1.1368499 1.1625390 1.2070745 1.2198579 1.2198579 :EIG00051: 1.3343362 1.3741239 1.5010581 1.5085701 1.5085701 :EIG00056: 1.6338638 1.6338638 1.6412271 1.7081324 1.7081324 :EIG00061: 1.7565519 1.7741908 1.8150008 1.9704031 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124230 0.178335 2.00000000 :BAN00025: 25 0.140304 0.206693 2.00000000 :BAN00026: 26 0.181365 0.244952 2.00000000 :BAN00027: 27 0.208308 0.250264 2.00000000 :BAN00028: 28 0.216054 0.296871 2.00000000 :BAN00029: 29 0.222532 0.315608 2.00000000 :BAN00030: 30 0.231434 0.347500 1.95329525 :BAN00031: 31 0.286564 0.366011 1.89440804 :BAN00032: 32 0.286621 0.370048 1.86357460 :BAN00033: 33 0.322216 0.460020 0.17739984 :BAN00034: 34 0.322976 0.484493 0.11132228 :BAN00035: 35 0.402992 0.577927 0.00000000 :BAN00036: 36 0.403026 0.578062 0.00000000 :BAN00037: 37 0.614730 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816271 0.00000000 :BAN00039: 39 0.691220 0.862979 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153061 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2496 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.487409 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851896 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629541 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520280799 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969240 Ry :2S 001: 2S -59.371651235 Ry :2PP001: 2P* -51.073612078 Ry :2P 001: 2P -50.156210588 Ry :3S 001: 3S -6.039806860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.306 0.000 0.000 550.306 :1S 002: 1S -860.281494498 Ry :2S 002: 2S -108.413552250 Ry :2PP002: 2P* -96.770149084 Ry :2P 002: 2P -94.082858901 Ry :3S 002: 3S -13.170314680 Ry :3PP002: 3P* -9.259263266 Ry :3P 002: 3P -8.890208186 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983575 0.000000 14883.113246 14889.096821 :RTO002: 2 39.161721 0.000000 34991.579673 35030.741393 :RTO003: 3 13.990113 0.000000 0.000000 13.990113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514821 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522535 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511825 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192726 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545465 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512411 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000494 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000542 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0000542 for atom 2 spin 1) 0.0000370 :BIG check (qbig,qrms,qtot) 0.181D-04 0.301D-04 0.370D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000244 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000289 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 146 :INFO : Reduction 0.9302 Expected 0.3426 Next 0.2190 All 0.8488 :INFO : Bounds 0.130D+00 0.200D+00 0.457D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 4.690 RED 0.930 PRED 0.343 NEXT 0.219 :INFO : DMIXM and Projections 0.130D+00 0.219D+00 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.618D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.307D-03 |PRATT|= 0.196D-03 ANGLE= 35.3 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545515 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522153 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512336 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192754 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295101 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.757 0.000 0.000 -150.757 partial forces :FOR003: 3.ATOM 15.280 0.000 0.000 -15.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.757 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.757000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.280000000 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 = 0.34252E+00 :EFG001: EFG = 0.44648 *10**21 V / m**2 V20 TOT/SRF= 0.38666 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22324 0.00000 0.00000 -0.22324 0.00000 0.00000 0.00000 -0.22324 0.00000 0.00000 -0.22324 0.00000 0.00000 0.00000 0.44648 0.00000 0.00000 0.44648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59557 *10**21 V / m**2 V20 TOT/SRF= -3.97988 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29778 0.00000 0.00000 2.29778 0.00000 0.00000 0.00000 2.29778 0.00000 0.00000 2.29778 0.00000 0.00000 0.00000 -4.59557 0.00000 0.00000 -4.59557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.466 0.000 0.000 -701.466 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.292 0.000 0.000 -15.292 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401875E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401875E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556400E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556400E-02 :DEN : DENSITY INTEGRALS = -5974.766028 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46603 v5,v5c,v5x -1.37075 -0.60356 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522991 -3.5522991 -3.5443190 -3.5443190 -3.5426485 :EIG00006: -3.5408388 -2.9731942 -2.9728266 -2.1773414 -2.1772889 :EIG00011: -2.1767500 -2.1765952 -2.1758834 -2.1758834 -2.1757516 :EIG00016: -2.1757516 -2.1747835 -2.1747460 -0.4962453 -0.3967102 :EIG00021: -0.0044156 0.0915976 0.1379246 0.1379246 0.1729776 :EIG00026: 0.2340700 0.2340700 0.2736627 0.2927443 0.3475043 :EIG00031: 0.3563062 0.3563062 0.3945513 0.4766777 0.5779257 :EIG00036: 0.5779257 0.6147287 0.7289513 0.7628501 0.8250458 :EIG00041: 0.8250458 0.8257935 0.9272209 1.0980753 1.1368501 :EIG00046: 1.1368501 1.1625397 1.2070743 1.2198577 1.2198577 :EIG00051: 1.3343364 1.3741230 1.5010573 1.5085694 1.5085694 :EIG00056: 1.6338644 1.6338644 1.6412252 1.7081327 1.7081327 :EIG00061: 1.7565525 1.7741900 1.8150013 1.9704033 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124231 0.178334 2.00000000 :BAN00025: 25 0.140303 0.206693 2.00000000 :BAN00026: 26 0.181364 0.244950 2.00000000 :BAN00027: 27 0.208308 0.250266 2.00000000 :BAN00028: 28 0.216055 0.296870 2.00000000 :BAN00029: 29 0.222532 0.315607 2.00000000 :BAN00030: 30 0.231433 0.347505 1.95330180 :BAN00031: 31 0.286564 0.366011 1.89437974 :BAN00032: 32 0.286622 0.370047 1.86357498 :BAN00033: 33 0.322215 0.460019 0.17741688 :BAN00034: 34 0.322976 0.484493 0.11132661 :BAN00035: 35 0.402993 0.577926 0.00000000 :BAN00036: 36 0.403028 0.578061 0.00000000 :BAN00037: 37 0.614729 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816271 0.00000000 :BAN00039: 39 0.691220 0.862978 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153049 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3396 1.2496 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.484709 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629619 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520404160 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975541 Ry :2S 001: 2S -59.371654822 Ry :2PP001: 2P* -51.073616115 Ry :2P 001: 2P -50.156214585 Ry :3S 001: 3S -6.039805247 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.546 0.000 0.000 550.546 :1S 002: 1S -860.281505583 Ry :2S 002: 2S -108.413562243 Ry :2PP002: 2P* -96.770159274 Ry :2P 002: 2P -94.082869065 Ry :3S 002: 3S -13.170322244 Ry :3PP002: 3P* -9.259270790 Ry :3P 002: 3P -8.890215659 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983564 0.000000 14883.113484 14889.097049 :RTO002: 2 39.161830 0.000000 34991.579736 35030.741566 :RTO003: 3 13.990096 0.000000 0.000000 13.990096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514849 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522413 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511953 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192705 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545515 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522153 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512336 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192754 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000377 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000047 :DIS : CHARGE DISTANCE ( 0.0000377 for atom 2 spin 1) 0.0000223 :BIG check (qbig,qrms,qtot) 0.126D-04 0.184D-04 0.223D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000184 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000219 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 147 :INFO : Reduction 0.7549 Expected 0.2190 Next 0.1886 All 0.7558 :INFO : Bounds 0.173D+00 0.200D+00 0.530D+00 0.173D+00 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 0.755 PRED 0.219 NEXT 0.189 :INFO : DMIXM and Projections 0.173D+00 0.189D+00 :DIRP : |BROYD|= 0.813D-04 |PRATT|= 0.580D-04 ANGLE= 24.6 DEGREES :DIRB : |BROYD|= 0.201D-03 |PRATT|= 0.195D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.173 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545571 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522181 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295098 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.920 0.000 0.000 -150.920 partial forces :FOR003: 3.ATOM 15.292 0.000 0.000 -15.292 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 -150.920 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.292 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 -150.920000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.292000000 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 = 0.34252E+00 :EFG001: EFG = 0.44922 *10**21 V / m**2 V20 TOT/SRF= 0.38903 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22461 0.00000 0.00000 -0.22461 0.00000 0.00000 0.00000 -0.22461 0.00000 0.00000 -0.22461 0.00000 0.00000 0.00000 0.44922 0.00000 0.00000 0.44922 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59581 *10**21 V / m**2 V20 TOT/SRF= -3.98009 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29790 0.00000 0.00000 2.29790 0.00000 0.00000 0.00000 2.29790 0.00000 0.00000 2.29790 0.00000 0.00000 0.00000 -4.59581 0.00000 0.00000 -4.59581 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.746 0.000 0.000 -701.746 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046310E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046310E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556511E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556511E-02 :DEN : DENSITY INTEGRALS = -5974.765945 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522950 -3.5522950 -3.5443148 -3.5443148 -3.5426504 :EIG00006: -3.5408407 -2.9731939 -2.9728263 -2.1773437 -2.1772912 :EIG00011: -2.1767524 -2.1765975 -2.1758858 -2.1758858 -2.1757540 :EIG00016: -2.1757540 -2.1747859 -2.1747484 -0.4962464 -0.3967115 :EIG00021: -0.0044159 0.0915995 0.1379248 0.1379248 0.1729813 :EIG00026: 0.2340697 0.2340697 0.2736626 0.2927444 0.3475087 :EIG00031: 0.3563067 0.3563067 0.3945560 0.4766778 0.5779256 :EIG00036: 0.5779256 0.6147282 0.7289524 0.7628500 0.8250459 :EIG00041: 0.8250459 0.8257937 0.9272204 1.0980755 1.1368503 :EIG00046: 1.1368503 1.1625398 1.2070742 1.2198577 1.2198577 :EIG00051: 1.3343366 1.3741228 1.5010571 1.5085691 1.5085691 :EIG00056: 1.6338647 1.6338647 1.6412248 1.7081332 1.7081332 :EIG00061: 1.7565529 1.7741898 1.8150016 1.9704030 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124232 0.178335 2.00000000 :BAN00025: 25 0.140303 0.206693 2.00000000 :BAN00026: 26 0.181365 0.244950 2.00000000 :BAN00027: 27 0.208309 0.250269 2.00000000 :BAN00028: 28 0.216056 0.296870 2.00000000 :BAN00029: 29 0.222533 0.315607 2.00000000 :BAN00030: 30 0.231434 0.347509 1.95330686 :BAN00031: 31 0.286566 0.366011 1.89435827 :BAN00032: 32 0.286624 0.370048 1.86357444 :BAN00033: 33 0.322216 0.460020 0.17743010 :BAN00034: 34 0.322976 0.484493 0.11133032 :BAN00035: 35 0.402994 0.577926 0.00000000 :BAN00036: 36 0.403029 0.578061 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816271 0.00000000 :BAN00039: 39 0.691220 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153035 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3397 1.2496 1.2233 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.482865 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629674 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520406670 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444976022 Ry :2S 001: 2S -59.371654905 Ry :2PP001: 2P* -51.073616330 Ry :2P 001: 2P -50.156214790 Ry :3S 001: 3S -6.039803039 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.716 0.000 0.000 550.716 :1S 002: 1S -860.281507905 Ry :2S 002: 2S -108.413564379 Ry :2PP002: 2P* -96.770161431 Ry :2P 002: 2P -94.082871220 Ry :3S 002: 3S -13.170324638 Ry :3PP002: 3P* -9.259273182 Ry :3P 002: 3P -8.890218055 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983552 0.000000 14883.113678 14889.097230 :RTO002: 2 39.161881 0.000000 34991.579743 35030.741624 :RTO003: 3 13.990093 0.000000 0.000000 13.990093 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514937 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512040 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192710 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545571 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522181 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192735 :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 = 0.0000263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000024 :DIS : CHARGE DISTANCE ( 0.0000263 for atom 2 spin 1) 0.0000145 :BIG check (qbig,qrms,qtot) 0.878D-05 0.124D-04 0.145D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000137 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000176 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 148 :INFO : Reduction 0.7773 Expected 0.1886 Next 0.1030 All 0.8019 :INFO : Bounds 0.215D+00 0.200D+00 0.971D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.202 RED 0.777 PRED 0.189 NEXT 0.103 :INFO : DMIXM and Projections 0.200D+00 0.103D+00 :DIRP : |BROYD|= 0.749D-04 |PRATT|= 0.478D-04 ANGLE= 25.7 DEGREES :DIRB : |BROYD|= 0.174D-03 |PRATT|= 0.180D-03 ANGLE= 26.3 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545687 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512294 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295095 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.030 0.000 0.000 -151.030 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.030 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.030000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34252E+00 :EFG001: EFG = 0.45103 *10**21 V / m**2 V20 TOT/SRF= 0.39060 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22551 0.00000 0.00000 -0.22551 0.00000 0.00000 0.00000 -0.22551 0.00000 0.00000 -0.22551 0.00000 0.00000 0.00000 0.45103 0.00000 0.00000 0.45103 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59643 *10**21 V / m**2 V20 TOT/SRF= -3.98062 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29821 0.00000 0.00000 2.29821 0.00000 0.00000 0.00000 2.29821 0.00000 0.00000 2.29821 0.00000 0.00000 0.00000 -4.59643 0.00000 0.00000 -4.59643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.909 0.000 0.000 -701.909 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.317 0.000 0.000 -15.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046254E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046254E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556646E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556646E-02 :DEN : DENSITY INTEGRALS = -5974.766072 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522946 -3.5522946 -3.5443145 -3.5443145 -3.5426544 :EIG00006: -3.5408447 -2.9731955 -2.9728279 -2.1773414 -2.1772888 :EIG00011: -2.1767500 -2.1765951 -2.1758834 -2.1758834 -2.1757516 :EIG00016: -2.1757516 -2.1747833 -2.1747459 -0.4962459 -0.3967110 :EIG00021: -0.0044160 0.0916006 0.1379244 0.1379244 0.1729825 :EIG00026: 0.2340697 0.2340697 0.2736610 0.2927428 0.3475098 :EIG00031: 0.3563060 0.3563060 0.3945570 0.4766780 0.5779252 :EIG00036: 0.5779252 0.6147286 0.7289532 0.7628495 0.8250459 :EIG00041: 0.8250459 0.8257942 0.9272201 1.0980748 1.1368507 :EIG00046: 1.1368507 1.1625391 1.2070741 1.2198579 1.2198579 :EIG00051: 1.3343370 1.3741237 1.5010575 1.5085689 1.5085689 :EIG00056: 1.6338649 1.6338649 1.6412257 1.7081334 1.7081334 :EIG00061: 1.7565528 1.7741904 1.8150012 1.9704022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124233 0.178335 2.00000000 :BAN00025: 25 0.140303 0.206692 2.00000000 :BAN00026: 26 0.181366 0.244950 2.00000000 :BAN00027: 27 0.208309 0.250269 2.00000000 :BAN00028: 28 0.216055 0.296869 2.00000000 :BAN00029: 29 0.222534 0.315605 2.00000000 :BAN00030: 30 0.231434 0.347511 1.95330871 :BAN00031: 31 0.286565 0.366011 1.89434726 :BAN00032: 32 0.286624 0.370047 1.86357476 :BAN00033: 33 0.322214 0.460020 0.17743859 :BAN00034: 34 0.322975 0.484493 0.11133068 :BAN00035: 35 0.402993 0.577925 0.00000000 :BAN00036: 36 0.403028 0.578061 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626980 0.816272 0.00000000 :BAN00039: 39 0.691219 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3397 1.2496 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.481513 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629698 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520376878 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444976005 Ry :2S 001: 2S -59.371657334 Ry :2PP001: 2P* -51.073618536 Ry :2P 001: 2P -50.156217016 Ry :3S 001: 3S -6.039804300 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.828 0.000 0.000 550.828 :1S 002: 1S -860.281502812 Ry :2S 002: 2S -108.413559677 Ry :2PP002: 2P* -96.770156641 Ry :2P 002: 2P -94.082866441 Ry :3S 002: 3S -13.170322023 Ry :3PP002: 3P* -9.259270601 Ry :3P 002: 3P -8.890215521 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983539 0.000000 14883.113860 14889.097400 :RTO002: 2 39.161862 0.000000 34991.579656 35030.741518 :RTO003: 3 13.990100 0.000000 0.000000 13.990100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512016 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192708 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545687 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512294 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000260 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000019 :DIS : CHARGE DISTANCE ( 0.0000260 for atom 2 spin 1) 0.0000135 :BIG check (qbig,qrms,qtot) 0.867D-05 0.118D-04 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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000099 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000139 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 149 :INFO : Reduction 0.7554 Expected 0.1030 Next 0.0939 All 0.7859 :INFO : Bounds 0.254D+00 0.200D+00 0.106D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.755 PRED 0.103 NEXT 0.094 :INFO : DMIXM and Projections 0.200D+00 0.939D-01 :DIRP : |BROYD|= 0.208D-04 |PRATT|= 0.330D-04 ANGLE= 34.9 DEGREES :DIRB : |BROYD|= 0.529D-04 |PRATT|= 0.141D-03 ANGLE= 28.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545716 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522155 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512289 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.081 0.000 0.000 -151.081 partial forces :FOR003: 3.ATOM 15.317 0.000 0.000 -15.317 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 -151.081 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.317 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 -151.081000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.317000000 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 = 0.34252E+00 :EFG001: EFG = 0.45137 *10**21 V / m**2 V20 TOT/SRF= 0.39090 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22569 0.00000 0.00000 -0.22569 0.00000 0.00000 0.00000 -0.22569 0.00000 0.00000 -0.22569 0.00000 0.00000 0.00000 0.45137 0.00000 0.00000 0.45137 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59674 *10**21 V / m**2 V20 TOT/SRF= -3.98090 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29837 0.00000 0.00000 2.29837 0.00000 0.00000 0.00000 2.29837 0.00000 0.00000 2.29837 0.00000 0.00000 0.00000 -4.59674 0.00000 0.00000 -4.59674 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.935 0.000 0.000 -701.935 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400821E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400821E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046219E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046219E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556668E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556668E-02 :DEN : DENSITY INTEGRALS = -5974.766051 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522943 -3.5522943 -3.5443141 -3.5443141 -3.5426550 :EIG00006: -3.5408453 -2.9731956 -2.9728280 -2.1773418 -2.1772892 :EIG00011: -2.1767504 -2.1765955 -2.1758837 -2.1758837 -2.1757519 :EIG00016: -2.1757519 -2.1747836 -2.1747461 -0.4962459 -0.3967111 :EIG00021: -0.0044160 0.0916009 0.1379242 0.1379242 0.1729829 :EIG00026: 0.2340696 0.2340696 0.2736608 0.2927426 0.3475103 :EIG00031: 0.3563059 0.3563059 0.3945574 0.4766781 0.5779251 :EIG00036: 0.5779251 0.6147286 0.7289534 0.7628494 0.8250460 :EIG00041: 0.8250460 0.8257942 0.9272200 1.0980749 1.1368508 :EIG00046: 1.1368508 1.1625390 1.2070741 1.2198579 1.2198579 :EIG00051: 1.3343370 1.3741237 1.5010576 1.5085689 1.5085689 :EIG00056: 1.6338650 1.6338650 1.6412258 1.7081335 1.7081335 :EIG00061: 1.7565527 1.7741903 1.8150012 1.9704022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124233 0.178335 2.00000000 :BAN00025: 25 0.140303 0.206692 2.00000000 :BAN00026: 26 0.181366 0.244950 2.00000000 :BAN00027: 27 0.208309 0.250269 2.00000000 :BAN00028: 28 0.216055 0.296868 2.00000000 :BAN00029: 29 0.222534 0.315605 2.00000000 :BAN00030: 30 0.231434 0.347511 1.95330935 :BAN00031: 31 0.286565 0.366011 1.89434405 :BAN00032: 32 0.286624 0.370047 1.86357490 :BAN00033: 33 0.322214 0.460020 0.17744070 :BAN00034: 34 0.322975 0.484493 0.11133099 :BAN00035: 35 0.402993 0.577925 0.00000000 :BAN00036: 36 0.403028 0.578061 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626980 0.816272 0.00000000 :BAN00039: 39 0.691219 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3397 1.2496 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.481209 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629683 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129516 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520383352 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975513 Ry :2S 001: 2S -59.371657283 Ry :2PP001: 2P* -51.073618440 Ry :2P 001: 2P -50.156216924 Ry :3S 001: 3S -6.039804281 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.847 0.000 0.000 550.847 :1S 002: 1S -860.281503617 Ry :2S 002: 2S -108.413560300 Ry :2PP002: 2P* -96.770157297 Ry :2P 002: 2P -94.082867093 Ry :3S 002: 3S -13.170322358 Ry :3PP002: 3P* -9.259270937 Ry :3P 002: 3P -8.890215854 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983537 0.000000 14883.113896 14889.097433 :RTO002: 2 39.161869 0.000000 34991.579660 35030.741529 :RTO003: 3 13.990100 0.000000 0.000000 13.990100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514860 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522334 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512021 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192707 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545716 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522155 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512289 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192698 :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 = 0.0000249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000020 :DIS : CHARGE DISTANCE ( 0.0000249 for atom 2 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.830D-05 0.114D-04 0.131D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000088 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000128 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 150 :INFO : Reduction 0.9049 Expected 0.0939 Next 0.2624 All 0.9176 :INFO : Bounds 0.218D+00 0.200D+00 0.381D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 0.905 PRED 0.094 NEXT 0.262 :INFO : DMIXM and Projections 0.200D+00 0.262D+00 :DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.303D-04 ANGLE= 33.8 DEGREES :DIRB : |BROYD|= 0.510D-03 |PRATT|= 0.130D-03 ANGLE= 25.6 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522160 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512207 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295097 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.088 0.000 0.000 -151.088 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.088 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34253E+00 :EFG001: EFG = 0.45450 *10**21 V / m**2 V20 TOT/SRF= 0.39361 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22725 0.00000 0.00000 -0.22725 0.00000 0.00000 0.00000 -0.22725 0.00000 0.00000 -0.22725 0.00000 0.00000 0.00000 0.45450 0.00000 0.00000 0.45450 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59986 *10**21 V / m**2 V20 TOT/SRF= -3.98359 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29993 0.00000 0.00000 2.29993 0.00000 0.00000 0.00000 2.29993 0.00000 0.00000 2.29993 0.00000 0.00000 0.00000 -4.59986 0.00000 0.00000 -4.59986 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.198 0.000 0.000 -702.198 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.327 0.000 0.000 -15.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045923E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045923E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556750E-02 :DEN : DENSITY INTEGRALS = -5974.765634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37075 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522908 -3.5522908 -3.5443107 -3.5443107 -3.5426627 :EIG00006: -3.5408530 -2.9731950 -2.9728274 -2.1773477 -2.1772952 :EIG00011: -2.1767564 -2.1766015 -2.1758887 -2.1758887 -2.1757569 :EIG00016: -2.1757569 -2.1747882 -2.1747507 -0.4962476 -0.3967132 :EIG00021: -0.0044162 0.0916034 0.1379222 0.1379222 0.1729865 :EIG00026: 0.2340678 0.2340678 0.2736582 0.2927394 0.3475151 :EIG00031: 0.3563041 0.3563041 0.3945619 0.4766782 0.5779231 :EIG00036: 0.5779231 0.6147278 0.7289546 0.7628480 0.8250466 :EIG00041: 0.8250466 0.8257933 0.9272195 1.0980759 1.1368511 :EIG00046: 1.1368511 1.1625385 1.2070740 1.2198572 1.2198572 :EIG00051: 1.3343369 1.3741229 1.5010581 1.5085689 1.5085689 :EIG00056: 1.6338657 1.6338657 1.6412255 1.7081336 1.7081336 :EIG00061: 1.7565525 1.7741897 1.8150014 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124234 0.178335 2.00000000 :BAN00025: 25 0.140302 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244948 2.00000000 :BAN00027: 27 0.208309 0.250271 2.00000000 :BAN00028: 28 0.216054 0.296865 2.00000000 :BAN00029: 29 0.222535 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347516 1.95331681 :BAN00031: 31 0.286565 0.366009 1.89430793 :BAN00032: 32 0.286624 0.370046 1.86357672 :BAN00033: 33 0.322211 0.460019 0.17746420 :BAN00034: 34 0.322972 0.484493 0.11133435 :BAN00035: 35 0.402993 0.577923 0.00000000 :BAN00036: 36 0.403028 0.578059 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626979 0.816273 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153040 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3397 1.2495 1.2232 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.477697 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851924 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629533 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619268 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129514 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520504387 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419571114 = 26.1211323267 sum_i Sigma_oo(i)*n(i)/2= 81.5872947135 *n/2= 81.5324073838 :EORB -0.674783803138 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975692 Ry :2S 001: 2S -59.371659541 Ry :2PP001: 2P* -51.073620539 Ry :2P 001: 2P -50.156219038 Ry :3S 001: 3S -6.039804681 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.035 0.000 0.000 551.035 :1S 002: 1S -860.281513319 Ry :2S 002: 2S -108.413568410 Ry :2PP002: 2P* -96.770165699 Ry :2P 002: 2P -94.082875457 Ry :3S 002: 3S -13.170327796 Ry :3PP002: 3P* -9.259276372 Ry :3P 002: 3P -8.890221252 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983520 0.000000 14883.114184 14889.097704 :RTO002: 2 39.161964 0.000000 34991.579672 35030.741636 :RTO003: 3 13.990094 0.000000 0.000000 13.990094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522320 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512101 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522160 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512207 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000151 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000102 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000028 :DIS : CHARGE DISTANCE ( 0.0000151 for atom 1 spin 1) 0.0000094 :BIG check (qbig,qrms,qtot) 0.504D-05 0.753D-05 0.938D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000040 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 151 :INFO : Reduction 0.3868 Expected 0.2624 Next 0.5810 All 0.3143 :INFO : Bounds 0.400D+00 0.200D+00 0.172D+00 0.172D+00 :DIRM : MEMORY 8/8 RESCALE 3.998 RED 0.387 PRED 0.262 NEXT 0.581 :INFO : DMIXM and Projections 0.172D+00 0.581D+00 :DIRP : |BROYD|= 0.147D-04 |PRATT|= 0.114D-04 ANGLE= 24.1 DEGREES :DIRB : |BROYD|= 0.340D-04 |PRATT|= 0.351D-04 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.172 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545942 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522178 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.295096 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.163 0.000 0.000 -151.163 partial forces :FOR003: 3.ATOM 15.327 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.163 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.327000000 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 = 0.34253E+00 :EFG001: EFG = 0.45437 *10**21 V / m**2 V20 TOT/SRF= 0.39350 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22719 0.00000 0.00000 -0.22719 0.00000 0.00000 0.00000 -0.22719 0.00000 0.00000 -0.22719 0.00000 0.00000 0.00000 0.45437 0.00000 0.00000 0.45437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60001 *10**21 V / m**2 V20 TOT/SRF= -3.98373 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30001 0.00000 0.00000 2.30001 0.00000 0.00000 0.00000 2.30001 0.00000 0.00000 2.30001 0.00000 0.00000 0.00000 -4.60001 0.00000 0.00000 -4.60001 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.160 0.000 0.000 -702.160 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400081E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400081E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045921E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045921E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556702E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556702E-02 :DEN : DENSITY INTEGRALS = -5974.765634 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522894 -3.5522894 -3.5443092 -3.5443092 -3.5426617 :EIG00006: -3.5408520 -2.9731948 -2.9728272 -2.1773490 -2.1772965 :EIG00011: -2.1767577 -2.1766028 -2.1758899 -2.1758899 -2.1757581 :EIG00016: -2.1757581 -2.1747894 -2.1747519 -0.4962481 -0.3967138 :EIG00021: -0.0044161 0.0916040 0.1379225 0.1379225 0.1729875 :EIG00026: 0.2340678 0.2340678 0.2736587 0.2927400 0.3475164 :EIG00031: 0.3563045 0.3563045 0.3945633 0.4766781 0.5779230 :EIG00036: 0.5779230 0.6147275 0.7289549 0.7628479 0.8250467 :EIG00041: 0.8250467 0.8257927 0.9272195 1.0980760 1.1368509 :EIG00046: 1.1368509 1.1625386 1.2070739 1.2198570 1.2198570 :EIG00051: 1.3343367 1.3741223 1.5010582 1.5085690 1.5085690 :EIG00056: 1.6338656 1.6338656 1.6412253 1.7081337 1.7081337 :EIG00061: 1.7565523 1.7741893 1.8150017 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178334 2.00000000 :BAN00025: 25 0.140302 0.206691 2.00000000 :BAN00026: 26 0.181366 0.244948 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347517 1.95331819 :BAN00031: 31 0.286565 0.366009 1.89430347 :BAN00032: 32 0.286625 0.370046 1.86357630 :BAN00033: 33 0.322212 0.460019 0.17746640 :BAN00034: 34 0.322973 0.484494 0.11133563 :BAN00035: 35 0.402994 0.577923 0.00000000 :BAN00036: 36 0.403029 0.578059 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816273 0.00000000 :BAN00039: 39 0.691219 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152727 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2231 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.484150 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627854 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520401068 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444974296 Ry :2S 001: 2S -59.371657474 Ry :2PP001: 2P* -51.073618527 Ry :2P 001: 2P -50.156217021 Ry :3S 001: 3S -6.039803321 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.012 0.000 0.000 551.012 :1S 002: 1S -860.281514293 Ry :2S 002: 2S -108.413569488 Ry :2PP002: 2P* -96.770166754 Ry :2P 002: 2P -94.082876514 Ry :3S 002: 3S -13.170329048 Ry :3PP002: 3P* -9.259277620 Ry :3P 002: 3P -8.890222499 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983582 0.000000 14883.114119 14889.097702 :RTO002: 2 39.162082 0.000000 34991.579682 35030.741764 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518428 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519192 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193269 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545942 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522178 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002819 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000595 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000552 :DIS : CHARGE DISTANCE ( 0.0002819 for atom 1 spin 1) 0.0001322 :BIG check (qbig,qrms,qtot) 0.940D-04 0.120D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000666 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 152 :INFO : Reduction 12.3674 Expected 0.5810 Next 0.0447 All 16.1292 :INFO : Bounds 0.861D-01 0.200D+00 0.224D+01 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.081 RED 12.367 PRED 0.581 NEXT 0.045 :INFO : DMIXM and Projections 0.861D-01 0.447D-01 :DIRP : |BROYD|= 0.647D-05 |PRATT|= 0.231D-04 ANGLE= 84.3 DEGREES :DIRB : |BROYD|= 0.252D-04 |PRATT|= 0.283D-03 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545937 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522174 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512200 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.148 0.000 0.000 -151.148 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.148 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.148000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34253E+00 :EFG001: EFG = 0.45430 *10**21 V / m**2 V20 TOT/SRF= 0.39344 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22715 0.00000 0.00000 -0.22715 0.00000 0.00000 0.00000 -0.22715 0.00000 0.00000 -0.22715 0.00000 0.00000 0.00000 0.45430 0.00000 0.00000 0.45430 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59984 *10**21 V / m**2 V20 TOT/SRF= -3.98357 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29992 0.00000 0.00000 2.29992 0.00000 0.00000 0.00000 2.29992 0.00000 0.00000 2.29992 0.00000 0.00000 0.00000 -4.59984 0.00000 0.00000 -4.59984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.170 0.000 0.000 -702.170 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400086E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400086E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556714E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556714E-02 :DEN : DENSITY INTEGRALS = -5974.765648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522898 -3.5522898 -3.5443096 -3.5443096 -3.5426615 :EIG00006: -3.5408519 -2.9731949 -2.9728273 -2.1773484 -2.1772959 :EIG00011: -2.1767570 -2.1766022 -2.1758894 -2.1758894 -2.1757576 :EIG00016: -2.1757576 -2.1747889 -2.1747514 -0.4962478 -0.3967135 :EIG00021: -0.0044162 0.0916038 0.1379226 0.1379226 0.1729872 :EIG00026: 0.2340680 0.2340680 0.2736588 0.2927401 0.3475160 :EIG00031: 0.3563046 0.3563046 0.3945629 0.4766782 0.5779232 :EIG00036: 0.5779232 0.6147277 0.7289548 0.7628481 0.8250467 :EIG00041: 0.8250467 0.8257930 0.9272195 1.0980759 1.1368510 :EIG00046: 1.1368510 1.1625387 1.2070740 1.2198571 1.2198571 :EIG00051: 1.3343368 1.3741226 1.5010581 1.5085689 1.5085689 :EIG00056: 1.6338656 1.6338656 1.6412254 1.7081337 1.7081337 :EIG00061: 1.7565524 1.7741895 1.8150017 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178335 2.00000000 :BAN00025: 25 0.140302 0.206691 2.00000000 :BAN00026: 26 0.181366 0.244948 2.00000000 :BAN00027: 27 0.208309 0.250271 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347517 1.95331759 :BAN00031: 31 0.286565 0.366009 1.89430586 :BAN00032: 32 0.286625 0.370046 1.86357631 :BAN00033: 33 0.322212 0.460019 0.17746499 :BAN00034: 34 0.322973 0.484493 0.11133526 :BAN00035: 35 0.402994 0.577923 0.00000000 :BAN00036: 36 0.403028 0.578059 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816273 0.00000000 :BAN00039: 39 0.691219 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152729 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2231 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.484294 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851994 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627883 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520391885 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444974763 Ry :2S 001: 2S -59.371658002 Ry :2PP001: 2P* -51.073619057 Ry :2P 001: 2P -50.156217550 Ry :3S 001: 3S -6.039803532 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.016 0.000 0.000 551.016 :1S 002: 1S -860.281513983 Ry :2S 002: 2S -108.413569125 Ry :2PP002: 2P* -96.770166404 Ry :2P 002: 2P -94.082876163 Ry :3S 002: 3S -13.170328507 Ry :3PP002: 3P* -9.259277079 Ry :3P 002: 3P -8.890221956 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983583 0.000000 14883.114138 14889.097721 :RTO002: 2 39.162070 0.000000 34991.579678 35030.741748 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518417 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519211 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512806 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193270 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545937 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522174 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512200 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000575 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000556 :DIS : CHARGE DISTANCE ( 0.0002802 for atom 1 spin 1) 0.0001311 :BIG check (qbig,qrms,qtot) 0.934D-04 0.119D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000662 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 153 :INFO : Reduction 0.9945 Expected 0.0447 Next 0.0107 All 0.9941 :INFO : Bounds 0.866D-01 0.200D+00 0.934D+01 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 4.210 RED 0.994 PRED 0.045 NEXT 0.011 :INFO : DMIXM and Projections 0.866D-01 0.107D-01 :DIRP : |BROYD|= 0.349D-04 |PRATT|= 0.238D-04 ANGLE= 81.7 DEGREES :DIRB : |BROYD|= 0.798D-04 |PRATT|= 0.283D-03 ANGLE= 80.4 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522199 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192681 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.154 0.000 0.000 -151.154 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.154 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.154000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34253E+00 :EFG001: EFG = 0.45439 *10**21 V / m**2 V20 TOT/SRF= 0.39351 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22719 0.00000 0.00000 -0.22719 0.00000 0.00000 0.00000 -0.22719 0.00000 0.00000 -0.22719 0.00000 0.00000 0.00000 0.45439 0.00000 0.00000 0.45439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60000 *10**21 V / m**2 V20 TOT/SRF= -3.98372 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30000 0.00000 0.00000 2.30000 0.00000 0.00000 0.00000 2.30000 0.00000 0.00000 2.30000 0.00000 0.00000 0.00000 -4.60000 0.00000 0.00000 -4.60000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.130 0.000 0.000 -702.130 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.319 0.000 0.000 -15.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045960E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045960E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556636E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556636E-02 :DEN : DENSITY INTEGRALS = -5974.765565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522891 -3.5522891 -3.5443090 -3.5443090 -3.5426623 :EIG00006: -3.5408526 -2.9731947 -2.9728270 -2.1773504 -2.1772979 :EIG00011: -2.1767591 -2.1766042 -2.1758913 -2.1758913 -2.1757595 :EIG00016: -2.1757595 -2.1747907 -2.1747532 -0.4962489 -0.3967148 :EIG00021: -0.0044163 0.0916041 0.1379219 0.1379219 0.1729879 :EIG00026: 0.2340672 0.2340672 0.2736583 0.2927393 0.3475169 :EIG00031: 0.3563042 0.3563042 0.3945637 0.4766777 0.5779223 :EIG00036: 0.5779223 0.6147271 0.7289548 0.7628474 0.8250468 :EIG00041: 0.8250468 0.8257918 0.9272193 1.0980761 1.1368506 :EIG00046: 1.1368506 1.1625385 1.2070735 1.2198565 1.2198565 :EIG00051: 1.3343362 1.3741216 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338655 1.6338655 1.6412251 1.7081336 1.7081336 :EIG00061: 1.7565516 1.7741888 1.8150018 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178334 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347518 1.95331937 :BAN00031: 31 0.286565 0.366009 1.89429921 :BAN00032: 32 0.286625 0.370046 1.86357604 :BAN00033: 33 0.322212 0.460019 0.17746911 :BAN00034: 34 0.322973 0.484493 0.11133627 :BAN00035: 35 0.402994 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2230 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483884 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627816 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.520437248 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975623 Ry :2S 001: 2S -59.371657734 Ry :2PP001: 2P* -51.073618901 Ry :2P 001: 2P -50.156217384 Ry :3S 001: 3S -6.039803361 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.995 0.000 0.000 550.995 :1S 002: 1S -860.281513756 Ry :2S 002: 2S -108.413569506 Ry :2PP002: 2P* -96.770166656 Ry :2P 002: 2P -94.082876432 Ry :3S 002: 3S -13.170330447 Ry :3PP002: 3P* -9.259279016 Ry :3P 002: 3P -8.890223915 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983580 0.000000 14883.114026 14889.097606 :RTO002: 2 39.162112 0.000000 34991.579674 35030.741786 :RTO003: 3 13.990105 0.000000 0.000000 13.990105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518441 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512855 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193266 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522199 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192681 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002823 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000646 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000532 :DIS : CHARGE DISTANCE ( 0.0002823 for atom 1 spin 1) 0.0001334 :BIG check (qbig,qrms,qtot) 0.941D-04 0.120D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000665 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.438D+01 :INFO : Number of Memory Steps 8 Skipping 154 :INFO : Reduction 1.0018 Expected 0.0107 Next 0.0124 All 1.0055 :INFO : Bounds 0.861D-01 0.200D+00 0.804D+01 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.379 RED 1.002 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.861D-01 0.124D-01 :DIRP : |BROYD|= 0.566D-05 |PRATT|= 0.246D-04 ANGLE= 100.0 DEGREES :DIRB : |BROYD|= 0.170D-04 |PRATT|= 0.283D-03 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299500 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.135 0.000 0.000 -151.135 partial forces :FOR003: 3.ATOM 15.319 0.000 0.000 -15.319 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 -151.135 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.319 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 -151.135000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.319000000 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 = 0.34253E+00 :EFG001: EFG = 0.45461 *10**21 V / m**2 V20 TOT/SRF= 0.39371 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22731 0.00000 0.00000 -0.22731 0.00000 0.00000 0.00000 -0.22731 0.00000 0.00000 -0.22731 0.00000 0.00000 0.00000 0.45461 0.00000 0.00000 0.45461 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59995 *10**21 V / m**2 V20 TOT/SRF= -3.98367 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29997 0.00000 0.00000 2.29997 0.00000 0.00000 0.00000 2.29997 0.00000 0.00000 2.29997 0.00000 0.00000 0.00000 -4.59995 0.00000 0.00000 -4.59995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.150 0.000 0.000 -702.150 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.317 0.000 0.000 -15.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400201E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400201E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045965E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045965E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556651E-02 :DEN : DENSITY INTEGRALS = -5974.765566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522893 -3.5522893 -3.5443092 -3.5443092 -3.5426626 :EIG00006: -3.5408530 -2.9731945 -2.9728269 -2.1773505 -2.1772979 :EIG00011: -2.1767591 -2.1766042 -2.1758913 -2.1758913 -2.1757595 :EIG00016: -2.1757595 -2.1747907 -2.1747532 -0.4962491 -0.3967150 :EIG00021: -0.0044164 0.0916039 0.1379216 0.1379216 0.1729876 :EIG00026: 0.2340669 0.2340669 0.2736580 0.2927390 0.3475166 :EIG00031: 0.3563040 0.3563040 0.3945635 0.4766777 0.5779221 :EIG00036: 0.5779221 0.6147269 0.7289545 0.7628472 0.8250467 :EIG00041: 0.8250467 0.8257916 0.9272192 1.0980763 1.1368505 :EIG00046: 1.1368505 1.1625384 1.2070735 1.2198564 1.2198564 :EIG00051: 1.3343361 1.3741214 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338655 1.6338655 1.6412248 1.7081335 1.7081335 :EIG00061: 1.7565516 1.7741885 1.8150018 1.9704028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124234 0.178333 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216054 0.296865 2.00000000 :BAN00029: 29 0.222535 0.315603 2.00000000 :BAN00030: 30 0.231434 0.347517 1.95331930 :BAN00031: 31 0.286565 0.366009 1.89429936 :BAN00032: 32 0.286625 0.370045 1.86357629 :BAN00033: 33 0.322212 0.460019 0.17746895 :BAN00034: 34 0.322972 0.484493 0.11133611 :BAN00035: 35 0.402994 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2230 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483846 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627803 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520448067 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975478 Ry :2S 001: 2S -59.371657639 Ry :2PP001: 2P* -51.073618797 Ry :2P 001: 2P -50.156217281 Ry :3S 001: 3S -6.039803600 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.007 0.000 0.000 551.007 :1S 002: 1S -860.281513237 Ry :2S 002: 2S -108.413569111 Ry :2PP002: 2P* -96.770166235 Ry :2P 002: 2P -94.082876015 Ry :3S 002: 3S -13.170330444 Ry :3PP002: 3P* -9.259279014 Ry :3P 002: 3P -8.890223920 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983582 0.000000 14883.114022 14889.097604 :RTO002: 2 39.162116 0.000000 34991.579684 35030.741799 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512852 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193260 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002831 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000643 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0002831 for atom 1 spin 1) 0.0001333 :BIG check (qbig,qrms,qtot) 0.944D-04 0.120D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000667 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 155 :INFO : Reduction 1.0051 Expected 0.0124 Next 0.0132 All 1.0017 :INFO : Bounds 0.859D-01 0.200D+00 0.758D+01 0.859D-01 :DIRM : MEMORY 8/8 RESCALE 4.637 RED 1.005 PRED 0.012 NEXT 0.013 :INFO : DMIXM and Projections 0.859D-01 0.132D-01 :DIRP : |BROYD|= 0.597D-05 |PRATT|= 0.262D-04 ANGLE= 75.8 DEGREES :DIRB : |BROYD|= 0.126D-04 |PRATT|= 0.284D-03 ANGLE= 73.3 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545913 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512165 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.143 0.000 0.000 -151.143 partial forces :FOR003: 3.ATOM 15.317 0.000 0.000 -15.317 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 -151.143 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.317 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 -151.143000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.317000000 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 = 0.34253E+00 :EFG001: EFG = 0.45439 *10**21 V / m**2 V20 TOT/SRF= 0.39351 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 0.45439 0.00000 0.00000 0.45439 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59998 *10**21 V / m**2 V20 TOT/SRF= -3.98370 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 -4.59998 0.00000 0.00000 -4.59998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400254E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400254E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556639E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556639E-02 :DEN : DENSITY INTEGRALS = -5974.765597 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522893 -3.5522893 -3.5443091 -3.5443091 -3.5426624 :EIG00006: -3.5408527 -2.9731948 -2.9728272 -2.1773501 -2.1772975 :EIG00011: -2.1767587 -2.1766038 -2.1758909 -2.1758909 -2.1757591 :EIG00016: -2.1757591 -2.1747903 -2.1747528 -0.4962488 -0.3967148 :EIG00021: -0.0044163 0.0916041 0.1379219 0.1379219 0.1729878 :EIG00026: 0.2340671 0.2340671 0.2736582 0.2927392 0.3475167 :EIG00031: 0.3563041 0.3563041 0.3945635 0.4766777 0.5779222 :EIG00036: 0.5779222 0.6147271 0.7289547 0.7628473 0.8250467 :EIG00041: 0.8250467 0.8257917 0.9272193 1.0980761 1.1368506 :EIG00046: 1.1368506 1.1625384 1.2070735 1.2198564 1.2198564 :EIG00051: 1.3343361 1.3741216 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338654 1.6338654 1.6412251 1.7081335 1.7081335 :EIG00061: 1.7565515 1.7741887 1.8150018 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178334 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347518 1.95331926 :BAN00031: 31 0.286565 0.366009 1.89429959 :BAN00032: 32 0.286625 0.370046 1.86357606 :BAN00033: 33 0.322212 0.460019 0.17746894 :BAN00034: 34 0.322972 0.484493 0.11133614 :BAN00035: 35 0.402994 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152724 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2231 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483908 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627808 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520435095 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975347 Ry :2S 001: 2S -59.371657619 Ry :2PP001: 2P* -51.073618763 Ry :2P 001: 2P -50.156217248 Ry :3S 001: 3S -6.039803504 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.992 0.000 0.000 550.992 :1S 002: 1S -860.281512716 Ry :2S 002: 2S -108.413568629 Ry :2PP002: 2P* -96.770165746 Ry :2P 002: 2P -94.082875527 Ry :3S 002: 3S -13.170330034 Ry :3PP002: 3P* -9.259278607 Ry :3P 002: 3P -8.890223514 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983580 0.000000 14883.114016 14889.097597 :RTO002: 2 39.162109 0.000000 34991.579666 35030.741774 :RTO003: 3 13.990106 0.000000 0.000000 13.990106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545913 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512165 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002826 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DIS : CHARGE DISTANCE ( 0.0002826 for atom 1 spin 1) 0.0001332 :BIG check (qbig,qrms,qtot) 0.942D-04 0.120D-03 0.133D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000666 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.495D+01 :INFO : Number of Memory Steps 8 Skipping 156 :INFO : Reduction 0.9972 Expected 0.0132 Next 0.0152 All 0.9986 :INFO : Bounds 0.861D-01 0.200D+00 0.657D+01 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.946 RED 0.997 PRED 0.013 NEXT 0.015 :INFO : DMIXM and Projections 0.861D-01 0.152D-01 :DIRP : |BROYD|= 0.621D-05 |PRATT|= 0.279D-04 ANGLE= 89.2 DEGREES :DIRB : |BROYD|= 0.158D-04 |PRATT|= 0.284D-03 ANGLE= 81.3 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545911 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522196 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.132 0.000 0.000 -151.132 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.132 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34253E+00 :EFG001: EFG = 0.45440 *10**21 V / m**2 V20 TOT/SRF= 0.39353 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 0.45440 0.00000 0.00000 0.45440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59999 *10**21 V / m**2 V20 TOT/SRF= -3.98370 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 -4.59999 0.00000 0.00000 -4.59999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.125 0.000 0.000 -702.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.316 0.000 0.000 -15.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045968E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045968E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556630E-02 :DEN : DENSITY INTEGRALS = -5974.765539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522897 -3.5522897 -3.5443096 -3.5443096 -3.5426628 :EIG00006: -3.5408531 -2.9731945 -2.9728268 -2.1773507 -2.1772981 :EIG00011: -2.1767593 -2.1766044 -2.1758914 -2.1758914 -2.1757596 :EIG00016: -2.1757596 -2.1747909 -2.1747534 -0.4962492 -0.3967151 :EIG00021: -0.0044164 0.0916037 0.1379215 0.1379215 0.1729874 :EIG00026: 0.2340668 0.2340668 0.2736579 0.2927388 0.3475163 :EIG00031: 0.3563038 0.3563038 0.3945631 0.4766776 0.5779219 :EIG00036: 0.5779219 0.6147269 0.7289544 0.7628471 0.8250467 :EIG00041: 0.8250467 0.8257914 0.9272192 1.0980763 1.1368505 :EIG00046: 1.1368505 1.1625383 1.2070735 1.2198563 1.2198563 :EIG00051: 1.3343360 1.3741213 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338654 1.6338654 1.6412248 1.7081334 1.7081334 :EIG00061: 1.7565514 1.7741884 1.8150017 1.9704028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124234 0.178333 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208308 0.250271 2.00000000 :BAN00028: 28 0.216054 0.296865 2.00000000 :BAN00029: 29 0.222535 0.315602 2.00000000 :BAN00030: 30 0.231434 0.347517 1.95331908 :BAN00031: 31 0.286565 0.366009 1.89430021 :BAN00032: 32 0.286625 0.370045 1.86357636 :BAN00033: 33 0.322211 0.460018 0.17746848 :BAN00034: 34 0.322972 0.484493 0.11133586 :BAN00035: 35 0.402993 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152726 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2231 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483911 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851998 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627793 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520459981 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975872 Ry :2S 001: 2S -59.371657916 Ry :2PP001: 2P* -51.073619082 Ry :2P 001: 2P -50.156217564 Ry :3S 001: 3S -6.039803918 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.992 0.000 0.000 550.992 :1S 002: 1S -860.281513447 Ry :2S 002: 2S -108.413569339 Ry :2PP002: 2P* -96.770166459 Ry :2P 002: 2P -94.082876239 Ry :3S 002: 3S -13.170330650 Ry :3PP002: 3P* -9.259279219 Ry :3P 002: 3P -8.890224123 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983583 0.000000 14883.113994 14889.097577 :RTO002: 2 39.162117 0.000000 34991.579685 35030.741802 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518409 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519184 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512849 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545911 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522196 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002813 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000641 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0002813 for atom 1 spin 1) 0.0001324 :BIG check (qbig,qrms,qtot) 0.938D-04 0.120D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000663 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.528D+01 :INFO : Number of Memory Steps 8 Skipping 157 :INFO : Reduction 0.9969 Expected 0.0152 Next 0.0146 All 0.9961 :INFO : Bounds 0.864D-01 0.200D+00 0.686D+01 0.864D-01 :DIRM : MEMORY 8/8 RESCALE 5.282 RED 0.997 PRED 0.015 NEXT 0.015 :INFO : DMIXM and Projections 0.864D-01 0.146D-01 :DIRP : |BROYD|= 0.551D-05 |PRATT|= 0.299D-04 ANGLE= 94.9 DEGREES :DIRB : |BROYD|= 0.185D-04 |PRATT|= 0.284D-03 ANGLE= 110.4 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545908 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522200 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.133 0.000 0.000 -151.133 partial forces :FOR003: 3.ATOM 15.316 0.000 0.000 -15.316 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 -151.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.316 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 -151.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.316000000 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 = 0.34253E+00 :EFG001: EFG = 0.45440 *10**21 V / m**2 V20 TOT/SRF= 0.39352 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 -0.22720 0.00000 0.00000 -0.22720 0.00000 0.00000 0.00000 0.45440 0.00000 0.00000 0.45440 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59997 *10**21 V / m**2 V20 TOT/SRF= -3.98369 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 -4.59997 0.00000 0.00000 -4.59997 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.125 0.000 0.000 -702.125 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400260E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400260E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045962E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045962E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556635E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556635E-02 :DEN : DENSITY INTEGRALS = -5974.765596 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522890 -3.5522890 -3.5443088 -3.5443088 -3.5426621 :EIG00006: -3.5408525 -2.9731947 -2.9728271 -2.1773503 -2.1772978 :EIG00011: -2.1767589 -2.1766040 -2.1758911 -2.1758911 -2.1757593 :EIG00016: -2.1757593 -2.1747906 -2.1747531 -0.4962489 -0.3967149 :EIG00021: -0.0044163 0.0916041 0.1379220 0.1379220 0.1729880 :EIG00026: 0.2340671 0.2340671 0.2736583 0.2927394 0.3475170 :EIG00031: 0.3563042 0.3563042 0.3945638 0.4766777 0.5779222 :EIG00036: 0.5779222 0.6147270 0.7289548 0.7628474 0.8250468 :EIG00041: 0.8250468 0.8257916 0.9272193 1.0980761 1.1368505 :EIG00046: 1.1368505 1.1625384 1.2070735 1.2198564 1.2198564 :EIG00051: 1.3343361 1.3741215 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338654 1.6338654 1.6412251 1.7081336 1.7081336 :EIG00061: 1.7565515 1.7741886 1.8150018 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178334 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347518 1.95331949 :BAN00031: 31 0.286565 0.366009 1.89429891 :BAN00032: 32 0.286625 0.370046 1.86357598 :BAN00033: 33 0.322212 0.460019 0.17746922 :BAN00034: 34 0.322973 0.484493 0.11133640 :BAN00035: 35 0.402994 0.577922 0.00000000 :BAN00036: 36 0.403029 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2230 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483899 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627806 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520433947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975190 Ry :2S 001: 2S -59.371657273 Ry :2PP001: 2P* -51.073618437 Ry :2P 001: 2P -50.156216920 Ry :3S 001: 3S -6.039803194 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.992 0.000 0.000 550.992 :1S 002: 1S -860.281512942 Ry :2S 002: 2S -108.413568866 Ry :2PP002: 2P* -96.770165981 Ry :2P 002: 2P -94.082875762 Ry :3S 002: 3S -13.170330275 Ry :3PP002: 3P* -9.259278846 Ry :3P 002: 3P -8.890223753 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983580 0.000000 14883.114016 14889.097597 :RTO002: 2 39.162113 0.000000 34991.579670 35030.741784 :RTO003: 3 13.990105 0.000000 0.000000 13.990105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518447 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519147 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545908 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522200 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002849 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0002849 for atom 1 spin 1) 0.0001343 :BIG check (qbig,qrms,qtot) 0.950D-04 0.121D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000670 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.564D+01 :INFO : Number of Memory Steps 8 Skipping 158 :INFO : Reduction 1.0089 Expected 0.0146 Next 0.0137 All 1.0107 :INFO : Bounds 0.855D-01 0.200D+00 0.729D+01 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 5.638 RED 1.009 PRED 0.015 NEXT 0.014 :INFO : DMIXM and Projections 0.855D-01 0.137D-01 :DIRP : |BROYD|= 0.172D-05 |PRATT|= 0.318D-04 ANGLE= 99.4 DEGREES :DIRB : |BROYD|= 0.633D-05 |PRATT|= 0.284D-03 ANGLE= 116.6 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545905 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522201 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.133 0.000 0.000 -151.133 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34253E+00 :EFG001: EFG = 0.45435 *10**21 V / m**2 V20 TOT/SRF= 0.39348 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22718 0.00000 0.00000 -0.22718 0.00000 0.00000 0.00000 -0.22718 0.00000 0.00000 -0.22718 0.00000 0.00000 0.00000 0.45435 0.00000 0.00000 0.45435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59999 *10**21 V / m**2 V20 TOT/SRF= -3.98371 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 -4.59999 0.00000 0.00000 -4.59999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.123 0.000 0.000 -702.123 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045959E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045959E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556630E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556630E-02 :DEN : DENSITY INTEGRALS = -5974.765594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522889 -3.5522889 -3.5443088 -3.5443088 -3.5426620 :EIG00006: -3.5408524 -2.9731947 -2.9728270 -2.1773504 -2.1772978 :EIG00011: -2.1767590 -2.1766041 -2.1758912 -2.1758912 -2.1757593 :EIG00016: -2.1757593 -2.1747906 -2.1747531 -0.4962490 -0.3967149 :EIG00021: -0.0044163 0.0916042 0.1379220 0.1379220 0.1729881 :EIG00026: 0.2340671 0.2340671 0.2736584 0.2927395 0.3475170 :EIG00031: 0.3563043 0.3563043 0.3945638 0.4766777 0.5779223 :EIG00036: 0.5779223 0.6147270 0.7289548 0.7628474 0.8250468 :EIG00041: 0.8250468 0.8257916 0.9272193 1.0980761 1.1368505 :EIG00046: 1.1368505 1.1625385 1.2070735 1.2198564 1.2198564 :EIG00051: 1.3343361 1.3741215 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338654 1.6338654 1.6412251 1.7081336 1.7081336 :EIG00061: 1.7565516 1.7741886 1.8150019 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178334 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231435 0.347518 1.95331952 :BAN00031: 31 0.286566 0.366009 1.89429887 :BAN00032: 32 0.286625 0.370046 1.86357595 :BAN00033: 33 0.322212 0.460019 0.17746920 :BAN00034: 34 0.322973 0.484493 0.11133645 :BAN00035: 35 0.402994 0.577922 0.00000000 :BAN00036: 36 0.403029 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152722 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2230 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483912 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627802 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520433136 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975272 Ry :2S 001: 2S -59.371657257 Ry :2PP001: 2P* -51.073618432 Ry :2P 001: 2P -50.156216914 Ry :3S 001: 3S -6.039803104 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.990 0.000 0.000 550.990 :1S 002: 1S -860.281513061 Ry :2S 002: 2S -108.413568976 Ry :2PP002: 2P* -96.770166093 Ry :2P 002: 2P -94.082875874 Ry :3S 002: 3S -13.170330332 Ry :3PP002: 3P* -9.259278903 Ry :3P 002: 3P -8.890223809 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983580 0.000000 14883.114020 14889.097600 :RTO002: 2 39.162114 0.000000 34991.579670 35030.741784 :RTO003: 3 13.990105 0.000000 0.000000 13.990105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518451 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193267 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545905 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522201 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512163 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002858 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000651 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0002858 for atom 1 spin 1) 0.0001346 :BIG check (qbig,qrms,qtot) 0.953D-04 0.122D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000160 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000672 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.606D+01 :INFO : Number of Memory Steps 8 Skipping 159 :INFO : Reduction 1.0027 Expected 0.0137 Next 0.0118 All 1.0028 :INFO : Bounds 0.853D-01 0.200D+00 0.846D+01 0.853D-01 :DIRM : MEMORY 8/8 RESCALE 6.055 RED 1.003 PRED 0.014 NEXT 0.012 :INFO : DMIXM and Projections 0.853D-01 0.118D-01 :DIRP : |BROYD|= 0.267D-05 |PRATT|= 0.341D-04 ANGLE= 100.7 DEGREES :DIRB : |BROYD|= 0.969D-05 |PRATT|= 0.284D-03 ANGLE= 105.4 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545903 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522202 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512162 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.133 0.000 0.000 -151.133 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34253E+00 :EFG001: EFG = 0.45429 *10**21 V / m**2 V20 TOT/SRF= 0.39343 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22715 0.00000 0.00000 -0.22715 0.00000 0.00000 0.00000 -0.22715 0.00000 0.00000 -0.22715 0.00000 0.00000 0.00000 0.45429 0.00000 0.00000 0.45429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60002 *10**21 V / m**2 V20 TOT/SRF= -3.98374 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30001 0.00000 0.00000 2.30001 0.00000 0.00000 0.00000 2.30001 0.00000 0.00000 2.30001 0.00000 0.00000 0.00000 -4.60002 0.00000 0.00000 -4.60002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 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 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400296E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400296E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045954E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045954E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556622E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556622E-02 :DEN : DENSITY INTEGRALS = -5974.765572 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522891 -3.5522891 -3.5443089 -3.5443089 -3.5426622 :EIG00006: -3.5408526 -2.9731945 -2.9728269 -2.1773505 -2.1772979 :EIG00011: -2.1767591 -2.1766042 -2.1758913 -2.1758913 -2.1757595 :EIG00016: -2.1757595 -2.1747907 -2.1747532 -0.4962490 -0.3967150 :EIG00021: -0.0044163 0.0916041 0.1379219 0.1379219 0.1729879 :EIG00026: 0.2340670 0.2340670 0.2736583 0.2927393 0.3475168 :EIG00031: 0.3563042 0.3563042 0.3945637 0.4766777 0.5779222 :EIG00036: 0.5779222 0.6147270 0.7289547 0.7628474 0.8250468 :EIG00041: 0.8250468 0.8257916 0.9272193 1.0980762 1.1368505 :EIG00046: 1.1368505 1.1625385 1.2070736 1.2198564 1.2198564 :EIG00051: 1.3343361 1.3741214 1.5010581 1.5085687 1.5085687 :EIG00056: 1.6338654 1.6338654 1.6412250 1.7081335 1.7081335 :EIG00061: 1.7565516 1.7741886 1.8150019 1.9704028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124234 0.178333 2.00000000 :BAN00025: 25 0.140301 0.206691 2.00000000 :BAN00026: 26 0.181365 0.244947 2.00000000 :BAN00027: 27 0.208309 0.250272 2.00000000 :BAN00028: 28 0.216055 0.296866 2.00000000 :BAN00029: 29 0.222536 0.315603 2.00000000 :BAN00030: 30 0.231434 0.347518 1.95331940 :BAN00031: 31 0.286565 0.366009 1.89429921 :BAN00032: 32 0.286625 0.370046 1.86357607 :BAN00033: 33 0.322212 0.460019 0.17746901 :BAN00034: 34 0.322973 0.484493 0.11133630 :BAN00035: 35 0.402994 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578058 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2210 0.0303 2.1455 4.3358 0.0000 1.3392 1.2496 1.2230 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483907 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851999 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627799 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129490 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520439837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975821 Ry :2S 001: 2S -59.371657671 Ry :2PP001: 2P* -51.073618864 Ry :2P 001: 2P -50.156217345 Ry :3S 001: 3S -6.039803308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.991 0.000 0.000 550.991 :1S 002: 1S -860.281513287 Ry :2S 002: 2S -108.413569182 Ry :2PP002: 2P* -96.770166304 Ry :2P 002: 2P -94.082876084 Ry :3S 002: 3S -13.170330448 Ry :3PP002: 3P* -9.259279018 Ry :3P 002: 3P -8.890223922 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983581 0.000000 14883.114033 14889.097614 :RTO002: 2 39.162115 0.000000 34991.579674 35030.741789 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518440 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519153 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512858 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193265 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545903 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522202 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512162 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000649 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0002847 for atom 1 spin 1) 0.0001341 :BIG check (qbig,qrms,qtot) 0.949D-04 0.121D-03 0.134D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000670 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.707D+01 :INFO : Number of Memory Steps 8 Skipping 160 :INFO : Reduction 0.9981 Expected 0.0118 Next 0.2576 All 0.9975 :INFO : Bounds 0.855D-01 0.200D+00 0.388D+00 0.855D-01 :DIRM : MEMORY 8/8 RESCALE 7.073 RED 0.998 PRED 0.012 NEXT 0.258 :INFO : DMIXM and Projections 0.855D-01 0.258D+00 :DIRP : |BROYD|= 0.452D-03 |PRATT|= 0.399D-04 ANGLE= 76.5 DEGREES :DIRB : |BROYD|= 0.151D-02 |PRATT|= 0.285D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521901 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512091 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192807 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.133 0.000 0.000 -151.133 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.133 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.133000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34252E+00 :EFG001: EFG = 0.46167 *10**21 V / m**2 V20 TOT/SRF= 0.39982 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23084 0.00000 0.00000 -0.23084 0.00000 0.00000 0.00000 -0.23084 0.00000 0.00000 -0.23084 0.00000 0.00000 0.00000 0.46167 0.00000 0.00000 0.46167 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59648 *10**21 V / m**2 V20 TOT/SRF= -3.98067 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29824 0.00000 0.00000 2.29824 0.00000 0.00000 0.00000 2.29824 0.00000 0.00000 2.29824 0.00000 0.00000 0.00000 -4.59648 0.00000 0.00000 -4.59648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.578 0.000 0.000 -702.578 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398922E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398922E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047066E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047066E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557064E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557064E-02 :DEN : DENSITY INTEGRALS = -5974.763205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46603 v5,v5c,v5x -1.37078 -0.60357 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523308 -3.5523308 -3.5443508 -3.5443508 -3.5427097 :EIG00006: -3.5409001 -2.9731926 -2.9728250 -2.1773560 -2.1773035 :EIG00011: -2.1767646 -2.1766098 -2.1758979 -2.1758979 -2.1757661 :EIG00016: -2.1757661 -2.1747978 -2.1747603 -0.4962542 -0.3967192 :EIG00021: -0.0044241 0.0915845 0.1378984 0.1378984 0.1729557 :EIG00026: 0.2340511 0.2340511 0.2736277 0.2927024 0.3474802 :EIG00031: 0.3562788 0.3562788 0.3945254 0.4766722 0.5779075 :EIG00036: 0.5779075 0.6147236 0.7289399 0.7628350 0.8250429 :EIG00041: 0.8250429 0.8257858 0.9272151 1.0980785 1.1368494 :EIG00046: 1.1368494 1.1625303 1.2070683 1.2198531 1.2198531 :EIG00051: 1.3343341 1.3741214 1.5010543 1.5085649 1.5085649 :EIG00056: 1.6338651 1.6338651 1.6412173 1.7081262 1.7081262 :EIG00061: 1.7565453 1.7741832 1.8149924 1.9704024 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124220 0.178326 2.00000000 :BAN00025: 25 0.140286 0.206669 2.00000000 :BAN00026: 26 0.181348 0.244928 2.00000000 :BAN00027: 27 0.208293 0.250239 2.00000000 :BAN00028: 28 0.216024 0.296828 2.00000000 :BAN00029: 29 0.222519 0.315575 2.00000000 :BAN00030: 30 0.231425 0.347481 1.95329829 :BAN00031: 31 0.286528 0.365985 1.89435865 :BAN00032: 32 0.286588 0.370022 1.86359347 :BAN00033: 33 0.322174 0.459999 0.17744354 :BAN00034: 34 0.322934 0.484481 0.11130605 :BAN00035: 35 0.402960 0.577907 0.00000000 :BAN00036: 36 0.402995 0.578043 0.00000000 :BAN00037: 37 0.614724 0.793146 0.00000000 :BAN00038: 38 0.626973 0.816264 0.00000000 :BAN00039: 39 0.691208 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152953 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3393 1.2496 1.2231 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.481823 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851928 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628036 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129476 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521651421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9389084974 = 26.1207368718 sum_i Sigma_oo(i)*n(i)/2= 81.5848285132 *n/2= 81.5600523884 :EORB -0.679295682252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445008314 Ry :2S 001: 2S -59.371700553 Ry :2PP001: 2P* -51.073660601 Ry :2P 001: 2P -50.156259178 Ry :3S 001: 3S -6.039848431 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.307 0.000 0.000 551.307 :1S 002: 1S -860.281519592 Ry :2S 002: 2S -108.413574704 Ry :2PP002: 2P* -96.770171855 Ry :2P 002: 2P -94.082881633 Ry :3S 002: 3S -13.170337056 Ry :3PP002: 3P* -9.259285588 Ry :3P 002: 3P -8.890230499 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983642 0.000000 14883.112462 14889.096104 :RTO002: 2 39.162117 0.000000 34991.579944 35030.742061 :RTO003: 3 13.990102 0.000000 0.000000 13.990102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516087 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521450 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512150 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192852 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521901 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512091 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192807 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000625 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000087 :DIS : CHARGE DISTANCE ( 0.0000625 for atom 1 spin 1) 0.0000274 :BIG check (qbig,qrms,qtot) 0.208D-04 0.261D-04 0.274D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000134 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000151 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.620D+01 :INFO : Number of Memory Steps 8 Skipping 161 :INFO : Reduction 0.6136 Expected 0.2576 Next 0.8632 All 0.2458 :INFO : Bounds 0.171D+00 0.200D+00 0.116D+00 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 6.200 RED 0.614 PRED 0.258 NEXT 0.863 :INFO : DMIXM and Projections 0.116D+00 0.863D+00 :DIRP : |BROYD|= 0.523D-04 |PRATT|= 0.397D-04 ANGLE= 49.6 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.948D-04 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546519 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512107 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.271 0.000 0.000 -151.271 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.271 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.271000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34252E+00 :EFG001: EFG = 0.46198 *10**21 V / m**2 V20 TOT/SRF= 0.40008 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23099 0.00000 0.00000 -0.23099 0.00000 0.00000 0.00000 -0.23099 0.00000 0.00000 -0.23099 0.00000 0.00000 0.00000 0.46198 0.00000 0.00000 0.46198 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59628 *10**21 V / m**2 V20 TOT/SRF= -3.98050 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29814 0.00000 0.00000 2.29814 0.00000 0.00000 0.00000 2.29814 0.00000 0.00000 2.29814 0.00000 0.00000 0.00000 -4.59628 0.00000 0.00000 -4.59628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.658 0.000 0.000 -702.658 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.307 0.000 0.000 -15.307 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398649E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398649E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047120E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047120E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557095E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557095E-02 :DEN : DENSITY INTEGRALS = -5974.762944 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46603 v5,v5c,v5x -1.37078 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523374 -3.5523374 -3.5443575 -3.5443575 -3.5427172 :EIG00006: -3.5409076 -2.9731903 -2.9728227 -2.1773543 -2.1773018 :EIG00011: -2.1767630 -2.1766081 -2.1758966 -2.1758966 -2.1757648 :EIG00016: -2.1757648 -2.1747965 -2.1747590 -0.4962541 -0.3967184 :EIG00021: -0.0044250 0.0915810 0.1378950 0.1378950 0.1729500 :EIG00026: 0.2340493 0.2340493 0.2736233 0.2926970 0.3474741 :EIG00031: 0.3562750 0.3562750 0.3945190 0.4766722 0.5779063 :EIG00036: 0.5779063 0.6147240 0.7289376 0.7628341 0.8250426 :EIG00041: 0.8250426 0.8257864 0.9272149 1.0980796 1.1368499 :EIG00046: 1.1368499 1.1625304 1.2070687 1.2198536 1.2198536 :EIG00051: 1.3343349 1.3741223 1.5010538 1.5085650 1.5085650 :EIG00056: 1.6338656 1.6338656 1.6412157 1.7081252 1.7081252 :EIG00061: 1.7565457 1.7741830 1.8149913 1.9704031 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124217 0.178326 2.00000000 :BAN00025: 25 0.140285 0.206665 2.00000000 :BAN00026: 26 0.181346 0.244925 2.00000000 :BAN00027: 27 0.208291 0.250233 2.00000000 :BAN00028: 28 0.216019 0.296822 2.00000000 :BAN00029: 29 0.222516 0.315571 2.00000000 :BAN00030: 30 0.231423 0.347475 1.95329388 :BAN00031: 31 0.286522 0.365982 1.89437136 :BAN00032: 32 0.286582 0.370019 1.86359762 :BAN00033: 33 0.322167 0.459996 0.17743674 :BAN00034: 34 0.322928 0.484479 0.11130040 :BAN00035: 35 0.402955 0.577906 0.00000000 :BAN00036: 36 0.402990 0.578042 0.00000000 :BAN00037: 37 0.614724 0.793146 0.00000000 :BAN00038: 38 0.626973 0.816263 0.00000000 :BAN00039: 39 0.691207 0.862975 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153174 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469728 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851878 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629043 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521854567 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445013120 Ry :2S 001: 2S -59.371708000 Ry :2PP001: 2P* -51.073667758 Ry :2P 001: 2P -50.156266361 Ry :3S 001: 3S -6.039855562 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.352 0.000 0.000 551.352 :1S 002: 1S -860.281520415 Ry :2S 002: 2S -108.413574769 Ry :2PP002: 2P* -96.770172066 Ry :2P 002: 2P -94.082881825 Ry :3S 002: 3S -13.170335602 Ry :3PP002: 3P* -9.259284139 Ry :3P 002: 3P -8.890229030 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983571 0.000000 14883.112579 14889.096151 :RTO002: 2 39.161604 0.000000 34991.579931 35030.741535 :RTO003: 3 13.990078 0.000000 0.000000 13.990078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513348 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523666 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511649 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192507 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546519 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512107 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002054 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000462 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000278 :DIS : CHARGE DISTANCE ( 0.0002054 for atom 1 spin 1) 0.0000932 :BIG check (qbig,qrms,qtot) 0.685D-04 0.867D-04 0.932D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000278 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000524 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.590D+01 :INFO : Number of Memory Steps 8 Skipping 162 :INFO : Reduction 2.8625 Expected 0.8632 Next 0.2656 All 3.2886 :INFO : Bounds 0.579D-01 0.200D+00 0.377D+00 0.579D-01 :DIRM : MEMORY 8/8 RESCALE 5.899 RED 2.863 PRED 0.863 NEXT 0.266 :INFO : DMIXM and Projections 0.579D-01 0.266D+00 :DIRP : |BROYD|= 0.476D-04 |PRATT|= 0.393D-04 ANGLE= 71.5 DEGREES :DIRB : |BROYD|= 0.814D-04 |PRATT|= 0.155D-03 ANGLE= 87.3 DEGREES MSEC1 MIXING SCHEME WITH 0.058 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546469 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192816 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.306 0.000 0.000 -151.306 partial forces :FOR003: 3.ATOM 15.307 0.000 0.000 -15.307 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 -151.306 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.307 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 -151.306000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.307000000 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 = 0.34252E+00 :EFG001: EFG = 0.46210 *10**21 V / m**2 V20 TOT/SRF= 0.40019 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23105 0.00000 0.00000 -0.23105 0.00000 0.00000 0.00000 -0.23105 0.00000 0.00000 -0.23105 0.00000 0.00000 0.00000 0.46210 0.00000 0.00000 0.46210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59630 *10**21 V / m**2 V20 TOT/SRF= -3.98051 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29815 0.00000 0.00000 2.29815 0.00000 0.00000 0.00000 2.29815 0.00000 0.00000 2.29815 0.00000 0.00000 0.00000 -4.59630 0.00000 0.00000 -4.59630 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.621 0.000 0.000 -702.621 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.303 0.000 0.000 -15.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398797E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398797E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047148E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047148E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557070E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557070E-02 :DEN : DENSITY INTEGRALS = -5974.762961 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46603 v5,v5c,v5x -1.37078 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523356 -3.5523356 -3.5443557 -3.5443557 -3.5427155 :EIG00006: -3.5409059 -2.9731913 -2.9728237 -2.1773560 -2.1773035 :EIG00011: -2.1767647 -2.1766098 -2.1758981 -2.1758981 -2.1757662 :EIG00016: -2.1757662 -2.1747980 -2.1747605 -0.4962547 -0.3967194 :EIG00021: -0.0044249 0.0915820 0.1378955 0.1378955 0.1729517 :EIG00026: 0.2340493 0.2340493 0.2736241 0.2926980 0.3474759 :EIG00031: 0.3562758 0.3562758 0.3945209 0.4766718 0.5779060 :EIG00036: 0.5779060 0.6147234 0.7289381 0.7628338 0.8250426 :EIG00041: 0.8250426 0.8257854 0.9272147 1.0980793 1.1368495 :EIG00046: 1.1368495 1.1625300 1.2070681 1.2198530 1.2198530 :EIG00051: 1.3343342 1.3741215 1.5010539 1.5085648 1.5085648 :EIG00056: 1.6338653 1.6338653 1.6412161 1.7081254 1.7081254 :EIG00061: 1.7565449 1.7741826 1.8149915 1.9704028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178325 2.00000000 :BAN00025: 25 0.140285 0.206666 2.00000000 :BAN00026: 26 0.181346 0.244925 2.00000000 :BAN00027: 27 0.208291 0.250235 2.00000000 :BAN00028: 28 0.216020 0.296823 2.00000000 :BAN00029: 29 0.222517 0.315572 2.00000000 :BAN00030: 30 0.231424 0.347477 1.95329712 :BAN00031: 31 0.286524 0.365982 1.89437014 :BAN00032: 32 0.286584 0.370020 1.86359937 :BAN00033: 33 0.322169 0.459997 0.17744308 :BAN00034: 34 0.322930 0.484479 0.11130375 :BAN00035: 35 0.402956 0.577906 0.00000000 :BAN00036: 36 0.402991 0.578042 0.00000000 :BAN00037: 37 0.614723 0.793145 0.00000000 :BAN00038: 38 0.626973 0.816263 0.00000000 :BAN00039: 39 0.691207 0.862974 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469720 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851886 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628974 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521854948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012171 Ry :2S 001: 2S -59.371705762 Ry :2PP001: 2P* -51.073665655 Ry :2P 001: 2P -50.156264245 Ry :3S 001: 3S -6.039853728 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.334 0.000 0.000 551.334 :1S 002: 1S -860.281519952 Ry :2S 002: 2S -108.413574897 Ry :2PP002: 2P* -96.770172072 Ry :2P 002: 2P -94.082881847 Ry :3S 002: 3S -13.170337164 Ry :3PP002: 3P* -9.259285696 Ry :3P 002: 3P -8.890230607 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983564 0.000000 14883.112420 14889.095984 :RTO002: 2 39.161638 0.000000 34991.579948 35030.741586 :RTO003: 3 13.990085 0.000000 0.000000 13.990085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513465 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523517 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546469 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192816 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001972 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000388 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000283 :DIS : CHARGE DISTANCE ( 0.0001972 for atom 1 spin 1) 0.0000881 :BIG check (qbig,qrms,qtot) 0.657D-04 0.828D-04 0.881D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000272 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000504 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.563D+01 :INFO : Number of Memory Steps 8 Skipping 163 :INFO : Reduction 0.9714 Expected 0.2656 Next 0.2367 All 0.9641 :INFO : Bounds 0.601D-01 0.200D+00 0.422D+00 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 5.629 RED 0.971 PRED 0.266 NEXT 0.237 :INFO : DMIXM and Projections 0.601D-01 0.237D+00 :DIRP : |BROYD|= 0.126D-03 |PRATT|= 0.381D-04 ANGLE= 103.1 DEGREES :DIRB : |BROYD|= 0.249D-03 |PRATT|= 0.154D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546563 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521819 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512138 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192761 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302071 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.287 0.000 0.000 -151.287 partial forces :FOR003: 3.ATOM 15.303 0.000 0.000 -15.303 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 -151.287 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.303 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 -151.287000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.303000000 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 = 0.34252E+00 :EFG001: EFG = 0.46138 *10**21 V / m**2 V20 TOT/SRF= 0.39957 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23069 0.00000 0.00000 -0.23069 0.00000 0.00000 0.00000 -0.23069 0.00000 0.00000 -0.23069 0.00000 0.00000 0.00000 0.46138 0.00000 0.00000 0.46138 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59647 *10**21 V / m**2 V20 TOT/SRF= -3.98066 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29824 0.00000 0.00000 2.29824 0.00000 0.00000 0.00000 2.29824 0.00000 0.00000 2.29824 0.00000 0.00000 0.00000 -4.59647 0.00000 0.00000 -4.59647 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.674 0.000 0.000 -702.674 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047006E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047006E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557101E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557101E-02 :DEN : DENSITY INTEGRALS = -5974.763092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37078 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523366 -3.5523366 -3.5443568 -3.5443568 -3.5427162 :EIG00006: -3.5409066 -2.9731893 -2.9728217 -2.1773519 -2.1772994 :EIG00011: -2.1767606 -2.1766057 -2.1758943 -2.1758943 -2.1757624 :EIG00016: -2.1757624 -2.1747942 -2.1747567 -0.4962528 -0.3967168 :EIG00021: -0.0044246 0.0915812 0.1378961 0.1378961 0.1729502 :EIG00026: 0.2340505 0.2340505 0.2736244 0.2926984 0.3474746 :EIG00031: 0.3562758 0.3562758 0.3945195 0.4766732 0.5779078 :EIG00036: 0.5779078 0.6147249 0.7289381 0.7628354 0.8250429 :EIG00041: 0.8250429 0.8257882 0.9272154 1.0980799 1.1368506 :EIG00046: 1.1368506 1.1625315 1.2070697 1.2198548 1.2198548 :EIG00051: 1.3343360 1.3741235 1.5010539 1.5085657 1.5085657 :EIG00056: 1.6338660 1.6338660 1.6412158 1.7081256 1.7081256 :EIG00061: 1.7565472 1.7741840 1.8149917 1.9704036 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178327 2.00000000 :BAN00025: 25 0.140286 0.206666 2.00000000 :BAN00026: 26 0.181347 0.244926 2.00000000 :BAN00027: 27 0.208292 0.250233 2.00000000 :BAN00028: 28 0.216020 0.296823 2.00000000 :BAN00029: 29 0.222516 0.315572 2.00000000 :BAN00030: 30 0.231424 0.347475 1.95329317 :BAN00031: 31 0.286523 0.365983 1.89437366 :BAN00032: 32 0.286583 0.370020 1.86359827 :BAN00033: 33 0.322168 0.459997 0.17743470 :BAN00034: 34 0.322929 0.484480 0.11130020 :BAN00035: 35 0.402956 0.577908 0.00000000 :BAN00036: 36 0.402991 0.578044 0.00000000 :BAN00037: 37 0.614725 0.793147 0.00000000 :BAN00038: 38 0.626974 0.816264 0.00000000 :BAN00039: 39 0.691208 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153177 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469797 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851874 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629121 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129459 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521768051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445011297 Ry :2S 001: 2S -59.371707507 Ry :2PP001: 2P* -51.073667123 Ry :2P 001: 2P -50.156265740 Ry :3S 001: 3S -6.039854675 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.353 0.000 0.000 551.353 :1S 002: 1S -860.281520819 Ry :2S 002: 2S -108.413574400 Ry :2PP002: 2P* -96.770171865 Ry :2P 002: 2P -94.082881601 Ry :3S 002: 3S -13.170333211 Ry :3PP002: 3P* -9.259281755 Ry :3P 002: 3P -8.890226618 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983577 0.000000 14883.112903 14889.096480 :RTO002: 2 39.161563 0.000000 34991.579887 35030.741450 :RTO003: 3 13.990070 0.000000 0.000000 13.990070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513363 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523694 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511607 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546563 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521819 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512138 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192761 :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 = 0.0000514 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0001985 for atom 1 spin 1) 0.0000912 :BIG check (qbig,qrms,qtot) 0.662D-04 0.843D-04 0.912D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000291 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000529 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.539D+01 :INFO : Number of Memory Steps 8 Skipping 164 :INFO : Reduction 1.0600 Expected 0.2367 Next 0.1905 All 1.0495 :INFO : Bounds 0.572D-01 0.200D+00 0.525D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 5.386 RED 1.060 PRED 0.237 NEXT 0.190 :INFO : DMIXM and Projections 0.572D-01 0.190D+00 :DIRP : |BROYD|= 0.971D-04 |PRATT|= 0.372D-04 ANGLE= 135.3 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.154D-03 ANGLE= 103.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302075 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.321 0.000 0.000 -151.321 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.321 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.321000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34252E+00 :EFG001: EFG = 0.46238 *10**21 V / m**2 V20 TOT/SRF= 0.40043 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23119 0.00000 0.00000 -0.23119 0.00000 0.00000 0.00000 -0.23119 0.00000 0.00000 -0.23119 0.00000 0.00000 0.00000 0.46238 0.00000 0.00000 0.46238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59610 *10**21 V / m**2 V20 TOT/SRF= -3.98034 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29805 0.00000 0.00000 2.29805 0.00000 0.00000 0.00000 2.29805 0.00000 0.00000 2.29805 0.00000 0.00000 0.00000 -4.59610 0.00000 0.00000 -4.59610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.692 0.000 0.000 -702.692 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397813E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397813E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046988E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046988E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557164E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557164E-02 :DEN : DENSITY INTEGRALS = -5974.763116 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37079 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523357 -3.5523357 -3.5443558 -3.5443558 -3.5427185 :EIG00006: -3.5409089 -2.9731894 -2.9728217 -2.1773521 -2.1772996 :EIG00011: -2.1767608 -2.1766060 -2.1758947 -2.1758947 -2.1757629 :EIG00016: -2.1757629 -2.1747946 -2.1747571 -0.4962521 -0.3967160 :EIG00021: -0.0044248 0.0915820 0.1378962 0.1378962 0.1729510 :EIG00026: 0.2340509 0.2340509 0.2736235 0.2926976 0.3474758 :EIG00031: 0.3562756 0.3562756 0.3945206 0.4766732 0.5779081 :EIG00036: 0.5779081 0.6147255 0.7289391 0.7628357 0.8250431 :EIG00041: 0.8250431 0.8257892 0.9272156 1.0980799 1.1368514 :EIG00046: 1.1368514 1.1625321 1.2070696 1.2198554 1.2198554 :EIG00051: 1.3343368 1.3741245 1.5010541 1.5085659 1.5085659 :EIG00056: 1.6338664 1.6338664 1.6412162 1.7081262 1.7081262 :EIG00061: 1.7565481 1.7741845 1.8149918 1.9704036 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178328 2.00000000 :BAN00025: 25 0.140286 0.206666 2.00000000 :BAN00026: 26 0.181348 0.244927 2.00000000 :BAN00027: 27 0.208293 0.250234 2.00000000 :BAN00028: 28 0.216020 0.296822 2.00000000 :BAN00029: 29 0.222516 0.315572 2.00000000 :BAN00030: 30 0.231424 0.347477 1.95329487 :BAN00031: 31 0.286523 0.365983 1.89436523 :BAN00032: 32 0.286583 0.370020 1.86359903 :BAN00033: 33 0.322168 0.459997 0.17744005 :BAN00034: 34 0.322928 0.484480 0.11130081 :BAN00035: 35 0.402956 0.577908 0.00000000 :BAN00036: 36 0.402990 0.578044 0.00000000 :BAN00037: 37 0.614725 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816265 0.00000000 :BAN00039: 39 0.691208 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153182 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468802 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629244 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521768736 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445003861 Ry :2S 001: 2S -59.371704950 Ry :2PP001: 2P* -51.073663976 Ry :2P 001: 2P -50.156262647 Ry :3S 001: 3S -6.039854857 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.359 0.000 0.000 551.359 :1S 002: 1S -860.281523829 Ry :2S 002: 2S -108.413576452 Ry :2PP002: 2P* -96.770174091 Ry :2P 002: 2P -94.082883804 Ry :3S 002: 3S -13.170333640 Ry :3PP002: 3P* -9.259282181 Ry :3P 002: 3P -8.890227022 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983575 0.000000 14883.113076 14889.096652 :RTO002: 2 39.161563 0.000000 34991.579851 35030.741415 :RTO003: 3 13.990069 0.000000 0.000000 13.990069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513315 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192509 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002045 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000507 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0002045 for atom 1 spin 1) 0.0000922 :BIG check (qbig,qrms,qtot) 0.682D-04 0.864D-04 0.922D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000323 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000544 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.514D+01 :INFO : Number of Memory Steps 8 Skipping 165 :INFO : Reduction 1.0700 Expected 0.1905 Next 0.1700 All 1.0342 :INFO : Bounds 0.554D-01 0.200D+00 0.588D+00 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 5.144 RED 1.070 PRED 0.190 NEXT 0.170 :INFO : DMIXM and Projections 0.554D-01 0.170D+00 :DIRP : |BROYD|= 0.103D-03 |PRATT|= 0.381D-04 ANGLE= 143.3 DEGREES :DIRB : |BROYD|= 0.181D-03 |PRATT|= 0.153D-03 ANGLE= 109.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546973 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.333 0.000 0.000 -151.333 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.333 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.333000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34252E+00 :EFG001: EFG = 0.46357 *10**21 V / m**2 V20 TOT/SRF= 0.40146 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23178 0.00000 0.00000 -0.23178 0.00000 0.00000 0.00000 -0.23178 0.00000 0.00000 -0.23178 0.00000 0.00000 0.00000 0.46357 0.00000 0.00000 0.46357 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59565 *10**21 V / m**2 V20 TOT/SRF= -3.97995 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29783 0.00000 0.00000 2.29783 0.00000 0.00000 0.00000 2.29783 0.00000 0.00000 2.29783 0.00000 0.00000 0.00000 -4.59565 0.00000 0.00000 -4.59565 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.716 0.000 0.000 -702.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.332 0.000 0.000 -15.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397021E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397021E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046969E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046969E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557234E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557234E-02 :DEN : DENSITY INTEGRALS = -5974.763111 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37079 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523350 -3.5523350 -3.5443551 -3.5443551 -3.5427214 :EIG00006: -3.5409118 -2.9731896 -2.9728220 -2.1773527 -2.1773002 :EIG00011: -2.1767615 -2.1766066 -2.1758955 -2.1758955 -2.1757637 :EIG00016: -2.1757637 -2.1747954 -2.1747579 -0.4962515 -0.3967155 :EIG00021: -0.0044251 0.0915828 0.1378961 0.1378961 0.1729517 :EIG00026: 0.2340511 0.2340511 0.2736223 0.2926963 0.3474770 :EIG00031: 0.3562752 0.3562752 0.3945216 0.4766732 0.5779082 :EIG00036: 0.5779082 0.6147260 0.7289399 0.7628359 0.8250432 :EIG00041: 0.8250432 0.8257900 0.9272157 1.0980799 1.1368522 :EIG00046: 1.1368522 1.1625326 1.2070694 1.2198559 1.2198559 :EIG00051: 1.3343375 1.3741254 1.5010542 1.5085661 1.5085661 :EIG00056: 1.6338667 1.6338667 1.6412165 1.7081267 1.7081267 :EIG00061: 1.7565489 1.7741848 1.8149919 1.9704036 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178329 2.00000000 :BAN00025: 25 0.140287 0.206665 2.00000000 :BAN00026: 26 0.181348 0.244927 2.00000000 :BAN00027: 27 0.208294 0.250234 2.00000000 :BAN00028: 28 0.216019 0.296821 2.00000000 :BAN00029: 29 0.222517 0.315571 2.00000000 :BAN00030: 30 0.231424 0.347478 1.95329873 :BAN00031: 31 0.286522 0.365982 1.89436255 :BAN00032: 32 0.286583 0.370020 1.86360465 :BAN00033: 33 0.322167 0.459997 0.17745038 :BAN00034: 34 0.322927 0.484480 0.11130345 :BAN00035: 35 0.402955 0.577908 0.00000000 :BAN00036: 36 0.402990 0.578044 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816266 0.00000000 :BAN00039: 39 0.691208 0.862977 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153187 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467681 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629358 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521788148 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444996325 Ry :2S 001: 2S -59.371702575 Ry :2PP001: 2P* -51.073660979 Ry :2P 001: 2P -50.156259707 Ry :3S 001: 3S -6.039855426 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.369 0.000 0.000 551.369 :1S 002: 1S -860.281526763 Ry :2S 002: 2S -108.413578521 Ry :2PP002: 2P* -96.770176312 Ry :2P 002: 2P -94.082886005 Ry :3S 002: 3S -13.170334455 Ry :3PP002: 3P* -9.259282994 Ry :3P 002: 3P -8.890227816 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983573 0.000000 14883.113235 14889.096807 :RTO002: 2 39.161573 0.000000 34991.579810 35030.741383 :RTO003: 3 13.990069 0.000000 0.000000 13.990069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513247 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523796 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546973 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002132 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000489 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0002132 for atom 1 spin 1) 0.0000939 :BIG check (qbig,qrms,qtot) 0.711D-04 0.896D-04 0.939D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000362 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000567 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.491D+01 :INFO : Number of Memory Steps 8 Skipping 166 :INFO : Reduction 1.0820 Expected 0.1700 Next 0.1606 All 1.0468 :INFO : Bounds 0.529D-01 0.200D+00 0.623D+00 0.529D-01 :DIRM : MEMORY 8/8 RESCALE 4.907 RED 1.082 PRED 0.170 NEXT 0.161 :INFO : DMIXM and Projections 0.529D-01 0.161D+00 :DIRP : |BROYD|= 0.574D-05 |PRATT|= 0.389D-04 ANGLE= 29.4 DEGREES :DIRB : |BROYD|= 0.131D-04 |PRATT|= 0.153D-03 ANGLE= 45.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546964 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521731 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512081 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192706 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302078 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.347 0.000 0.000 -151.347 partial forces :FOR003: 3.ATOM 15.332 0.000 0.000 -15.332 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 -151.347 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.332 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 -151.347000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.332000000 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 = 0.34252E+00 :EFG001: EFG = 0.46354 *10**21 V / m**2 V20 TOT/SRF= 0.40144 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23177 0.00000 0.00000 -0.23177 0.00000 0.00000 0.00000 -0.23177 0.00000 0.00000 -0.23177 0.00000 0.00000 0.00000 0.46354 0.00000 0.00000 0.46354 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59566 *10**21 V / m**2 V20 TOT/SRF= -3.97996 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29783 0.00000 0.00000 2.29783 0.00000 0.00000 0.00000 2.29783 0.00000 0.00000 2.29783 0.00000 0.00000 0.00000 -4.59566 0.00000 0.00000 -4.59566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.711 0.000 0.000 -702.711 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.333 0.000 0.000 -15.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397058E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397058E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046975E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046975E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557234E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557234E-02 :DEN : DENSITY INTEGRALS = -5974.763128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37079 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523347 -3.5523347 -3.5443548 -3.5443548 -3.5427210 :EIG00006: -3.5409114 -2.9731896 -2.9728220 -2.1773527 -2.1773001 :EIG00011: -2.1767614 -2.1766066 -2.1758955 -2.1758955 -2.1757637 :EIG00016: -2.1757637 -2.1747954 -2.1747579 -0.4962514 -0.3967154 :EIG00021: -0.0044251 0.0915830 0.1378963 0.1378963 0.1729520 :EIG00026: 0.2340513 0.2340513 0.2736225 0.2926966 0.3474773 :EIG00031: 0.3562754 0.3562754 0.3945218 0.4766733 0.5779083 :EIG00036: 0.5779083 0.6147260 0.7289400 0.7628359 0.8250432 :EIG00041: 0.8250432 0.8257900 0.9272157 1.0980798 1.1368522 :EIG00046: 1.1368522 1.1625326 1.2070694 1.2198559 1.2198559 :EIG00051: 1.3343376 1.3741255 1.5010542 1.5085661 1.5085661 :EIG00056: 1.6338667 1.6338667 1.6412167 1.7081268 1.7081268 :EIG00061: 1.7565489 1.7741849 1.8149919 1.9704036 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178329 2.00000000 :BAN00025: 25 0.140287 0.206666 2.00000000 :BAN00026: 26 0.181348 0.244927 2.00000000 :BAN00027: 27 0.208294 0.250234 2.00000000 :BAN00028: 28 0.216019 0.296822 2.00000000 :BAN00029: 29 0.222517 0.315571 2.00000000 :BAN00030: 30 0.231424 0.347478 1.95329835 :BAN00031: 31 0.286522 0.365982 1.89436055 :BAN00032: 32 0.286583 0.370020 1.86360325 :BAN00033: 33 0.322167 0.459997 0.17744938 :BAN00034: 34 0.322928 0.484480 0.11130312 :BAN00035: 35 0.402955 0.577908 0.00000000 :BAN00036: 36 0.402990 0.578044 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816266 0.00000000 :BAN00039: 39 0.691208 0.862977 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153186 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467708 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851871 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629366 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521778359 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444995868 Ry :2S 001: 2S -59.371702137 Ry :2PP001: 2P* -51.073660536 Ry :2P 001: 2P -50.156259264 Ry :3S 001: 3S -6.039855082 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.366 0.000 0.000 551.366 :1S 002: 1S -860.281526991 Ry :2S 002: 2S -108.413578681 Ry :2PP002: 2P* -96.770176487 Ry :2P 002: 2P -94.082886178 Ry :3S 002: 3S -13.170334408 Ry :3PP002: 3P* -9.259282946 Ry :3P 002: 3P -8.890227765 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983572 0.000000 14883.113233 14889.096805 :RTO002: 2 39.161570 0.000000 34991.579814 35030.741384 :RTO003: 3 13.990069 0.000000 0.000000 13.990069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513265 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523780 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511578 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546964 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521731 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512081 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192706 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002114 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000490 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000192 :DIS : CHARGE DISTANCE ( 0.0002114 for atom 1 spin 1) 0.0000932 :BIG check (qbig,qrms,qtot) 0.705D-04 0.889D-04 0.932D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000359 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000563 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.470D+01 :INFO : Number of Memory Steps 8 Skipping 167 :INFO : Reduction 0.9928 Expected 0.1606 Next 0.1579 All 0.9926 :INFO : Bounds 0.533D-01 0.200D+00 0.633D+00 0.533D-01 :DIRM : MEMORY 8/8 RESCALE 4.700 RED 0.993 PRED 0.161 NEXT 0.158 :INFO : DMIXM and Projections 0.533D-01 0.158D+00 :DIRP : |BROYD|= 0.497D-04 |PRATT|= 0.373D-04 ANGLE= 155.0 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.153D-03 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547050 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521715 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512055 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192705 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302077 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.345 0.000 0.000 -151.345 partial forces :FOR003: 3.ATOM 15.333 0.000 0.000 -15.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.345 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.345000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.333000000 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 = 0.34252E+00 :EFG001: EFG = 0.46384 *10**21 V / m**2 V20 TOT/SRF= 0.40170 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23192 0.00000 0.00000 -0.23192 0.00000 0.00000 0.00000 -0.23192 0.00000 0.00000 -0.23192 0.00000 0.00000 0.00000 0.46384 0.00000 0.00000 0.46384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59558 *10**21 V / m**2 V20 TOT/SRF= -3.97989 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 -4.59558 0.00000 0.00000 -4.59558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.741 0.000 0.000 -702.741 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.331 0.000 0.000 -15.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396708E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396708E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046924E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046924E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557231E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557231E-02 :DEN : DENSITY INTEGRALS = -5974.763038 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37079 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523363 -3.5523363 -3.5443564 -3.5443564 -3.5427237 :EIG00006: -3.5409141 -2.9731894 -2.9728218 -2.1773530 -2.1773005 :EIG00011: -2.1767618 -2.1766069 -2.1758958 -2.1758958 -2.1757640 :EIG00016: -2.1757640 -2.1747956 -2.1747581 -0.4962519 -0.3967158 :EIG00021: -0.0044253 0.0915823 0.1378950 0.1378950 0.1729507 :EIG00026: 0.2340503 0.2340503 0.2736211 0.2926949 0.3474761 :EIG00031: 0.3562741 0.3562741 0.3945205 0.4766731 0.5779074 :EIG00036: 0.5779074 0.6147258 0.7289394 0.7628356 0.8250433 :EIG00041: 0.8250433 0.8257897 0.9272156 1.0980803 1.1368523 :EIG00046: 1.1368523 1.1625329 1.2070695 1.2198558 1.2198558 :EIG00051: 1.3343374 1.3741252 1.5010542 1.5085662 1.5085662 :EIG00056: 1.6338668 1.6338668 1.6412160 1.7081266 1.7081266 :EIG00061: 1.7565491 1.7741844 1.8149916 1.9704040 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178329 2.00000000 :BAN00025: 25 0.140286 0.206664 2.00000000 :BAN00026: 26 0.181348 0.244926 2.00000000 :BAN00027: 27 0.208293 0.250233 2.00000000 :BAN00028: 28 0.216018 0.296820 2.00000000 :BAN00029: 29 0.222516 0.315570 2.00000000 :BAN00030: 30 0.231424 0.347477 1.95329652 :BAN00031: 31 0.286521 0.365981 1.89435512 :BAN00032: 32 0.286581 0.370019 1.86360106 :BAN00033: 33 0.322165 0.459996 0.17744688 :BAN00034: 34 0.322926 0.484480 0.11130042 :BAN00035: 35 0.402954 0.577907 0.00000000 :BAN00036: 36 0.402989 0.578043 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816265 0.00000000 :BAN00039: 39 0.691207 0.862977 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153196 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467340 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851869 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629338 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521833618 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444997452 Ry :2S 001: 2S -59.371704335 Ry :2PP001: 2P* -51.073662672 Ry :2P 001: 2P -50.156261406 Ry :3S 001: 3S -6.039857082 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.381 0.000 0.000 551.381 :1S 002: 1S -860.281525969 Ry :2S 002: 2S -108.413577935 Ry :2PP002: 2P* -96.770175680 Ry :2P 002: 2P -94.082885379 Ry :3S 002: 3S -13.170334695 Ry :3PP002: 3P* -9.259283238 Ry :3P 002: 3P -8.890228076 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983574 0.000000 14883.113289 14889.096863 :RTO002: 2 39.161587 0.000000 34991.579784 35030.741371 :RTO003: 3 13.990068 0.000000 0.000000 13.990068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523883 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511555 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192483 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547050 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521715 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512055 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192705 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000482 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000211 :DIS : CHARGE DISTANCE ( 0.0002222 for atom 1 spin 1) 0.0000971 :BIG check (qbig,qrms,qtot) 0.741D-04 0.932D-04 0.971D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000383 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000593 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 168 :INFO : Reduction 1.0595 Expected 0.1579 Next 0.1479 All 1.0543 :INFO : Bounds 0.505D-01 0.200D+00 0.676D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 4.514 RED 1.059 PRED 0.158 NEXT 0.148 :INFO : DMIXM and Projections 0.505D-01 0.148D+00 :DIRP : |BROYD|= 0.293D-04 |PRATT|= 0.362D-04 ANGLE= 159.0 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.152D-03 ANGLE= 136.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547099 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512042 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302080 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.360 0.000 0.000 -151.360 partial forces :FOR003: 3.ATOM 15.331 0.000 0.000 -15.331 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 -151.360 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.331 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 -151.360000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.331000000 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 = 0.34252E+00 :EFG001: EFG = 0.46409 *10**21 V / m**2 V20 TOT/SRF= 0.40192 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23205 0.00000 0.00000 -0.23205 0.00000 0.00000 0.00000 -0.23205 0.00000 0.00000 -0.23205 0.00000 0.00000 0.00000 0.46409 0.00000 0.00000 0.46409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59550 *10**21 V / m**2 V20 TOT/SRF= -3.97982 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29775 0.00000 0.00000 2.29775 0.00000 0.00000 0.00000 2.29775 0.00000 0.00000 2.29775 0.00000 0.00000 0.00000 -4.59550 0.00000 0.00000 -4.59550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.757 0.000 0.000 -702.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.330 0.000 0.000 -15.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396492E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4396492E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046903E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046903E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557227E-02 :DEN : DENSITY INTEGRALS = -5974.762983 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37079 -0.60358 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523371 -3.5523371 -3.5443573 -3.5443573 -3.5427253 :EIG00006: -3.5409158 -2.9731894 -2.9728218 -2.1773532 -2.1773007 :EIG00011: -2.1767621 -2.1766072 -2.1758960 -2.1758960 -2.1757642 :EIG00016: -2.1757642 -2.1747958 -2.1747583 -0.4962521 -0.3967160 :EIG00021: -0.0044254 0.0915820 0.1378943 0.1378943 0.1729501 :EIG00026: 0.2340498 0.2340498 0.2736203 0.2926938 0.3474755 :EIG00031: 0.3562733 0.3562733 0.3945198 0.4766731 0.5779069 :EIG00036: 0.5779069 0.6147258 0.7289390 0.7628354 0.8250433 :EIG00041: 0.8250433 0.8257896 0.9272155 1.0980806 1.1368523 :EIG00046: 1.1368523 1.1625330 1.2070695 1.2198557 1.2198557 :EIG00051: 1.3343374 1.3741250 1.5010541 1.5085662 1.5085662 :EIG00056: 1.6338668 1.6338668 1.6412156 1.7081264 1.7081264 :EIG00061: 1.7565492 1.7741840 1.8149914 1.9704041 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178328 2.00000000 :BAN00025: 25 0.140286 0.206664 2.00000000 :BAN00026: 26 0.181347 0.244925 2.00000000 :BAN00027: 27 0.208293 0.250232 2.00000000 :BAN00028: 28 0.216017 0.296819 2.00000000 :BAN00029: 29 0.222516 0.315569 2.00000000 :BAN00030: 30 0.231423 0.347476 1.95329648 :BAN00031: 31 0.286520 0.365980 1.89435410 :BAN00032: 32 0.286580 0.370018 1.86360183 :BAN00033: 33 0.322164 0.459996 0.17744775 :BAN00034: 34 0.322924 0.484479 0.11129984 :BAN00035: 35 0.402953 0.577907 0.00000000 :BAN00036: 36 0.402988 0.578043 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816265 0.00000000 :BAN00039: 39 0.691207 0.862976 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2493 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467057 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629326 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129460 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521865972 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444998166 Ry :2S 001: 2S -59.371705508 Ry :2PP001: 2P* -51.073663795 Ry :2P 001: 2P -50.156262533 Ry :3S 001: 3S -6.039858245 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.389 0.000 0.000 551.389 :1S 002: 1S -860.281525654 Ry :2S 002: 2S -108.413577712 Ry :2PP002: 2P* -96.770175434 Ry :2P 002: 2P -94.082885136 Ry :3S 002: 3S -13.170334891 Ry :3PP002: 3P* -9.259283436 Ry :3P 002: 3P -8.890228281 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983575 0.000000 14883.113305 14889.096880 :RTO002: 2 39.161595 0.000000 34991.579779 35030.741373 :RTO003: 3 13.990068 0.000000 0.000000 13.990068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513083 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523943 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192470 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547099 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512042 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002288 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000481 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000221 :DIS : CHARGE DISTANCE ( 0.0002288 for atom 1 spin 1) 0.0000997 :BIG check (qbig,qrms,qtot) 0.763D-04 0.959D-04 0.997D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000398 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000613 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 169 :INFO : Reduction 1.0356 Expected 0.1479 Next 0.0996 All 1.0329 :INFO : Bounds 0.489D-01 0.200D+00 0.100D+01 0.489D-01 :DIRM : MEMORY 8/8 RESCALE 4.347 RED 1.036 PRED 0.148 NEXT 0.100 :INFO : DMIXM and Projections 0.489D-01 0.996D-01 :DIRP : |BROYD|= 0.394D-03 |PRATT|= 0.350D-04 ANGLE= 15.2 DEGREES :DIRB : |BROYD|= 0.115D-02 |PRATT|= 0.152D-03 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546633 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521835 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512111 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192737 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302081 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.368 0.000 0.000 -151.368 partial forces :FOR003: 3.ATOM 15.330 0.000 0.000 -15.330 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.368 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.330 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.368000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.330000000 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 = 0.34252E+00 :EFG001: EFG = 0.45883 *10**21 V / m**2 V20 TOT/SRF= 0.39736 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22942 0.00000 0.00000 -0.22942 0.00000 0.00000 0.00000 -0.22942 0.00000 0.00000 -0.22942 0.00000 0.00000 0.00000 0.45883 0.00000 0.00000 0.45883 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59722 *10**21 V / m**2 V20 TOT/SRF= -3.98131 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29861 0.00000 0.00000 2.29861 0.00000 0.00000 0.00000 2.29861 0.00000 0.00000 2.29861 0.00000 0.00000 0.00000 -4.59722 0.00000 0.00000 -4.59722 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.526 0.000 0.000 -702.526 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.337 0.000 0.000 -15.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046902E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046902E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557345E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557345E-02 :DEN : DENSITY INTEGRALS = -5974.764030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37078 -0.60358 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523221 -3.5523221 -3.5443421 -3.5443421 -3.5426944 :EIG00006: -3.5408848 -2.9731875 -2.9728199 -2.1773525 -2.1773000 :EIG00011: -2.1767612 -2.1766063 -2.1758947 -2.1758947 -2.1757629 :EIG00016: -2.1757629 -2.1747947 -2.1747572 -0.4962508 -0.3967155 :EIG00021: -0.0044226 0.0915876 0.1379067 0.1379067 0.1729610 :EIG00026: 0.2340576 0.2340576 0.2736363 0.2927131 0.3474862 :EIG00031: 0.3562873 0.3562873 0.3945320 0.4766743 0.5779143 :EIG00036: 0.5779143 0.6147267 0.7289442 0.7628398 0.8250439 :EIG00041: 0.8250439 0.8257913 0.9272180 1.0980790 1.1368523 :EIG00046: 1.1368523 1.1625329 1.2070695 1.2198564 1.2198564 :EIG00051: 1.3343375 1.3741253 1.5010551 1.5085664 1.5085664 :EIG00056: 1.6338674 1.6338674 1.6412215 1.7081298 1.7081298 :EIG00061: 1.7565487 1.7741893 1.8149953 1.9704030 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178330 2.00000000 :BAN00025: 25 0.140293 0.206675 2.00000000 :BAN00026: 26 0.181354 0.244935 2.00000000 :BAN00027: 27 0.208298 0.250246 2.00000000 :BAN00028: 28 0.216032 0.296839 2.00000000 :BAN00029: 29 0.222523 0.315583 2.00000000 :BAN00030: 30 0.231427 0.347487 1.95329764 :BAN00031: 31 0.286537 0.365993 1.89437178 :BAN00032: 32 0.286596 0.370030 1.86358865 :BAN00033: 33 0.322185 0.460005 0.17743153 :BAN00034: 34 0.322946 0.484484 0.11131039 :BAN00035: 35 0.402968 0.577914 0.00000000 :BAN00036: 36 0.403003 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626976 0.816268 0.00000000 :BAN00039: 39 0.691213 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153086 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2231 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472292 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629308 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129461 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521346094 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444982734 Ry :2S 001: 2S -59.371683780 Ry :2PP001: 2P* -51.073642748 Ry :2P 001: 2P -50.156241429 Ry :3S 001: 3S -6.039837068 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.256 0.000 0.000 551.256 :1S 002: 1S -860.281522493 Ry :2S 002: 2S -108.413575624 Ry :2PP002: 2P* -96.770173176 Ry :2P 002: 2P -94.082882899 Ry :3S 002: 3S -13.170333804 Ry :3PP002: 3P* -9.259282340 Ry :3P 002: 3P -8.890227193 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983549 0.000000 14883.113718 14889.097267 :RTO002: 2 39.161598 0.000000 34991.579395 35030.740993 :RTO003: 3 13.990060 0.000000 0.000000 13.990060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514255 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522784 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511926 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546633 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521835 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512111 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192737 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000985 for atom 1 spin 1) 0.0000421 :BIG check (qbig,qrms,qtot) 0.328D-04 0.411D-04 0.421D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000182 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000254 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 170 :INFO : Reduction 0.4360 Expected 0.0996 Next 0.1713 All 0.4167 :INFO : Bounds 0.978D-01 0.200D+00 0.584D+00 0.978D-01 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 0.436 PRED 0.100 NEXT 0.171 :INFO : DMIXM and Projections 0.978D-01 0.171D+00 :DIRP : |BROYD|= 0.274D-03 |PRATT|= 0.325D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.807D-03 |PRATT|= 0.127D-03 ANGLE= 40.4 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546323 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521927 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512148 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302056 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.270 0.000 0.000 -151.270 partial forces :FOR003: 3.ATOM 15.337 0.000 0.000 -15.337 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 -151.270 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.337 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 -151.270000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.337000000 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 = 0.34252E+00 :EFG001: EFG = 0.45483 *10**21 V / m**2 V20 TOT/SRF= 0.39389 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22741 0.00000 0.00000 -0.22741 0.00000 0.00000 0.00000 -0.22741 0.00000 0.00000 -0.22741 0.00000 0.00000 0.00000 0.45483 0.00000 0.00000 0.45483 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59862 *10**21 V / m**2 V20 TOT/SRF= -3.98253 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29931 0.00000 0.00000 2.29931 0.00000 0.00000 0.00000 2.29931 0.00000 0.00000 2.29931 0.00000 0.00000 0.00000 -4.59862 0.00000 0.00000 -4.59862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.351 0.000 0.000 -702.351 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.339 0.000 0.000 -15.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401283E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401283E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046834E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046834E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557395E-02 :DEN : DENSITY INTEGRALS = -5974.764772 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60359 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37077 -0.60359 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523118 -3.5523118 -3.5443318 -3.5443318 -3.5426734 :EIG00006: -3.5408637 -2.9731863 -2.9728187 -2.1773517 -2.1772992 :EIG00011: -2.1767603 -2.1766054 -2.1758934 -2.1758934 -2.1757615 :EIG00016: -2.1757615 -2.1747933 -2.1747559 -0.4962501 -0.3967154 :EIG00021: -0.0044205 0.0915914 0.1379149 0.1379149 0.1729684 :EIG00026: 0.2340626 0.2340626 0.2736472 0.2927260 0.3474935 :EIG00031: 0.3562967 0.3562967 0.3945403 0.4766752 0.5779191 :EIG00036: 0.5779191 0.6147273 0.7289476 0.7628427 0.8250446 :EIG00041: 0.8250446 0.8257920 0.9272198 1.0980782 1.1368521 :EIG00046: 1.1368521 1.1625332 1.2070697 1.2198568 1.2198568 :EIG00051: 1.3343374 1.3741250 1.5010558 1.5085668 1.5085668 :EIG00056: 1.6338678 1.6338678 1.6412253 1.7081320 1.7081320 :EIG00061: 1.7565483 1.7741925 1.8149981 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178331 2.00000000 :BAN00025: 25 0.140297 0.206683 2.00000000 :BAN00026: 26 0.181358 0.244942 2.00000000 :BAN00027: 27 0.208302 0.250256 2.00000000 :BAN00028: 28 0.216042 0.296852 2.00000000 :BAN00029: 29 0.222527 0.315593 2.00000000 :BAN00030: 30 0.231430 0.347494 1.95329855 :BAN00031: 31 0.286548 0.366002 1.89438357 :BAN00032: 32 0.286607 0.370039 1.86357987 :BAN00033: 33 0.322200 0.460011 0.17742051 :BAN00034: 34 0.322960 0.484487 0.11131751 :BAN00035: 35 0.402978 0.577919 0.00000000 :BAN00036: 36 0.403012 0.578055 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626977 0.816270 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3390 1.2493 1.2232 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.475871 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851933 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629234 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520987530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9482831447 = 26.1220858175 sum_i Sigma_oo(i)*n(i)/2= 81.5933084096 *n/2= 81.5860068135 :EORB -0.681732864836 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444974374 Ry :2S 001: 2S -59.371669846 Ry :2PP001: 2P* -51.073629431 Ry :2P 001: 2P -50.156228058 Ry :3S 001: 3S -6.039822653 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.152 0.000 0.000 551.152 :1S 002: 1S -860.281517892 Ry :2S 002: 2S -108.413572321 Ry :2PP002: 2P* -96.770169650 Ry :2P 002: 2P -94.082879401 Ry :3S 002: 3S -13.170332563 Ry :3PP002: 3P* -9.259281102 Ry :3P 002: 3P -8.890225986 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983532 0.000000 14883.114082 14889.097614 :RTO002: 2 39.161608 0.000000 34991.579123 35030.740731 :RTO003: 3 13.990055 0.000000 0.000000 13.990055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515056 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512195 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192782 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546323 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521927 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512148 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192764 :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 = 0.0000047 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000040 :DIS : CHARGE DISTANCE ( 0.0000125 for atom 1 spin 1) 0.0000070 :BIG check (qbig,qrms,qtot) 0.415D-05 0.567D-05 0.704D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000051 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000035 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 171 :INFO : Reduction 0.2195 Expected 0.1713 Next 0.8227 All 0.1483 :INFO : Bounds 0.200D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 4.083 RED 0.220 PRED 0.171 NEXT 0.823 :INFO : DMIXM and Projections 0.122D+00 0.823D+00 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.104D-04 ANGLE= 8.9 DEGREES :DIRB : |BROYD|= 0.510D-04 |PRATT|= 0.232D-04 ANGLE= 18.1 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546265 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521942 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512156 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302039 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.199 0.000 0.000 -151.199 partial forces :FOR003: 3.ATOM 15.339 0.000 0.000 -15.339 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 -151.199 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.339 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 -151.199000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.339000000 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 = 0.34252E+00 :EFG001: EFG = 0.45426 *10**21 V / m**2 V20 TOT/SRF= 0.39340 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22713 0.00000 0.00000 -0.22713 0.00000 0.00000 0.00000 -0.22713 0.00000 0.00000 -0.22713 0.00000 0.00000 0.00000 0.45426 0.00000 0.00000 0.45426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59897 *10**21 V / m**2 V20 TOT/SRF= -3.98282 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29948 0.00000 0.00000 2.29948 0.00000 0.00000 0.00000 2.29948 0.00000 0.00000 2.29948 0.00000 0.00000 0.00000 -4.59897 0.00000 0.00000 -4.59897 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.296 0.000 0.000 -702.296 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401474E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401474E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046780E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046780E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557315E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557315E-02 :DEN : DENSITY INTEGRALS = -5974.764803 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37077 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523116 -3.5523116 -3.5443316 -3.5443316 -3.5426738 :EIG00006: -3.5408642 -2.9731872 -2.9728195 -2.1773508 -2.1772983 :EIG00011: -2.1767593 -2.1766045 -2.1758922 -2.1758922 -2.1757604 :EIG00016: -2.1757604 -2.1747922 -2.1747547 -0.4962502 -0.3967154 :EIG00021: -0.0044202 0.0915916 0.1379146 0.1379146 0.1729686 :EIG00026: 0.2340624 0.2340624 0.2736469 0.2927255 0.3474938 :EIG00031: 0.3562965 0.3562965 0.3945406 0.4766754 0.5779189 :EIG00036: 0.5779189 0.6147272 0.7289474 0.7628424 0.8250448 :EIG00041: 0.8250448 0.8257912 0.9272197 1.0980783 1.1368517 :EIG00046: 1.1368517 1.1625334 1.2070700 1.2198567 1.2198567 :EIG00051: 1.3343372 1.3741244 1.5010559 1.5085671 1.5085671 :EIG00056: 1.6338676 1.6338676 1.6412248 1.7081318 1.7081318 :EIG00061: 1.7565480 1.7741919 1.8149984 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178331 2.00000000 :BAN00025: 25 0.140297 0.206683 2.00000000 :BAN00026: 26 0.181358 0.244941 2.00000000 :BAN00027: 27 0.208302 0.250256 2.00000000 :BAN00028: 28 0.216042 0.296852 2.00000000 :BAN00029: 29 0.222527 0.315593 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95329923 :BAN00031: 31 0.286548 0.366002 1.89438077 :BAN00032: 32 0.286607 0.370039 1.86358012 :BAN00033: 33 0.322200 0.460011 0.17742217 :BAN00034: 34 0.322960 0.484487 0.11131770 :BAN00035: 35 0.402978 0.577919 0.00000000 :BAN00036: 36 0.403012 0.578055 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816270 0.00000000 :BAN00039: 39 0.691217 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152870 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504218 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632862 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520898357 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444978643 Ry :2S 001: 2S -59.371671350 Ry :2PP001: 2P* -51.073631255 Ry :2P 001: 2P -50.156229852 Ry :3S 001: 3S -6.039822644 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.117 0.000 0.000 551.117 :1S 002: 1S -860.281515430 Ry :2S 002: 2S -108.413570362 Ry :2PP002: 2P* -96.770167604 Ry :2P 002: 2P -94.082877367 Ry :3S 002: 3S -13.170331440 Ry :3PP002: 3P* -9.259279989 Ry :3P 002: 3P -8.890224889 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983489 0.000000 14883.114083 14889.097572 :RTO002: 2 39.162125 0.000000 34991.579229 35030.741354 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516621 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546265 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521942 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512156 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192770 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001022 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000299 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0001022 for atom 1 spin 1) 0.0000529 :BIG check (qbig,qrms,qtot) 0.341D-04 0.448D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000359 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000777 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 172 :INFO : Reduction 16.6219 Expected 0.8227 Next 0.0492 All 20.2645 :INFO : Bounds 0.608D-01 0.200D+00 0.203D+01 0.608D-01 :DIRM : MEMORY 8/8 RESCALE 4.108 RED 16.622 PRED 0.823 NEXT 0.049 :INFO : DMIXM and Projections 0.608D-01 0.492D-01 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.371D-04 ANGLE= 63.9 DEGREES :DIRB : |BROYD|= 0.502D-04 |PRATT|= 0.236D-03 ANGLE= 55.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546306 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512151 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.179 0.000 0.000 -151.179 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -151.179 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -151.179000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34252E+00 :EFG001: EFG = 0.45477 *10**21 V / m**2 V20 TOT/SRF= 0.39384 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22738 0.00000 0.00000 -0.22738 0.00000 0.00000 0.00000 -0.22738 0.00000 0.00000 -0.22738 0.00000 0.00000 0.00000 0.45477 0.00000 0.00000 0.45477 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59869 *10**21 V / m**2 V20 TOT/SRF= -3.98258 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29935 0.00000 0.00000 2.29935 0.00000 0.00000 0.00000 2.29935 0.00000 0.00000 2.29935 0.00000 0.00000 0.00000 -4.59869 0.00000 0.00000 -4.59869 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.341 0.000 0.000 -702.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.337 0.000 0.000 -15.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401316E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401316E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046824E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557371E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557371E-02 :DEN : DENSITY INTEGRALS = -5974.764767 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37077 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523119 -3.5523119 -3.5443319 -3.5443319 -3.5426739 :EIG00006: -3.5408642 -2.9731866 -2.9728189 -2.1773515 -2.1772990 :EIG00011: -2.1767600 -2.1766051 -2.1758931 -2.1758931 -2.1757613 :EIG00016: -2.1757613 -2.1747931 -2.1747556 -0.4962502 -0.3967154 :EIG00021: -0.0044204 0.0915914 0.1379146 0.1379146 0.1729683 :EIG00026: 0.2340624 0.2340624 0.2736469 0.2927257 0.3474934 :EIG00031: 0.3562965 0.3562965 0.3945403 0.4766753 0.5779189 :EIG00036: 0.5779189 0.6147272 0.7289475 0.7628426 0.8250446 :EIG00041: 0.8250446 0.8257918 0.9272197 1.0980782 1.1368520 :EIG00046: 1.1368520 1.1625332 1.2070698 1.2198568 1.2198568 :EIG00051: 1.3343374 1.3741248 1.5010558 1.5085669 1.5085669 :EIG00056: 1.6338677 1.6338677 1.6412251 1.7081319 1.7081319 :EIG00061: 1.7565482 1.7741923 1.8149981 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178331 2.00000000 :BAN00025: 25 0.140297 0.206683 2.00000000 :BAN00026: 26 0.181358 0.244941 2.00000000 :BAN00027: 27 0.208302 0.250255 2.00000000 :BAN00028: 28 0.216042 0.296852 2.00000000 :BAN00029: 29 0.222527 0.315593 2.00000000 :BAN00030: 30 0.231430 0.347494 1.95329873 :BAN00031: 31 0.286548 0.366002 1.89438255 :BAN00032: 32 0.286607 0.370039 1.86358009 :BAN00033: 33 0.322199 0.460011 0.17742119 :BAN00034: 34 0.322960 0.484487 0.11131745 :BAN00035: 35 0.402978 0.577919 0.00000000 :BAN00036: 36 0.403012 0.578055 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626977 0.816270 0.00000000 :BAN00039: 39 0.691218 0.862980 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152872 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504286 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632918 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520915682 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975739 Ry :2S 001: 2S -59.371670493 Ry :2PP001: 2P* -51.073630161 Ry :2P 001: 2P -50.156228781 Ry :3S 001: 3S -6.039822893 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.146 0.000 0.000 551.146 :1S 002: 1S -860.281517371 Ry :2S 002: 2S -108.413571900 Ry :2PP002: 2P* -96.770169212 Ry :2P 002: 2P -94.082878966 Ry :3S 002: 3S -13.170332275 Ry :3PP002: 3P* -9.259280816 Ry :3P 002: 3P -8.890225703 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983488 0.000000 14883.114062 14889.097550 :RTO002: 2 39.162131 0.000000 34991.579161 35030.741292 :RTO003: 3 13.990072 0.000000 0.000000 13.990072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516597 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520641 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193053 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546306 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512151 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000267 :DIS : CHARGE DISTANCE ( 0.0000995 for atom 1 spin 1) 0.0000520 :BIG check (qbig,qrms,qtot) 0.332D-04 0.438D-04 0.520D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000771 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 173 :INFO : Reduction 0.9901 Expected 0.0492 Next 0.0186 All 0.9921 :INFO : Bounds 0.613D-01 0.200D+00 0.538D+01 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 4.138 RED 0.990 PRED 0.049 NEXT 0.019 :INFO : DMIXM and Projections 0.613D-01 0.186D-01 :DIRP : |BROYD|= 0.604D-04 |PRATT|= 0.373D-04 ANGLE= 108.4 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.236D-03 ANGLE= 114.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521967 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512168 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.195 0.000 0.000 -151.195 partial forces :FOR003: 3.ATOM 15.337 0.000 0.000 -15.337 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 -151.195 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.337 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 -151.195000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.337000000 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 = 0.34252E+00 :EFG001: EFG = 0.45323 *10**21 V / m**2 V20 TOT/SRF= 0.39251 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22662 0.00000 0.00000 -0.22662 0.00000 0.00000 0.00000 -0.22662 0.00000 0.00000 -0.22662 0.00000 0.00000 0.00000 0.45323 0.00000 0.00000 0.45323 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59954 *10**21 V / m**2 V20 TOT/SRF= -3.98332 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29977 0.00000 0.00000 2.29977 0.00000 0.00000 0.00000 2.29977 0.00000 0.00000 2.29977 0.00000 0.00000 0.00000 -4.59954 0.00000 0.00000 -4.59954 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.193 0.000 0.000 -702.193 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401781E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401781E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557168E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557168E-02 :DEN : DENSITY INTEGRALS = -5974.764830 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523114 -3.5523114 -3.5443314 -3.5443314 -3.5426747 :EIG00006: -3.5408651 -2.9731887 -2.9728211 -2.1773495 -2.1772969 :EIG00011: -2.1767580 -2.1766031 -2.1758905 -2.1758905 -2.1757587 :EIG00016: -2.1757587 -2.1747904 -2.1747529 -0.4962502 -0.3967154 :EIG00021: -0.0044198 0.0915919 0.1379141 0.1379141 0.1729689 :EIG00026: 0.2340621 0.2340621 0.2736464 0.2927246 0.3474942 :EIG00031: 0.3562960 0.3562960 0.3945409 0.4766757 0.5779184 :EIG00036: 0.5779184 0.6147271 0.7289471 0.7628418 0.8250451 :EIG00041: 0.8250451 0.8257899 0.9272196 1.0980784 1.1368511 :EIG00046: 1.1368511 1.1625338 1.2070704 1.2198564 1.2198564 :EIG00051: 1.3343367 1.3741236 1.5010559 1.5085675 1.5085675 :EIG00056: 1.6338672 1.6338672 1.6412241 1.7081314 1.7081314 :EIG00061: 1.7565474 1.7741908 1.8149987 1.9704030 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140296 0.206683 2.00000000 :BAN00026: 26 0.181357 0.244941 2.00000000 :BAN00027: 27 0.208301 0.250256 2.00000000 :BAN00028: 28 0.216042 0.296851 2.00000000 :BAN00029: 29 0.222527 0.315592 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95330035 :BAN00031: 31 0.286548 0.366001 1.89437616 :BAN00032: 32 0.286607 0.370038 1.86358061 :BAN00033: 33 0.322199 0.460011 0.17742494 :BAN00034: 34 0.322960 0.484488 0.11131794 :BAN00035: 35 0.402978 0.577918 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.503894 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632738 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999996 :SUM : SUM OF EIGENVALUES = -94.520880487 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444986287 Ry :2S 001: 2S -59.371674219 Ry :2PP001: 2P* -51.073634675 Ry :2P 001: 2P -50.156233222 Ry :3S 001: 3S -6.039822816 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.054 0.000 0.000 551.054 :1S 002: 1S -860.281511708 Ry :2S 002: 2S -108.413567422 Ry :2PP002: 2P* -96.770164531 Ry :2P 002: 2P -94.082874312 Ry :3S 002: 3S -13.170329692 Ry :3PP002: 3P* -9.259278259 Ry :3P 002: 3P -8.890223181 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983492 0.000000 14883.114083 14889.097575 :RTO002: 2 39.162110 0.000000 34991.579437 35030.741546 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516635 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520613 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521967 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512168 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001058 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000285 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000260 :DIS : CHARGE DISTANCE ( 0.0001058 for atom 1 spin 1) 0.0000534 :BIG check (qbig,qrms,qtot) 0.353D-04 0.460D-04 0.534D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000366 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000782 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 174 :INFO : Reduction 1.0224 Expected 0.0186 Next 0.0115 All 1.0148 :INFO : Bounds 0.604D-01 0.200D+00 0.871D+01 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.180 RED 1.022 PRED 0.019 NEXT 0.011 :INFO : DMIXM and Projections 0.604D-01 0.115D-01 :DIRP : |BROYD|= 0.703D-05 |PRATT|= 0.382D-04 ANGLE= 78.0 DEGREES :DIRB : |BROYD|= 0.295D-04 |PRATT|= 0.236D-03 ANGLE= 64.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546152 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521970 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512172 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192782 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.139 0.000 0.000 -151.139 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.139 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.139000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34252E+00 :EFG001: EFG = 0.45313 *10**21 V / m**2 V20 TOT/SRF= 0.39242 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22656 0.00000 0.00000 -0.22656 0.00000 0.00000 0.00000 -0.22656 0.00000 0.00000 -0.22656 0.00000 0.00000 0.00000 0.45313 0.00000 0.00000 0.45313 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59953 *10**21 V / m**2 V20 TOT/SRF= -3.98331 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29976 0.00000 0.00000 2.29976 0.00000 0.00000 0.00000 2.29976 0.00000 0.00000 2.29976 0.00000 0.00000 0.00000 -4.59953 0.00000 0.00000 -4.59953 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.178 0.000 0.000 -702.178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401798E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401798E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046701E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046701E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557135E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557135E-02 :DEN : DENSITY INTEGRALS = -5974.764768 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523118 -3.5523118 -3.5443318 -3.5443318 -3.5426753 :EIG00006: -3.5408656 -2.9731889 -2.9728213 -2.1773497 -2.1772972 :EIG00011: -2.1767582 -2.1766033 -2.1758908 -2.1758908 -2.1757590 :EIG00016: -2.1757590 -2.1747907 -2.1747532 -0.4962502 -0.3967153 :EIG00021: -0.0044199 0.0915918 0.1379139 0.1379139 0.1729687 :EIG00026: 0.2340620 0.2340620 0.2736461 0.2927242 0.3474940 :EIG00031: 0.3562957 0.3562957 0.3945406 0.4766756 0.5779183 :EIG00036: 0.5779183 0.6147271 0.7289470 0.7628417 0.8250450 :EIG00041: 0.8250450 0.8257899 0.9272195 1.0980782 1.1368510 :EIG00046: 1.1368510 1.1625338 1.2070703 1.2198563 1.2198563 :EIG00051: 1.3343366 1.3741236 1.5010558 1.5085674 1.5085674 :EIG00056: 1.6338671 1.6338671 1.6412240 1.7081313 1.7081313 :EIG00061: 1.7565473 1.7741907 1.8149985 1.9704029 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140296 0.206683 2.00000000 :BAN00026: 26 0.181357 0.244941 2.00000000 :BAN00027: 27 0.208301 0.250255 2.00000000 :BAN00028: 28 0.216041 0.296851 2.00000000 :BAN00029: 29 0.222527 0.315592 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95330029 :BAN00031: 31 0.286547 0.366001 1.89437605 :BAN00032: 32 0.286606 0.370038 1.86358079 :BAN00033: 33 0.322199 0.460011 0.17742512 :BAN00034: 34 0.322959 0.484487 0.11131776 :BAN00035: 35 0.402977 0.577918 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.503836 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851961 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632750 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520895309 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444987464 Ry :2S 001: 2S -59.371674964 Ry :2PP001: 2P* -51.073635467 Ry :2P 001: 2P -50.156234009 Ry :3S 001: 3S -6.039823269 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.046 0.000 0.000 551.046 :1S 002: 1S -860.281512954 Ry :2S 002: 2S -108.413568456 Ry :2PP002: 2P* -96.770165609 Ry :2P 002: 2P -94.082875384 Ry :3S 002: 3S -13.170330000 Ry :3PP002: 3P* -9.259278562 Ry :3P 002: 3P -8.890223471 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983492 0.000000 14883.114029 14889.097521 :RTO002: 2 39.162105 0.000000 34991.579524 35030.741629 :RTO003: 3 13.990087 0.000000 0.000000 13.990087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516620 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520648 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512478 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546152 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521970 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512172 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192782 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001024 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000258 :DIS : CHARGE DISTANCE ( 0.0001024 for atom 1 spin 1) 0.0000517 :BIG check (qbig,qrms,qtot) 0.341D-04 0.445D-04 0.517D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000364 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000777 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 175 :INFO : Reduction 0.9949 Expected 0.0115 Next 0.0080 All 0.9938 :INFO : Bounds 0.607D-01 0.200D+00 0.125D+02 0.607D-01 :DIRM : MEMORY 8/8 RESCALE 4.239 RED 0.995 PRED 0.011 NEXT 0.008 :INFO : DMIXM and Projections 0.607D-01 0.798D-02 :DIRP : |BROYD|= 0.150D-04 |PRATT|= 0.388D-04 ANGLE= 142.8 DEGREES :DIRB : |BROYD|= 0.373D-04 |PRATT|= 0.236D-03 ANGLE= 146.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512176 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.132 0.000 0.000 -151.132 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.132 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.132000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34252E+00 :EFG001: EFG = 0.45277 *10**21 V / m**2 V20 TOT/SRF= 0.39211 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22638 0.00000 0.00000 -0.22638 0.00000 0.00000 0.00000 -0.22638 0.00000 0.00000 -0.22638 0.00000 0.00000 0.00000 0.45277 0.00000 0.00000 0.45277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59959 *10**21 V / m**2 V20 TOT/SRF= -3.98336 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29979 0.00000 0.00000 2.29979 0.00000 0.00000 0.00000 2.29979 0.00000 0.00000 2.29979 0.00000 0.00000 0.00000 -4.59959 0.00000 0.00000 -4.59959 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.154 0.000 0.000 -702.154 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401921E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401921E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046709E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557108E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557108E-02 :DEN : DENSITY INTEGRALS = -5974.764756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523115 -3.5523115 -3.5443315 -3.5443315 -3.5426745 :EIG00006: -3.5408648 -2.9731890 -2.9728214 -2.1773499 -2.1772974 :EIG00011: -2.1767584 -2.1766035 -2.1758911 -2.1758911 -2.1757593 :EIG00016: -2.1757593 -2.1747910 -2.1747535 -0.4962501 -0.3967153 :EIG00021: -0.0044199 0.0915919 0.1379143 0.1379143 0.1729689 :EIG00026: 0.2340622 0.2340622 0.2736465 0.2927248 0.3474942 :EIG00031: 0.3562961 0.3562961 0.3945409 0.4766755 0.5779185 :EIG00036: 0.5779185 0.6147271 0.7289471 0.7628418 0.8250450 :EIG00041: 0.8250450 0.8257899 0.9272195 1.0980780 1.1368510 :EIG00046: 1.1368510 1.1625338 1.2070702 1.2198563 1.2198563 :EIG00051: 1.3343366 1.3741236 1.5010557 1.5085673 1.5085673 :EIG00056: 1.6338670 1.6338670 1.6412242 1.7081313 1.7081313 :EIG00061: 1.7565472 1.7741908 1.8149986 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140296 0.206683 2.00000000 :BAN00026: 26 0.181358 0.244941 2.00000000 :BAN00027: 27 0.208301 0.250256 2.00000000 :BAN00028: 28 0.216042 0.296851 2.00000000 :BAN00029: 29 0.222527 0.315592 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95330027 :BAN00031: 31 0.286548 0.366001 1.89437677 :BAN00032: 32 0.286607 0.370038 1.86358039 :BAN00033: 33 0.322199 0.460011 0.17742452 :BAN00034: 34 0.322960 0.484487 0.11131804 :BAN00035: 35 0.402978 0.577918 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504014 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632759 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520888603 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444987793 Ry :2S 001: 2S -59.371674677 Ry :2PP001: 2P* -51.073635247 Ry :2P 001: 2P -50.156233783 Ry :3S 001: 3S -6.039822768 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.032 0.000 0.000 551.032 :1S 002: 1S -860.281513955 Ry :2S 002: 2S -108.413569321 Ry :2PP002: 2P* -96.770166504 Ry :2P 002: 2P -94.082876275 Ry :3S 002: 3S -13.170330286 Ry :3PP002: 3P* -9.259278843 Ry :3P 002: 3P -8.890223741 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983491 0.000000 14883.114002 14889.097493 :RTO002: 2 39.162103 0.000000 34991.579589 35030.741692 :RTO003: 3 13.990087 0.000000 0.000000 13.990087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516654 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520615 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193067 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512176 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000271 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0001057 for atom 1 spin 1) 0.0000530 :BIG check (qbig,qrms,qtot) 0.352D-04 0.458D-04 0.530D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000786 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 176 :INFO : Reduction 1.0156 Expected 0.0080 Next 0.0082 All 1.0116 :INFO : Bounds 0.601D-01 0.200D+00 0.123D+02 0.601D-01 :DIRM : MEMORY 8/8 RESCALE 4.299 RED 1.016 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.601D-01 0.816D-02 :DIRP : |BROYD|= 0.652D-05 |PRATT|= 0.397D-04 ANGLE= 92.5 DEGREES :DIRB : |BROYD|= 0.338D-04 |PRATT|= 0.236D-03 ANGLE= 137.2 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546139 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512170 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.122 0.000 0.000 -151.122 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.122 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34252E+00 :EFG001: EFG = 0.45260 *10**21 V / m**2 V20 TOT/SRF= 0.39196 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22630 0.00000 0.00000 -0.22630 0.00000 0.00000 0.00000 -0.22630 0.00000 0.00000 -0.22630 0.00000 0.00000 0.00000 0.45260 0.00000 0.00000 0.45260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59955 *10**21 V / m**2 V20 TOT/SRF= -3.98333 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29977 0.00000 0.00000 2.29977 0.00000 0.00000 0.00000 2.29977 0.00000 0.00000 2.29977 0.00000 0.00000 0.00000 -4.59955 0.00000 0.00000 -4.59955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.149 0.000 0.000 -702.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401879E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401879E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557098E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557098E-02 :DEN : DENSITY INTEGRALS = -5974.764730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523117 -3.5523117 -3.5443316 -3.5443316 -3.5426743 :EIG00006: -3.5408646 -2.9731888 -2.9728212 -2.1773503 -2.1772978 :EIG00011: -2.1767588 -2.1766039 -2.1758915 -2.1758915 -2.1757597 :EIG00016: -2.1757597 -2.1747914 -2.1747539 -0.4962501 -0.3967153 :EIG00021: -0.0044200 0.0915918 0.1379144 0.1379144 0.1729687 :EIG00026: 0.2340623 0.2340623 0.2736465 0.2927249 0.3474940 :EIG00031: 0.3562962 0.3562962 0.3945406 0.4766754 0.5779185 :EIG00036: 0.5779185 0.6147271 0.7289471 0.7628419 0.8250449 :EIG00041: 0.8250449 0.8257901 0.9272195 1.0980779 1.1368511 :EIG00046: 1.1368511 1.1625339 1.2070701 1.2198563 1.2198563 :EIG00051: 1.3343366 1.3741237 1.5010556 1.5085672 1.5085672 :EIG00056: 1.6338670 1.6338670 1.6412243 1.7081314 1.7081314 :EIG00061: 1.7565473 1.7741910 1.8149985 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140296 0.206683 2.00000000 :BAN00026: 26 0.181358 0.244941 2.00000000 :BAN00027: 27 0.208301 0.250255 2.00000000 :BAN00028: 28 0.216042 0.296851 2.00000000 :BAN00029: 29 0.222527 0.315592 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95330002 :BAN00031: 31 0.286548 0.366001 1.89437797 :BAN00032: 32 0.286607 0.370038 1.86358035 :BAN00033: 33 0.322199 0.460011 0.17742370 :BAN00034: 34 0.322960 0.484487 0.11131796 :BAN00035: 35 0.402978 0.577919 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504115 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632786 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520896704 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444987179 Ry :2S 001: 2S -59.371674508 Ry :2PP001: 2P* -51.073635021 Ry :2P 001: 2P -50.156233562 Ry :3S 001: 3S -6.039822834 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.028 0.000 0.000 551.028 :1S 002: 1S -860.281514895 Ry :2S 002: 2S -108.413570110 Ry :2PP002: 2P* -96.770167321 Ry :2P 002: 2P -94.082877089 Ry :3S 002: 3S -13.170330713 Ry :3PP002: 3P* -9.259279268 Ry :3P 002: 3P -8.890224158 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983490 0.000000 14883.114006 14889.097497 :RTO002: 2 39.162106 0.000000 34991.579619 35030.741725 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516650 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512489 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193066 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546139 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512170 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0001052 for atom 1 spin 1) 0.0000530 :BIG check (qbig,qrms,qtot) 0.351D-04 0.457D-04 0.530D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000791 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 177 :INFO : Reduction 1.0044 Expected 0.0082 Next 0.0081 All 1.0070 :INFO : Bounds 0.596D-01 0.200D+00 0.123D+02 0.596D-01 :DIRM : MEMORY 8/8 RESCALE 4.365 RED 1.004 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.596D-01 0.815D-02 :DIRP : |BROYD|= 0.803D-05 |PRATT|= 0.401D-04 ANGLE= 46.3 DEGREES :DIRB : |BROYD|= 0.468D-04 |PRATT|= 0.236D-03 ANGLE= 27.4 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521977 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512175 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192784 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.121 0.000 0.000 -151.121 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.121 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34252E+00 :EFG001: EFG = 0.45285 *10**21 V / m**2 V20 TOT/SRF= 0.39218 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22642 0.00000 0.00000 -0.22642 0.00000 0.00000 0.00000 -0.22642 0.00000 0.00000 -0.22642 0.00000 0.00000 0.00000 0.45285 0.00000 0.00000 0.45285 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59955 *10**21 V / m**2 V20 TOT/SRF= -3.98333 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29978 0.00000 0.00000 2.29978 0.00000 0.00000 0.00000 2.29978 0.00000 0.00000 2.29978 0.00000 0.00000 0.00000 -4.59955 0.00000 0.00000 -4.59955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.156 0.000 0.000 -702.156 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401881E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401881E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046713E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557103E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557103E-02 :DEN : DENSITY INTEGRALS = -5974.764727 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523117 -3.5523117 -3.5443317 -3.5443317 -3.5426749 :EIG00006: -3.5408653 -2.9731890 -2.9728214 -2.1773501 -2.1772976 :EIG00011: -2.1767586 -2.1766037 -2.1758913 -2.1758913 -2.1757594 :EIG00016: -2.1757594 -2.1747912 -2.1747537 -0.4962501 -0.3967153 :EIG00021: -0.0044200 0.0915918 0.1379141 0.1379141 0.1729688 :EIG00026: 0.2340621 0.2340621 0.2736462 0.2927245 0.3474940 :EIG00031: 0.3562959 0.3562959 0.3945407 0.4766755 0.5779184 :EIG00036: 0.5779184 0.6147270 0.7289471 0.7628417 0.8250449 :EIG00041: 0.8250449 0.8257899 0.9272194 1.0980780 1.1368510 :EIG00046: 1.1368510 1.1625338 1.2070702 1.2198563 1.2198563 :EIG00051: 1.3343366 1.3741236 1.5010557 1.5085673 1.5085673 :EIG00056: 1.6338670 1.6338670 1.6412241 1.7081313 1.7081313 :EIG00061: 1.7565472 1.7741908 1.8149985 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140296 0.206683 2.00000000 :BAN00026: 26 0.181357 0.244941 2.00000000 :BAN00027: 27 0.208301 0.250255 2.00000000 :BAN00028: 28 0.216041 0.296851 2.00000000 :BAN00029: 29 0.222527 0.315592 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95330026 :BAN00031: 31 0.286548 0.366001 1.89437647 :BAN00032: 32 0.286607 0.370038 1.86358058 :BAN00033: 33 0.322199 0.460011 0.17742478 :BAN00034: 34 0.322960 0.484487 0.11131790 :BAN00035: 35 0.402977 0.577918 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152871 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.503932 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632766 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520899725 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444987961 Ry :2S 001: 2S -59.371674979 Ry :2PP001: 2P* -51.073635533 Ry :2P 001: 2P -50.156234070 Ry :3S 001: 3S -6.039823102 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.034 0.000 0.000 551.034 :1S 002: 1S -860.281514466 Ry :2S 002: 2S -108.413569740 Ry :2PP002: 2P* -96.770166941 Ry :2P 002: 2P -94.082876710 Ry :3S 002: 3S -13.170330471 Ry :3PP002: 3P* -9.259279027 Ry :3P 002: 3P -8.890223921 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983491 0.000000 14883.113983 14889.097475 :RTO002: 2 39.162103 0.000000 34991.579608 35030.741711 :RTO003: 3 13.990087 0.000000 0.000000 13.990087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516636 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520633 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512481 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193064 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521977 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512175 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192784 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000265 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000261 :DIS : CHARGE DISTANCE ( 0.0001037 for atom 1 spin 1) 0.0000521 :BIG check (qbig,qrms,qtot) 0.346D-04 0.450D-04 0.521D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000369 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000781 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 178 :INFO : Reduction 0.9886 Expected 0.0081 Next 0.0073 All 0.9870 :INFO : Bounds 0.604D-01 0.200D+00 0.138D+02 0.604D-01 :DIRM : MEMORY 8/8 RESCALE 4.435 RED 0.989 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.604D-01 0.725D-02 :DIRP : |BROYD|= 0.142D-04 |PRATT|= 0.409D-04 ANGLE= 158.0 DEGREES :DIRB : |BROYD|= 0.627D-04 |PRATT|= 0.236D-03 ANGLE= 158.9 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546120 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521979 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512177 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192783 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.122 0.000 0.000 -151.122 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.122 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.122000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34252E+00 :EFG001: EFG = 0.45253 *10**21 V / m**2 V20 TOT/SRF= 0.39190 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22627 0.00000 0.00000 -0.22627 0.00000 0.00000 0.00000 -0.22627 0.00000 0.00000 -0.22627 0.00000 0.00000 0.00000 0.45253 0.00000 0.00000 0.45253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59955 *10**21 V / m**2 V20 TOT/SRF= -3.98333 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29977 0.00000 0.00000 2.29977 0.00000 0.00000 0.00000 2.29977 0.00000 0.00000 2.29977 0.00000 0.00000 0.00000 -4.59955 0.00000 0.00000 -4.59955 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.145 0.000 0.000 -702.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.327 0.000 0.000 -15.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401940E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401940E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046727E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046727E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557105E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557105E-02 :DEN : DENSITY INTEGRALS = -5974.764757 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523116 -3.5523116 -3.5443316 -3.5443316 -3.5426738 :EIG00006: -3.5408642 -2.9731891 -2.9728214 -2.1773499 -2.1772974 :EIG00011: -2.1767584 -2.1766035 -2.1758911 -2.1758911 -2.1757593 :EIG00016: -2.1757593 -2.1747910 -2.1747535 -0.4962500 -0.3967152 :EIG00021: -0.0044200 0.0915918 0.1379146 0.1379146 0.1729688 :EIG00026: 0.2340624 0.2340624 0.2736468 0.2927251 0.3474940 :EIG00031: 0.3562964 0.3562964 0.3945406 0.4766755 0.5779186 :EIG00036: 0.5779186 0.6147271 0.7289472 0.7628419 0.8250449 :EIG00041: 0.8250449 0.8257901 0.9272195 1.0980778 1.1368510 :EIG00046: 1.1368510 1.1625338 1.2070701 1.2198563 1.2198563 :EIG00051: 1.3343366 1.3741238 1.5010556 1.5085672 1.5085672 :EIG00056: 1.6338670 1.6338670 1.6412244 1.7081314 1.7081314 :EIG00061: 1.7565473 1.7741911 1.8149985 1.9704026 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140297 0.206683 2.00000000 :BAN00026: 26 0.181358 0.244941 2.00000000 :BAN00027: 27 0.208301 0.250256 2.00000000 :BAN00028: 28 0.216042 0.296852 2.00000000 :BAN00029: 29 0.222527 0.315593 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95329981 :BAN00031: 31 0.286548 0.366002 1.89437906 :BAN00032: 32 0.286607 0.370038 1.86358017 :BAN00033: 33 0.322200 0.460011 0.17742302 :BAN00034: 34 0.322960 0.484487 0.11131794 :BAN00035: 35 0.402978 0.577919 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152868 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504255 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632781 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520884608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444987531 Ry :2S 001: 2S -59.371674533 Ry :2PP001: 2P* -51.073635087 Ry :2P 001: 2P -50.156233624 Ry :3S 001: 3S -6.039822655 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.027 0.000 0.000 551.027 :1S 002: 1S -860.281514366 Ry :2S 002: 2S -108.413569632 Ry :2PP002: 2P* -96.770166835 Ry :2P 002: 2P -94.082876603 Ry :3S 002: 3S -13.170330321 Ry :3PP002: 3P* -9.259278878 Ry :3P 002: 3P -8.890223770 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983490 0.000000 14883.114000 14889.097491 :RTO002: 2 39.162100 0.000000 34991.579619 35030.741719 :RTO003: 3 13.990087 0.000000 0.000000 13.990087 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516664 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520606 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512487 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193070 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546120 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521979 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512177 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192783 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001061 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000266 :DIS : CHARGE DISTANCE ( 0.0001061 for atom 1 spin 1) 0.0000532 :BIG check (qbig,qrms,qtot) 0.354D-04 0.460D-04 0.532D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000376 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000796 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 179 :INFO : Reduction 1.0199 Expected 0.0073 Next 0.0079 All 1.0191 :INFO : Bounds 0.593D-01 0.200D+00 0.127D+02 0.593D-01 :DIRM : MEMORY 8/8 RESCALE 4.538 RED 1.020 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.593D-01 0.790D-02 :DIRP : |BROYD|= 0.383D-04 |PRATT|= 0.419D-04 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.189D-03 |PRATT|= 0.236D-03 ANGLE= 20.1 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546133 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521978 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512169 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306452 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.118 0.000 0.000 -151.118 partial forces :FOR003: 3.ATOM 15.327 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.118 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.118000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.327000000 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 = 0.34252E+00 :EFG001: EFG = 0.45329 *10**21 V / m**2 V20 TOT/SRF= 0.39256 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22664 0.00000 0.00000 -0.22664 0.00000 0.00000 0.00000 -0.22664 0.00000 0.00000 -0.22664 0.00000 0.00000 0.00000 0.45329 0.00000 0.00000 0.45329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59970 *10**21 V / m**2 V20 TOT/SRF= -3.98345 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29985 0.00000 0.00000 2.29985 0.00000 0.00000 0.00000 2.29985 0.00000 0.00000 2.29985 0.00000 0.00000 0.00000 -4.59970 0.00000 0.00000 -4.59970 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.166 0.000 0.000 -702.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046655E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557076E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557076E-02 :DEN : DENSITY INTEGRALS = -5974.764667 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523114 -3.5523114 -3.5443313 -3.5443313 -3.5426768 :EIG00006: -3.5408672 -2.9731886 -2.9728210 -2.1773508 -2.1772983 :EIG00011: -2.1767593 -2.1766044 -2.1758919 -2.1758919 -2.1757601 :EIG00016: -2.1757601 -2.1747918 -2.1747543 -0.4962506 -0.3967157 :EIG00021: -0.0044200 0.0915919 0.1379133 0.1379133 0.1729692 :EIG00026: 0.2340615 0.2340615 0.2736455 0.2927234 0.3474946 :EIG00031: 0.3562952 0.3562952 0.3945413 0.4766755 0.5779178 :EIG00036: 0.5779178 0.6147268 0.7289470 0.7628414 0.8250451 :EIG00041: 0.8250451 0.8257894 0.9272193 1.0980784 1.1368509 :EIG00046: 1.1368509 1.1625339 1.2070703 1.2198561 1.2198561 :EIG00051: 1.3343365 1.3741232 1.5010557 1.5085674 1.5085674 :EIG00056: 1.6338670 1.6338670 1.6412235 1.7081311 1.7081311 :EIG00061: 1.7565471 1.7741901 1.8149986 1.9704030 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124226 0.178330 2.00000000 :BAN00025: 25 0.140296 0.206683 2.00000000 :BAN00026: 26 0.181357 0.244940 2.00000000 :BAN00027: 27 0.208301 0.250255 2.00000000 :BAN00028: 28 0.216041 0.296850 2.00000000 :BAN00029: 29 0.222527 0.315591 2.00000000 :BAN00030: 30 0.231430 0.347495 1.95330166 :BAN00031: 31 0.286547 0.366001 1.89436978 :BAN00032: 32 0.286606 0.370037 1.86358118 :BAN00033: 33 0.322198 0.460010 0.17742909 :BAN00034: 34 0.322959 0.484487 0.11131830 :BAN00035: 35 0.402977 0.577918 0.00000000 :BAN00036: 36 0.403012 0.578054 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691217 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152873 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3396 1.2497 1.2236 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.503230 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851962 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632727 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520926002 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444988670 Ry :2S 001: 2S -59.371675362 Ry :2PP001: 2P* -51.073635951 Ry :2P 001: 2P -50.156234485 Ry :3S 001: 3S -6.039823465 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.038 0.000 0.000 551.038 :1S 002: 1S -860.281515073 Ry :2S 002: 2S -108.413570386 Ry :2PP002: 2P* -96.770167581 Ry :2P 002: 2P -94.082877350 Ry :3S 002: 3S -13.170331134 Ry :3PP002: 3P* -9.259279688 Ry :3P 002: 3P -8.890224580 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983494 0.000000 14883.113964 14889.097458 :RTO002: 2 39.162116 0.000000 34991.579591 35030.741707 :RTO003: 3 13.990085 0.000000 0.000000 13.990085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516606 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520656 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512483 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193054 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546133 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521978 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512169 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001025 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000272 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0001025 for atom 1 spin 1) 0.0000515 :BIG check (qbig,qrms,qtot) 0.342D-04 0.445D-04 0.515D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000752 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.504D+01 :INFO : Number of Memory Steps 8 Skipping 180 :INFO : Reduction 0.9451 Expected 0.0079 Next 0.0909 All 0.9454 :INFO : Bounds 0.627D-01 0.200D+00 0.110D+01 0.627D-01 :DIRM : MEMORY 8/8 RESCALE 5.038 RED 0.945 PRED 0.008 NEXT 0.091 :INFO : DMIXM and Projections 0.627D-01 0.909D-01 :DIRP : |BROYD|= 0.725D-03 |PRATT|= 0.465D-04 ANGLE= 18.0 DEGREES :DIRB : |BROYD|= 0.316D-02 |PRATT|= 0.237D-03 ANGLE= 20.2 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546372 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521919 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512068 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192827 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306453 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.128 0.000 0.000 -151.128 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34251E+00 :EFG001: EFG = 0.46645 *10**21 V / m**2 V20 TOT/SRF= 0.40396 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23323 0.00000 0.00000 -0.23323 0.00000 0.00000 0.00000 -0.23323 0.00000 0.00000 -0.23323 0.00000 0.00000 0.00000 0.46645 0.00000 0.00000 0.46645 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60162 *10**21 V / m**2 V20 TOT/SRF= -3.98512 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30081 0.00000 0.00000 2.30081 0.00000 0.00000 0.00000 2.30081 0.00000 0.00000 2.30081 0.00000 0.00000 0.00000 -4.60162 0.00000 0.00000 -4.60162 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.578 0.000 0.000 -702.578 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.265 0.000 0.000 -15.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556696E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556696E-02 :DEN : DENSITY INTEGRALS = -5974.763275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54212 -0.46604 v5,v5c,v5x -1.37076 -0.60355 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523103 -3.5523103 -3.5443303 -3.5443303 -3.5427291 :EIG00006: -3.5409196 -2.9731824 -2.9728148 -2.1773613 -2.1773088 :EIG00011: -2.1767699 -2.1766150 -2.1759009 -2.1759009 -2.1757691 :EIG00016: -2.1757691 -2.1748001 -2.1747626 -0.4962593 -0.3967237 :EIG00021: -0.0044212 0.0915926 0.1378913 0.1378913 0.1729728 :EIG00026: 0.2340457 0.2340457 0.2736226 0.2926930 0.3475013 :EIG00031: 0.3562743 0.3562743 0.3945493 0.4766762 0.5779045 :EIG00036: 0.5779045 0.6147217 0.7289432 0.7628322 0.8250492 :EIG00041: 0.8250492 0.8257790 0.9272159 1.0980877 1.1368486 :EIG00046: 1.1368486 1.1625345 1.2070736 1.2198535 1.2198535 :EIG00051: 1.3343353 1.3741147 1.5010578 1.5085702 1.5085702 :EIG00056: 1.6338679 1.6338679 1.6412081 1.7081250 1.7081250 :EIG00061: 1.7565443 1.7741743 1.8150003 1.9704104 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178323 2.00000000 :BAN00025: 25 0.140281 0.206668 2.00000000 :BAN00026: 26 0.181348 0.244922 2.00000000 :BAN00027: 27 0.208294 0.250247 2.00000000 :BAN00028: 28 0.216023 0.296820 2.00000000 :BAN00029: 29 0.222520 0.315569 2.00000000 :BAN00030: 30 0.231425 0.347502 1.95332927 :BAN00031: 31 0.286530 0.365980 1.89422613 :BAN00032: 32 0.286593 0.370017 1.86359891 :BAN00033: 33 0.322168 0.460000 0.17752461 :BAN00034: 34 0.322929 0.484486 0.11132108 :BAN00035: 35 0.402966 0.577904 0.00000000 :BAN00036: 36 0.403000 0.578040 0.00000000 :BAN00037: 37 0.614722 0.793146 0.00000000 :BAN00038: 38 0.626978 0.816264 0.00000000 :BAN00039: 39 0.691208 0.862971 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152976 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3397 1.2495 1.2235 2.4085 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.486454 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631911 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129489 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521604578 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9371550479 = 26.1205802232 sum_i Sigma_oo(i)*n(i)/2= 81.5838435837 *n/2= 81.6054006808 :EORB -0.68621951121 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445008414 Ry :2S 001: 2S -59.371692468 Ry :2PP001: 2P* -51.073653389 Ry :2P 001: 2P -50.156251891 Ry :3S 001: 3S -6.039840308 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.271 0.000 0.000 551.271 :1S 002: 1S -860.281522416 Ry :2S 002: 2S -108.413578489 Ry :2PP002: 2P* -96.770175548 Ry :2P 002: 2P -94.082885338 Ry :3S 002: 3S -13.170340772 Ry :3PP002: 3P* -9.259289307 Ry :3P 002: 3P -8.890234214 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983562 0.000000 14883.113390 14889.096952 :RTO002: 2 39.162329 0.000000 34991.579087 35030.741416 :RTO003: 3 13.990057 0.000000 0.000000 13.990057 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515476 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521686 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512294 :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= 6.7546372 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521919 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512068 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192827 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000195 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000045 :DIS : CHARGE DISTANCE ( 0.0000264 for atom 1 spin 1) 0.0000168 :BIG check (qbig,qrms,qtot) 0.880D-05 0.135D-04 0.168D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000084 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000069 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 181 :INFO : Reduction 0.1800 Expected 0.0909 Next 0.9713 All 0.0995 :INFO : Bounds 0.125D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.636 RED 0.180 PRED 0.091 NEXT 0.971 :INFO : DMIXM and Projections 0.103D+00 0.971D+00 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.167D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.518D-04 |PRATT|= 0.386D-04 ANGLE= 46.1 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546398 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521893 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512089 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.306475 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.307 0.000 0.000 -151.307 partial forces :FOR003: 3.ATOM 15.265 0.000 0.000 -15.265 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 -151.307 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.265 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 -151.307000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.265000000 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 = 0.34251E+00 :EFG001: EFG = 0.46640 *10**21 V / m**2 V20 TOT/SRF= 0.40391 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23320 0.00000 0.00000 -0.23320 0.00000 0.00000 0.00000 -0.23320 0.00000 0.00000 -0.23320 0.00000 0.00000 0.00000 0.46640 0.00000 0.00000 0.46640 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60163 *10**21 V / m**2 V20 TOT/SRF= -3.98513 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30082 0.00000 0.00000 2.30082 0.00000 0.00000 0.00000 2.30082 0.00000 0.00000 2.30082 0.00000 0.00000 0.00000 -4.60163 0.00000 0.00000 -4.60163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.597 0.000 0.000 -702.597 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.270 0.000 0.000 -15.270 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399900E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399900E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045545E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045545E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556703E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556703E-02 :DEN : DENSITY INTEGRALS = -5974.763275 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54212 -0.46604 v5,v5c,v5x -1.37076 -0.60356 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523128 -3.5523128 -3.5443327 -3.5443327 -3.5427321 :EIG00006: -3.5409225 -2.9731822 -2.9728146 -2.1773593 -2.1773067 :EIG00011: -2.1767678 -2.1766129 -2.1758991 -2.1758991 -2.1757673 :EIG00016: -2.1757673 -2.1747983 -2.1747608 -0.4962588 -0.3967230 :EIG00021: -0.0044216 0.0915914 0.1378903 0.1378903 0.1729709 :EIG00026: 0.2340453 0.2340453 0.2736209 0.2926912 0.3474991 :EIG00031: 0.3562729 0.3562729 0.3945471 0.4766762 0.5779042 :EIG00036: 0.5779042 0.6147221 0.7289426 0.7628320 0.8250490 :EIG00041: 0.8250490 0.8257796 0.9272158 1.0980876 1.1368488 :EIG00046: 1.1368488 1.1625344 1.2070738 1.2198539 1.2198539 :EIG00051: 1.3343358 1.3741154 1.5010576 1.5085701 1.5085701 :EIG00056: 1.6338680 1.6338680 1.6412078 1.7081246 1.7081246 :EIG00061: 1.7565445 1.7741745 1.8149998 1.9704103 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178323 2.00000000 :BAN00025: 25 0.140281 0.206666 2.00000000 :BAN00026: 26 0.181348 0.244921 2.00000000 :BAN00027: 27 0.208294 0.250245 2.00000000 :BAN00028: 28 0.216022 0.296818 2.00000000 :BAN00029: 29 0.222519 0.315568 2.00000000 :BAN00030: 30 0.231425 0.347500 1.95332756 :BAN00031: 31 0.286528 0.365979 1.89423071 :BAN00032: 32 0.286591 0.370016 1.86360018 :BAN00033: 33 0.322166 0.459999 0.17752257 :BAN00034: 34 0.322927 0.484486 0.11131898 :BAN00035: 35 0.402964 0.577904 0.00000000 :BAN00036: 36 0.402998 0.578040 0.00000000 :BAN00037: 37 0.614722 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816264 0.00000000 :BAN00039: 39 0.691207 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153392 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.449893 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851792 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.621904 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129463 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521902742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445009654 Ry :2S 001: 2S -59.371695257 Ry :2PP001: 2P* -51.073656002 Ry :2P 001: 2P -50.156254520 Ry :3S 001: 3S -6.039843030 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.283 0.000 0.000 551.283 :1S 002: 1S -860.281520448 Ry :2S 002: 2S -108.413576479 Ry :2PP002: 2P* -96.770173548 Ry :2P 002: 2P -94.082883337 Ry :3S 002: 3S -13.170338772 Ry :3PP002: 3P* -9.259287317 Ry :3P 002: 3P -8.890232229 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983489 0.000000 14883.113445 14889.096934 :RTO002: 2 39.161959 0.000000 34991.579112 35030.741071 :RTO003: 3 13.990036 0.000000 0.000000 13.990036 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525842 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192057 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546398 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521893 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512089 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002932 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001240 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000717 :DIS : CHARGE DISTANCE ( 0.0002932 for atom 1 spin 1) 0.0001630 :BIG check (qbig,qrms,qtot) 0.977D-04 0.133D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000316 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000782 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 182 :INFO : Reduction 8.4799 Expected 0.9713 Next 0.0652 All 10.3921 :INFO : Bounds 0.515D-01 0.200D+00 0.153D+01 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.662 RED 8.480 PRED 0.971 NEXT 0.065 :INFO : DMIXM and Projections 0.515D-01 0.652D-01 :DIRP : |BROYD|= 0.433D-04 |PRATT|= 0.314D-04 ANGLE= 62.8 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.201D-03 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546353 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521924 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512080 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192820 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.314 0.000 0.000 -151.314 partial forces :FOR003: 3.ATOM 15.270 0.000 0.000 -15.270 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 -151.314 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.270 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 -151.314000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.270000000 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 = 0.34251E+00 :EFG001: EFG = 0.46552 *10**21 V / m**2 V20 TOT/SRF= 0.40315 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23276 0.00000 0.00000 -0.23276 0.00000 0.00000 0.00000 -0.23276 0.00000 0.00000 -0.23276 0.00000 0.00000 0.00000 0.46552 0.00000 0.00000 0.46552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60154 *10**21 V / m**2 V20 TOT/SRF= -3.98505 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30077 0.00000 0.00000 2.30077 0.00000 0.00000 0.00000 2.30077 0.00000 0.00000 2.30077 0.00000 0.00000 0.00000 -4.60154 0.00000 0.00000 -4.60154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.541 0.000 0.000 -702.541 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.272 0.000 0.000 -15.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400048E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400048E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556710E-02 :DEN : DENSITY INTEGRALS = -5974.763437 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54212 -0.46604 v5,v5c,v5x -1.37076 -0.60356 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523097 -3.5523097 -3.5443296 -3.5443296 -3.5427256 :EIG00006: -3.5409160 -2.9731832 -2.9728156 -2.1773600 -2.1773074 :EIG00011: -2.1767685 -2.1766136 -2.1758998 -2.1758998 -2.1757679 :EIG00016: -2.1757679 -2.1747990 -2.1747615 -0.4962584 -0.3967229 :EIG00021: -0.0044211 0.0915930 0.1378931 0.1378931 0.1729732 :EIG00026: 0.2340470 0.2340470 0.2736242 0.2926953 0.3475016 :EIG00031: 0.3562759 0.3562759 0.3945495 0.4766762 0.5779056 :EIG00036: 0.5779056 0.6147222 0.7289439 0.7628330 0.8250489 :EIG00041: 0.8250489 0.8257800 0.9272161 1.0980868 1.1368488 :EIG00046: 1.1368488 1.1625345 1.2070734 1.2198538 1.2198538 :EIG00051: 1.3343356 1.3741155 1.5010577 1.5085700 1.5085700 :EIG00056: 1.6338678 1.6338678 1.6412093 1.7081255 1.7081255 :EIG00061: 1.7565446 1.7741755 1.8150003 1.9704097 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124224 0.178324 2.00000000 :BAN00025: 25 0.140282 0.206669 2.00000000 :BAN00026: 26 0.181349 0.244923 2.00000000 :BAN00027: 27 0.208295 0.250248 2.00000000 :BAN00028: 28 0.216025 0.296822 2.00000000 :BAN00029: 29 0.222521 0.315571 2.00000000 :BAN00030: 30 0.231426 0.347502 1.95332809 :BAN00031: 31 0.286531 0.365982 1.89423291 :BAN00032: 32 0.286594 0.370019 1.86359751 :BAN00033: 33 0.322170 0.460001 0.17752003 :BAN00034: 34 0.322931 0.484486 0.11132145 :BAN00035: 35 0.402967 0.577906 0.00000000 :BAN00036: 36 0.403002 0.578042 0.00000000 :BAN00037: 37 0.614722 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816264 0.00000000 :BAN00039: 39 0.691208 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.450988 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851801 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.621921 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521815571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445005718 Ry :2S 001: 2S -59.371690481 Ry :2PP001: 2P* -51.073651310 Ry :2P 001: 2P -50.156249820 Ry :3S 001: 3S -6.039838709 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.250 0.000 0.000 551.250 :1S 002: 1S -860.281521315 Ry :2S 002: 2S -108.413577323 Ry :2PP002: 2P* -96.770174396 Ry :2P 002: 2P -94.082884184 Ry :3S 002: 3S -13.170339492 Ry :3PP002: 3P* -9.259288032 Ry :3P 002: 3P -8.890232940 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983477 0.000000 14883.113438 14889.096915 :RTO002: 2 39.161971 0.000000 34991.579146 35030.741117 :RTO003: 3 13.990042 0.000000 0.000000 13.990042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511872 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525580 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510876 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192104 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546353 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521924 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512080 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192820 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001150 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000674 :DIS : CHARGE DISTANCE ( 0.0002695 for atom 1 spin 1) 0.0001506 :BIG check (qbig,qrms,qtot) 0.898D-04 0.123D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000295 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000718 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 183 :INFO : Reduction 0.9261 Expected 0.0652 Next 0.0706 All 0.9189 :INFO : Bounds 0.560D-01 0.200D+00 0.142D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.690 RED 0.926 PRED 0.065 NEXT 0.071 :INFO : DMIXM and Projections 0.560D-01 0.706D-01 :DIRP : |BROYD|= 0.515D-05 |PRATT|= 0.321D-04 ANGLE= 117.8 DEGREES :DIRB : |BROYD|= 0.209D-04 |PRATT|= 0.201D-03 ANGLE= 129.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546360 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521918 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192819 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.291 0.000 0.000 -151.291 partial forces :FOR003: 3.ATOM 15.272 0.000 0.000 -15.272 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 -151.291 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.272 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 -151.291000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.272000000 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 = 0.34251E+00 :EFG001: EFG = 0.46562 *10**21 V / m**2 V20 TOT/SRF= 0.40324 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23281 0.00000 0.00000 -0.23281 0.00000 0.00000 0.00000 -0.23281 0.00000 0.00000 -0.23281 0.00000 0.00000 0.00000 0.46562 0.00000 0.00000 0.46562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60155 *10**21 V / m**2 V20 TOT/SRF= -3.98506 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30078 0.00000 0.00000 2.30078 0.00000 0.00000 0.00000 2.30078 0.00000 0.00000 2.30078 0.00000 0.00000 0.00000 -4.60155 0.00000 0.00000 -4.60155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.550 0.000 0.000 -702.550 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.272 0.000 0.000 -15.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045603E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045603E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556712E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556712E-02 :DEN : DENSITY INTEGRALS = -5974.763424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54212 -0.46604 v5,v5c,v5x -1.37076 -0.60356 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523102 -3.5523102 -3.5443301 -3.5443301 -3.5427265 :EIG00006: -3.5409169 -2.9731831 -2.9728154 -2.1773597 -2.1773072 :EIG00011: -2.1767683 -2.1766134 -2.1758995 -2.1758995 -2.1757677 :EIG00016: -2.1757677 -2.1747987 -2.1747612 -0.4962584 -0.3967228 :EIG00021: -0.0044212 0.0915927 0.1378927 0.1378927 0.1729728 :EIG00026: 0.2340468 0.2340468 0.2736238 0.2926947 0.3475011 :EIG00031: 0.3562755 0.3562755 0.3945491 0.4766762 0.5779055 :EIG00036: 0.5779055 0.6147222 0.7289437 0.7628328 0.8250489 :EIG00041: 0.8250489 0.8257800 0.9272161 1.0980869 1.1368488 :EIG00046: 1.1368488 1.1625345 1.2070735 1.2198539 1.2198539 :EIG00051: 1.3343357 1.3741155 1.5010577 1.5085700 1.5085700 :EIG00056: 1.6338679 1.6338679 1.6412091 1.7081254 1.7081254 :EIG00061: 1.7565446 1.7741754 1.8150002 1.9704097 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124224 0.178324 2.00000000 :BAN00025: 25 0.140282 0.206669 2.00000000 :BAN00026: 26 0.181349 0.244923 2.00000000 :BAN00027: 27 0.208295 0.250248 2.00000000 :BAN00028: 28 0.216024 0.296822 2.00000000 :BAN00029: 29 0.222521 0.315571 2.00000000 :BAN00030: 30 0.231426 0.347502 1.95332791 :BAN00031: 31 0.286531 0.365981 1.89423301 :BAN00032: 32 0.286594 0.370018 1.86359790 :BAN00033: 33 0.322170 0.460001 0.17752015 :BAN00034: 34 0.322930 0.484486 0.11132103 :BAN00035: 35 0.402966 0.577905 0.00000000 :BAN00036: 36 0.403001 0.578041 0.00000000 :BAN00037: 37 0.614722 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816264 0.00000000 :BAN00039: 39 0.691208 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153370 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.450854 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.621924 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521825263 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445006104 Ry :2S 001: 2S -59.371691119 Ry :2PP001: 2P* -51.073651920 Ry :2P 001: 2P -50.156250433 Ry :3S 001: 3S -6.039839360 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.256 0.000 0.000 551.256 :1S 002: 1S -860.281521014 Ry :2S 002: 2S -108.413577028 Ry :2PP002: 2P* -96.770174100 Ry :2P 002: 2P -94.082883888 Ry :3S 002: 3S -13.170339234 Ry :3PP002: 3P* -9.259287776 Ry :3P 002: 3P -8.890232685 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983479 0.000000 14883.113444 14889.096923 :RTO002: 2 39.161967 0.000000 34991.579143 35030.741110 :RTO003: 3 13.990041 0.000000 0.000000 13.990041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511834 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525621 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546360 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521918 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192819 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002733 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001166 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000680 :DIS : CHARGE DISTANCE ( 0.0002733 for atom 1 spin 1) 0.0001526 :BIG check (qbig,qrms,qtot) 0.911D-04 0.124D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000298 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000728 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 184 :INFO : Reduction 1.0114 Expected 0.0706 Next 0.0517 All 1.0126 :INFO : Bounds 0.553D-01 0.200D+00 0.194D+01 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.719 RED 1.011 PRED 0.071 NEXT 0.052 :INFO : DMIXM and Projections 0.553D-01 0.517D-01 :DIRP : |BROYD|= 0.589D-04 |PRATT|= 0.322D-04 ANGLE= 121.1 DEGREES :DIRB : |BROYD|= 0.192D-03 |PRATT|= 0.201D-03 ANGLE= 128.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546447 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521848 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303498 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.294 0.000 0.000 -151.294 partial forces :FOR003: 3.ATOM 15.272 0.000 0.000 -15.272 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 -151.294 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.272 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 -151.294000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.272000000 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 = 0.34251E+00 :EFG001: EFG = 0.46653 *10**21 V / m**2 V20 TOT/SRF= 0.40403 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23326 0.00000 0.00000 -0.23326 0.00000 0.00000 0.00000 -0.23326 0.00000 0.00000 -0.23326 0.00000 0.00000 0.00000 0.46653 0.00000 0.00000 0.46653 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60203 *10**21 V / m**2 V20 TOT/SRF= -3.98548 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30102 0.00000 0.00000 2.30102 0.00000 0.00000 0.00000 2.30102 0.00000 0.00000 2.30102 0.00000 0.00000 0.00000 -4.60203 0.00000 0.00000 -4.60203 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.645 0.000 0.000 -702.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.283 0.000 0.000 -15.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399941E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399941E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556772E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556772E-02 :DEN : DENSITY INTEGRALS = -5974.763719 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54211 -0.46603 v5,v5c,v5x -1.37076 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523115 -3.5523115 -3.5443314 -3.5443314 -3.5427329 :EIG00006: -3.5409233 -2.9731824 -2.9728147 -2.1773545 -2.1773020 :EIG00011: -2.1767630 -2.1766082 -2.1758946 -2.1758946 -2.1757628 :EIG00016: -2.1757628 -2.1747938 -2.1747563 -0.4962576 -0.3967212 :EIG00021: -0.0044217 0.0915918 0.1378909 0.1378909 0.1729716 :EIG00026: 0.2340462 0.2340462 0.2736208 0.2926911 0.3475000 :EIG00031: 0.3562734 0.3562734 0.3945484 0.4766769 0.5779057 :EIG00036: 0.5779057 0.6147230 0.7289436 0.7628325 0.8250490 :EIG00041: 0.8250490 0.8257811 0.9272162 1.0980875 1.1368495 :EIG00046: 1.1368495 1.1625346 1.2070745 1.2198551 1.2198551 :EIG00051: 1.3343372 1.3741170 1.5010577 1.5085704 1.5085704 :EIG00056: 1.6338685 1.6338685 1.6412080 1.7081249 1.7081249 :EIG00061: 1.7565450 1.7741755 1.8150003 1.9704101 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178325 2.00000000 :BAN00025: 25 0.140282 0.206667 2.00000000 :BAN00026: 26 0.181349 0.244922 2.00000000 :BAN00027: 27 0.208295 0.250246 2.00000000 :BAN00028: 28 0.216022 0.296818 2.00000000 :BAN00029: 29 0.222520 0.315568 2.00000000 :BAN00030: 30 0.231425 0.347501 1.95332813 :BAN00031: 31 0.286528 0.365980 1.89422767 :BAN00032: 32 0.286591 0.370017 1.86360046 :BAN00033: 33 0.322166 0.460000 0.17752448 :BAN00034: 34 0.322927 0.484486 0.11131925 :BAN00035: 35 0.402964 0.577906 0.00000000 :BAN00036: 36 0.402999 0.578042 0.00000000 :BAN00037: 37 0.614723 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816265 0.00000000 :BAN00039: 39 0.691208 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.449275 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851786 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622053 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521785876 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444999481 Ry :2S 001: 2S -59.371690132 Ry :2PP001: 2P* -51.073650227 Ry :2P 001: 2P -50.156248805 Ry :3S 001: 3S -6.039842357 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.315 0.000 0.000 551.315 :1S 002: 1S -860.281514470 Ry :2S 002: 2S -108.413570712 Ry :2PP002: 2P* -96.770167743 Ry :2P 002: 2P -94.082877537 Ry :3S 002: 3S -13.170333973 Ry :3PP002: 3P* -9.259282547 Ry :3P 002: 3P -8.890227486 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983500 0.000000 14883.113597 14889.097097 :RTO002: 2 39.161896 0.000000 34991.579164 35030.741061 :RTO003: 3 13.990037 0.000000 0.000000 13.990037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525901 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510723 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192060 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546447 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521848 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002984 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000699 :DIS : CHARGE DISTANCE ( 0.0002984 for atom 1 spin 1) 0.0001666 :BIG check (qbig,qrms,qtot) 0.995D-04 0.136D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000329 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000795 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 185 :INFO : Reduction 1.0983 Expected 0.0517 Next 0.0436 All 1.0932 :INFO : Bounds 0.506D-01 0.200D+00 0.229D+01 0.506D-01 :DIRM : MEMORY 8/8 RESCALE 4.748 RED 1.098 PRED 0.052 NEXT 0.044 :INFO : DMIXM and Projections 0.506D-01 0.436D-01 :DIRP : |BROYD|= 0.376D-04 |PRATT|= 0.327D-04 ANGLE= 129.8 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.201D-03 ANGLE= 130.5 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521800 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192789 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303504 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.330 0.000 0.000 -151.330 partial forces :FOR003: 3.ATOM 15.283 0.000 0.000 -15.283 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.330 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.283 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.330000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.283000000 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 = 0.34251E+00 :EFG001: EFG = 0.46728 *10**21 V / m**2 V20 TOT/SRF= 0.40468 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 0.46728 0.00000 0.00000 0.46728 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60242 *10**21 V / m**2 V20 TOT/SRF= -3.98582 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30121 0.00000 0.00000 2.30121 0.00000 0.00000 0.00000 2.30121 0.00000 0.00000 2.30121 0.00000 0.00000 0.00000 -4.60242 0.00000 0.00000 -4.60242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.716 0.000 0.000 -702.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.289 0.000 0.000 -15.289 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399878E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399878E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556808E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556808E-02 :DEN : DENSITY INTEGRALS = -5974.763844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54212 -0.46603 v5,v5c,v5x -1.37077 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523126 -3.5523126 -3.5443325 -3.5443325 -3.5427379 :EIG00006: -3.5409283 -2.9731816 -2.9728139 -2.1773518 -2.1772992 :EIG00011: -2.1767603 -2.1766054 -2.1758919 -2.1758919 -2.1757601 :EIG00016: -2.1757601 -2.1747912 -2.1747537 -0.4962573 -0.3967205 :EIG00021: -0.0044221 0.0915909 0.1378892 0.1378892 0.1729706 :EIG00026: 0.2340454 0.2340454 0.2736184 0.2926881 0.3474990 :EIG00031: 0.3562715 0.3562715 0.3945476 0.4766774 0.5779055 :EIG00036: 0.5779055 0.6147234 0.7289432 0.7628320 0.8250492 :EIG00041: 0.8250492 0.8257815 0.9272163 1.0980882 1.1368498 :EIG00046: 1.1368498 1.1625347 1.2070751 1.2198557 1.2198557 :EIG00051: 1.3343382 1.3741177 1.5010578 1.5085708 1.5085708 :EIG00056: 1.6338690 1.6338690 1.6412069 1.7081245 1.7081245 :EIG00061: 1.7565452 1.7741753 1.8150004 1.9704106 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178325 2.00000000 :BAN00025: 25 0.140281 0.206665 2.00000000 :BAN00026: 26 0.181349 0.244921 2.00000000 :BAN00027: 27 0.208295 0.250244 2.00000000 :BAN00028: 28 0.216020 0.296815 2.00000000 :BAN00029: 29 0.222518 0.315566 2.00000000 :BAN00030: 30 0.231424 0.347500 1.95332647 :BAN00031: 31 0.286525 0.365978 1.89421667 :BAN00032: 32 0.286588 0.370015 1.86359784 :BAN00033: 33 0.322163 0.459999 0.17752376 :BAN00034: 34 0.322923 0.484486 0.11131582 :BAN00035: 35 0.402962 0.577906 0.00000000 :BAN00036: 36 0.402997 0.578042 0.00000000 :BAN00037: 37 0.614723 0.793148 0.00000000 :BAN00038: 38 0.626979 0.816265 0.00000000 :BAN00039: 39 0.691208 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153419 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.448073 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622113 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521786270 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444995991 Ry :2S 001: 2S -59.371690033 Ry :2PP001: 2P* -51.073649702 Ry :2P 001: 2P -50.156248319 Ry :3S 001: 3S -6.039844762 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.358 0.000 0.000 551.358 :1S 002: 1S -860.281511113 Ry :2S 002: 2S -108.413567451 Ry :2PP002: 2P* -96.770164466 Ry :2P 002: 2P -94.082874261 Ry :3S 002: 3S -13.170331203 Ry :3PP002: 3P* -9.259279793 Ry :3P 002: 3P -8.890224747 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983515 0.000000 14883.113693 14889.097208 :RTO002: 2 39.161859 0.000000 34991.579176 35030.741035 :RTO003: 3 13.990032 0.000000 0.000000 13.990032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511457 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510633 :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= 6.7546510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521800 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192789 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001412 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000721 :DIS : CHARGE DISTANCE ( 0.0003166 for atom 1 spin 1) 0.0001767 :BIG check (qbig,qrms,qtot) 0.106D-03 0.145D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000352 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000844 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 186 :INFO : Reduction 1.0663 Expected 0.0436 Next 0.0411 All 1.0617 :INFO : Bounds 0.477D-01 0.200D+00 0.243D+01 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 4.775 RED 1.066 PRED 0.044 NEXT 0.041 :INFO : DMIXM and Projections 0.477D-01 0.411D-01 :DIRP : |BROYD|= 0.170D-05 |PRATT|= 0.332D-04 ANGLE= 133.4 DEGREES :DIRB : |BROYD|= 0.710D-05 |PRATT|= 0.201D-03 ANGLE= 127.4 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521798 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512155 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192790 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303509 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.358 0.000 0.000 -151.358 partial forces :FOR003: 3.ATOM 15.289 0.000 0.000 -15.289 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.358 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.289 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.358000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.289000000 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 = 0.34251E+00 :EFG001: EFG = 0.46737 *10**21 V / m**2 V20 TOT/SRF= 0.40475 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23368 0.00000 0.00000 -0.23368 0.00000 0.00000 0.00000 -0.23368 0.00000 0.00000 -0.23368 0.00000 0.00000 0.00000 0.46737 0.00000 0.00000 0.46737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60246 *10**21 V / m**2 V20 TOT/SRF= -3.98585 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30123 0.00000 0.00000 2.30123 0.00000 0.00000 0.00000 2.30123 0.00000 0.00000 2.30123 0.00000 0.00000 0.00000 -4.60246 0.00000 0.00000 -4.60246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.722 0.000 0.000 -702.722 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.288 0.000 0.000 -15.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399874E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399874E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045345E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045345E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556809E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556809E-02 :DEN : DENSITY INTEGRALS = -5974.763829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54212 -0.46603 v5,v5c,v5x -1.37077 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523127 -3.5523127 -3.5443327 -3.5443327 -3.5427383 :EIG00006: -3.5409287 -2.9731814 -2.9728138 -2.1773519 -2.1772993 :EIG00011: -2.1767604 -2.1766055 -2.1758920 -2.1758920 -2.1757602 :EIG00016: -2.1757602 -2.1747913 -2.1747538 -0.4962574 -0.3967205 :EIG00021: -0.0044221 0.0915908 0.1378890 0.1378890 0.1729705 :EIG00026: 0.2340453 0.2340453 0.2736181 0.2926878 0.3474989 :EIG00031: 0.3562713 0.3562713 0.3945476 0.4766774 0.5779054 :EIG00036: 0.5779054 0.6147234 0.7289431 0.7628319 0.8250492 :EIG00041: 0.8250492 0.8257814 0.9272163 1.0980884 1.1368498 :EIG00046: 1.1368498 1.1625347 1.2070752 1.2198557 1.2198557 :EIG00051: 1.3343382 1.3741176 1.5010578 1.5085708 1.5085708 :EIG00056: 1.6338691 1.6338691 1.6412068 1.7081245 1.7081245 :EIG00061: 1.7565451 1.7741751 1.8150004 1.9704107 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178325 2.00000000 :BAN00025: 25 0.140281 0.206665 2.00000000 :BAN00026: 26 0.181348 0.244920 2.00000000 :BAN00027: 27 0.208295 0.250244 2.00000000 :BAN00028: 28 0.216019 0.296815 2.00000000 :BAN00029: 29 0.222518 0.315566 2.00000000 :BAN00030: 30 0.231424 0.347500 1.95332696 :BAN00031: 31 0.286525 0.365978 1.89421773 :BAN00032: 32 0.286588 0.370015 1.86359907 :BAN00033: 33 0.322162 0.459999 0.17752498 :BAN00034: 34 0.322923 0.484486 0.11131617 :BAN00035: 35 0.402962 0.577905 0.00000000 :BAN00036: 36 0.402997 0.578041 0.00000000 :BAN00037: 37 0.614723 0.793148 0.00000000 :BAN00038: 38 0.626979 0.816265 0.00000000 :BAN00039: 39 0.691208 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153420 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.447979 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851776 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622106 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129464 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521794078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444996129 Ry :2S 001: 2S -59.371690197 Ry :2PP001: 2P* -51.073649862 Ry :2P 001: 2P -50.156248479 Ry :3S 001: 3S -6.039844987 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.362 0.000 0.000 551.362 :1S 002: 1S -860.281511225 Ry :2S 002: 2S -108.413567559 Ry :2PP002: 2P* -96.770164575 Ry :2P 002: 2P -94.082874370 Ry :3S 002: 3S -13.170331293 Ry :3PP002: 3P* -9.259279882 Ry :3P 002: 3P -8.890224835 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983516 0.000000 14883.113694 14889.097211 :RTO002: 2 39.161861 0.000000 34991.579174 35030.741035 :RTO003: 3 13.990032 0.000000 0.000000 13.990032 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511443 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526121 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510629 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192023 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521798 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512155 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192790 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000726 :DIS : CHARGE DISTANCE ( 0.0003178 for atom 1 spin 1) 0.0001773 :BIG check (qbig,qrms,qtot) 0.106D-03 0.145D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000354 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000847 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.480D+01 :INFO : Number of Memory Steps 8 Skipping 187 :INFO : Reduction 1.0037 Expected 0.0411 Next 0.0375 All 1.0036 :INFO : Bounds 0.475D-01 0.200D+00 0.267D+01 0.475D-01 :DIRM : MEMORY 8/8 RESCALE 4.803 RED 1.004 PRED 0.041 NEXT 0.037 :INFO : DMIXM and Projections 0.475D-01 0.375D-01 :DIRP : |BROYD|= 0.654D-04 |PRATT|= 0.334D-04 ANGLE= 39.1 DEGREES :DIRB : |BROYD|= 0.291D-03 |PRATT|= 0.201D-03 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546359 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521897 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512143 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192781 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303510 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.360 0.000 0.000 -151.360 partial forces :FOR003: 3.ATOM 15.288 0.000 0.000 -15.288 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.360 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.288 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.360000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.288000000 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 = 0.34251E+00 :EFG001: EFG = 0.46437 *10**21 V / m**2 V20 TOT/SRF= 0.40216 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23219 0.00000 0.00000 -0.23219 0.00000 0.00000 0.00000 -0.23219 0.00000 0.00000 -0.23219 0.00000 0.00000 0.00000 0.46437 0.00000 0.00000 0.46437 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60129 *10**21 V / m**2 V20 TOT/SRF= -3.98483 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 -4.60129 0.00000 0.00000 -4.60129 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.518 0.000 0.000 -702.518 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.296 0.000 0.000 -15.296 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045608E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045608E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556747E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556747E-02 :DEN : DENSITY INTEGRALS = -5974.764101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54211 -0.46603 v5,v5c,v5x -1.37076 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523086 -3.5523086 -3.5443285 -3.5443285 -3.5427232 :EIG00006: -3.5409136 -2.9731851 -2.9728174 -2.1773518 -2.1772993 :EIG00011: -2.1767604 -2.1766055 -2.1758924 -2.1758924 -2.1757606 :EIG00016: -2.1757606 -2.1747919 -2.1747544 -0.4962555 -0.3967195 :EIG00021: -0.0044214 0.0915938 0.1378958 0.1378958 0.1729742 :EIG00026: 0.2340498 0.2340498 0.2736257 0.2926980 0.3475024 :EIG00031: 0.3562779 0.3562779 0.3945504 0.4766765 0.5779083 :EIG00036: 0.5779083 0.6147239 0.7289456 0.7628346 0.8250483 :EIG00041: 0.8250483 0.8257833 0.9272165 1.0980847 1.1368498 :EIG00046: 1.1368498 1.1625344 1.2070736 1.2198554 1.2198554 :EIG00051: 1.3343373 1.3741186 1.5010577 1.5085697 1.5085697 :EIG00056: 1.6338679 1.6338679 1.6412114 1.7081263 1.7081263 :EIG00061: 1.7565456 1.7741782 1.8150001 1.9704080 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124225 0.178327 2.00000000 :BAN00025: 25 0.140285 0.206670 2.00000000 :BAN00026: 26 0.181352 0.244926 2.00000000 :BAN00027: 27 0.208298 0.250250 2.00000000 :BAN00028: 28 0.216027 0.296825 2.00000000 :BAN00029: 29 0.222522 0.315573 2.00000000 :BAN00030: 30 0.231426 0.347503 1.95332682 :BAN00031: 31 0.286533 0.365984 1.89423790 :BAN00032: 32 0.286596 0.370021 1.86359628 :BAN00033: 33 0.322172 0.460003 0.17751726 :BAN00034: 34 0.322933 0.484487 0.11132174 :BAN00035: 35 0.402968 0.577908 0.00000000 :BAN00036: 36 0.403003 0.578044 0.00000000 :BAN00037: 37 0.614724 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816266 0.00000000 :BAN00039: 39 0.691209 0.862974 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153366 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.451401 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851793 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622239 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619214 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521597948 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444994734 Ry :2S 001: 2S -59.371685725 Ry :2PP001: 2P* -51.073645785 Ry :2P 001: 2P -50.156244365 Ry :3S 001: 3S -6.039837220 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.243 0.000 0.000 551.243 :1S 002: 1S -860.281511860 Ry :2S 002: 2S -108.413568096 Ry :2PP002: 2P* -96.770165127 Ry :2P 002: 2P -94.082874920 Ry :3S 002: 3S -13.170331556 Ry :3PP002: 3P* -9.259280148 Ry :3P 002: 3P -8.890225097 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983473 0.000000 14883.113610 14889.097083 :RTO002: 2 39.161857 0.000000 34991.579238 35030.741096 :RTO003: 3 13.990049 0.000000 0.000000 13.990049 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511951 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510800 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192144 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546359 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521897 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512143 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192781 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002723 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001241 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000604 :DIS : CHARGE DISTANCE ( 0.0002723 for atom 1 spin 1) 0.0001523 :BIG check (qbig,qrms,qtot) 0.908D-04 0.125D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000300 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000726 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 188 :INFO : Reduction 0.8522 Expected 0.0375 Next 0.0400 All 0.8569 :INFO : Bounds 0.554D-01 0.200D+00 0.250D+01 0.554D-01 :DIRM : MEMORY 8/8 RESCALE 4.834 RED 0.852 PRED 0.037 NEXT 0.040 :INFO : DMIXM and Projections 0.554D-01 0.400D-01 :DIRP : |BROYD|= 0.323D-04 |PRATT|= 0.332D-04 ANGLE= 40.7 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.201D-03 ANGLE= 49.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546288 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521947 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512132 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303497 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.275 0.000 0.000 -151.275 partial forces :FOR003: 3.ATOM 15.296 0.000 0.000 -15.296 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 -151.275 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.296 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 -151.275000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.296000000 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 = 0.34252E+00 :EFG001: EFG = 0.46267 *10**21 V / m**2 V20 TOT/SRF= 0.40068 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23133 0.00000 0.00000 -0.23133 0.00000 0.00000 0.00000 -0.23133 0.00000 0.00000 -0.23133 0.00000 0.00000 0.00000 0.46267 0.00000 0.00000 0.46267 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60073 *10**21 V / m**2 V20 TOT/SRF= -3.98435 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30036 0.00000 0.00000 2.30036 0.00000 0.00000 0.00000 2.30036 0.00000 0.00000 2.30036 0.00000 0.00000 0.00000 -4.60073 0.00000 0.00000 -4.60073 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.423 0.000 0.000 -702.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.302 0.000 0.000 -15.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400166E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400166E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045729E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045729E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556705E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556705E-02 :DEN : DENSITY INTEGRALS = -5974.764216 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37076 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523065 -3.5523065 -3.5443264 -3.5443264 -3.5427155 :EIG00006: -3.5409059 -2.9731865 -2.9728189 -2.1773522 -2.1772997 :EIG00011: -2.1767608 -2.1766059 -2.1758930 -2.1758930 -2.1757612 :EIG00016: -2.1757612 -2.1747926 -2.1747551 -0.4962546 -0.3967191 :EIG00021: -0.0044210 0.0915953 0.1378993 0.1378993 0.1729760 :EIG00026: 0.2340521 0.2340521 0.2736297 0.2927033 0.3475041 :EIG00031: 0.3562813 0.3562813 0.3945518 0.4766760 0.5779098 :EIG00036: 0.5779098 0.6147242 0.7289468 0.7628361 0.8250478 :EIG00041: 0.8250478 0.8257844 0.9272166 1.0980829 1.1368499 :EIG00046: 1.1368499 1.1625344 1.2070727 1.2198553 1.2198553 :EIG00051: 1.3343369 1.3741191 1.5010576 1.5085691 1.5085691 :EIG00056: 1.6338674 1.6338674 1.6412137 1.7081273 1.7081273 :EIG00061: 1.7565459 1.7741798 1.8150000 1.9704067 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124227 0.178328 2.00000000 :BAN00025: 25 0.140287 0.206672 2.00000000 :BAN00026: 26 0.181354 0.244929 2.00000000 :BAN00027: 27 0.208299 0.250252 2.00000000 :BAN00028: 28 0.216030 0.296830 2.00000000 :BAN00029: 29 0.222524 0.315577 2.00000000 :BAN00030: 30 0.231428 0.347505 1.95332593 :BAN00031: 31 0.286537 0.365987 1.89424582 :BAN00032: 32 0.286600 0.370024 1.86359306 :BAN00033: 33 0.322177 0.460004 0.17751143 :BAN00034: 34 0.322938 0.484487 0.11132376 :BAN00035: 35 0.402971 0.577910 0.00000000 :BAN00036: 36 0.403006 0.578046 0.00000000 :BAN00037: 37 0.614724 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816267 0.00000000 :BAN00039: 39 0.691210 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153338 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2216 0.0303 2.1454 4.3358 0.0000 1.3398 1.2495 1.2229 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.453154 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851802 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622318 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619220 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521505397 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444993455 Ry :2S 001: 2S -59.371683208 Ry :2PP001: 2P* -51.073643426 Ry :2P 001: 2P -50.156241991 Ry :3S 001: 3S -6.039833233 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.186 0.000 0.000 551.186 :1S 002: 1S -860.281513137 Ry :2S 002: 2S -108.413569176 Ry :2PP002: 2P* -96.770166242 Ry :2P 002: 2P -94.082876031 Ry :3S 002: 3S -13.170332117 Ry :3PP002: 3P* -9.259280707 Ry :3P 002: 3P -8.890225647 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983452 0.000000 14883.113596 14889.097048 :RTO002: 2 39.161860 0.000000 34991.579301 35030.741161 :RTO003: 3 13.990055 0.000000 0.000000 13.990055 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512207 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525299 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510890 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192203 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546288 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521947 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512132 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001145 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000545 :DIS : CHARGE DISTANCE ( 0.0002488 for atom 1 spin 1) 0.0001393 :BIG check (qbig,qrms,qtot) 0.829D-04 0.114D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000273 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000664 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 189 :INFO : Reduction 0.9124 Expected 0.0400 Next 0.0282 All 0.9143 :INFO : Bounds 0.606D-01 0.200D+00 0.354D+01 0.606D-01 :DIRM : MEMORY 8/8 RESCALE 4.867 RED 0.912 PRED 0.040 NEXT 0.028 :INFO : DMIXM and Projections 0.606D-01 0.282D-01 :DIRP : |BROYD|= 0.584D-04 |PRATT|= 0.333D-04 ANGLE= 44.6 DEGREES :DIRB : |BROYD|= 0.279D-03 |PRATT|= 0.201D-03 ANGLE= 49.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546181 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522046 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512089 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303492 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.237 0.000 0.000 -151.237 partial forces :FOR003: 3.ATOM 15.302 0.000 0.000 -15.302 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 -151.237 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.302 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 -151.237000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.302000000 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 = 0.34252E+00 :EFG001: EFG = 0.45900 *10**21 V / m**2 V20 TOT/SRF= 0.39751 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22950 0.00000 0.00000 -0.22950 0.00000 0.00000 0.00000 -0.22950 0.00000 0.00000 -0.22950 0.00000 0.00000 0.00000 0.45900 0.00000 0.00000 0.45900 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59980 *10**21 V / m**2 V20 TOT/SRF= -3.98354 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29990 0.00000 0.00000 2.29990 0.00000 0.00000 0.00000 2.29990 0.00000 0.00000 2.29990 0.00000 0.00000 0.00000 -4.59980 0.00000 0.00000 -4.59980 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.278 0.000 0.000 -702.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045905E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045905E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556586E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556586E-02 :DEN : DENSITY INTEGRALS = -5974.764300 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46603 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523022 -3.5523022 -3.5443221 -3.5443221 -3.5427008 :EIG00006: -3.5408912 -2.9731879 -2.9728203 -2.1773551 -2.1773026 :EIG00011: -2.1767637 -2.1766088 -2.1758964 -2.1758964 -2.1757646 :EIG00016: -2.1757646 -2.1747961 -2.1747587 -0.4962536 -0.3967190 :EIG00021: -0.0044205 0.0915978 0.1379056 0.1379056 0.1729794 :EIG00026: 0.2340560 0.2340560 0.2736372 0.2927132 0.3475075 :EIG00031: 0.3562875 0.3562875 0.3945548 0.4766750 0.5779124 :EIG00036: 0.5779124 0.6147245 0.7289489 0.7628389 0.8250470 :EIG00041: 0.8250470 0.8257863 0.9272169 1.0980801 1.1368501 :EIG00046: 1.1368501 1.1625349 1.2070712 1.2198551 1.2198551 :EIG00051: 1.3343360 1.3741196 1.5010572 1.5085680 1.5085680 :EIG00056: 1.6338666 1.6338666 1.6412175 1.7081292 1.7081292 :EIG00061: 1.7565466 1.7741827 1.8149999 1.9704046 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124229 0.178329 2.00000000 :BAN00025: 25 0.140291 0.206677 2.00000000 :BAN00026: 26 0.181356 0.244934 2.00000000 :BAN00027: 27 0.208301 0.250258 2.00000000 :BAN00028: 28 0.216037 0.296840 2.00000000 :BAN00029: 29 0.222527 0.315584 2.00000000 :BAN00030: 30 0.231429 0.347508 1.95332455 :BAN00031: 31 0.286545 0.365993 1.89425985 :BAN00032: 32 0.286607 0.370030 1.86358724 :BAN00033: 33 0.322187 0.460008 0.17750053 :BAN00034: 34 0.322948 0.484488 0.11132783 :BAN00035: 35 0.402977 0.577912 0.00000000 :BAN00036: 36 0.403012 0.578048 0.00000000 :BAN00037: 37 0.614724 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816268 0.00000000 :BAN00039: 39 0.691212 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153284 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2216 0.0303 2.1454 4.3358 0.0000 1.3397 1.2495 1.2229 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.456391 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851822 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622470 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129470 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521372837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444989674 Ry :2S 001: 2S -59.371677661 Ry :2PP001: 2P* -51.073638098 Ry :2P 001: 2P -50.156236643 Ry :3S 001: 3S -6.039825439 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.098 0.000 0.000 551.098 :1S 002: 1S -860.281519539 Ry :2S 002: 2S -108.413574748 Ry :2PP002: 2P* -96.770171969 Ry :2P 002: 2P -94.082881737 Ry :3S 002: 3S -13.170335491 Ry :3PP002: 3P* -9.259284065 Ry :3P 002: 3P -8.890228963 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983413 0.000000 14883.113667 14889.097080 :RTO002: 2 39.161896 0.000000 34991.579512 35030.741408 :RTO003: 3 13.990060 0.000000 0.000000 13.990060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524761 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511086 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192305 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546181 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522046 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512089 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002016 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000924 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000445 :DIS : CHARGE DISTANCE ( 0.0002016 for atom 1 spin 1) 0.0001128 :BIG check (qbig,qrms,qtot) 0.672D-04 0.923D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000224 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000543 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.537D+01 :INFO : Number of Memory Steps 8 Skipping 190 :INFO : Reduction 0.8193 Expected 0.0282 Next 0.0957 All 0.8177 :INFO : Bounds 0.741D-01 0.200D+00 0.105D+01 0.741D-01 :DIRM : MEMORY 8/8 RESCALE 5.374 RED 0.819 PRED 0.028 NEXT 0.096 :INFO : DMIXM and Projections 0.741D-01 0.957D-01 :DIRP : |BROYD|= 0.309D-03 |PRATT|= 0.370D-04 ANGLE= 39.9 DEGREES :DIRB : |BROYD|= 0.129D-02 |PRATT|= 0.202D-03 ANGLE= 47.9 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545597 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511960 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192764 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303481 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.180 0.000 0.000 -151.180 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34254E+00 :EFG001: EFG = 0.44559 *10**21 V / m**2 V20 TOT/SRF= 0.38589 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22280 0.00000 0.00000 -0.22280 0.00000 0.00000 0.00000 -0.22280 0.00000 0.00000 -0.22280 0.00000 0.00000 0.00000 0.44559 0.00000 0.00000 0.44559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59513 *10**21 V / m**2 V20 TOT/SRF= -3.97950 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29757 0.00000 0.00000 2.29757 0.00000 0.00000 0.00000 2.29757 0.00000 0.00000 2.29757 0.00000 0.00000 0.00000 -4.59513 0.00000 0.00000 -4.59513 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.531 0.000 0.000 -701.531 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401321E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401321E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046934E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046934E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556253E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556253E-02 :DEN : DENSITY INTEGRALS = -5974.764957 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522848 -3.5522848 -3.5443047 -3.5443047 -3.5426368 :EIG00006: -3.5408271 -2.9731989 -2.9728312 -2.1773625 -2.1773100 :EIG00011: -2.1767711 -2.1766162 -2.1759053 -2.1759053 -2.1757735 :EIG00016: -2.1757735 -2.1748057 -2.1747682 -0.4962482 -0.3967175 :EIG00021: -0.0044173 0.0916093 0.1379331 0.1379331 0.1729940 :EIG00026: 0.2340733 0.2340733 0.2736694 0.2927560 0.3475215 :EIG00031: 0.3563148 0.3563148 0.3945664 0.4766710 0.5779233 :EIG00036: 0.5779233 0.6147257 0.7289580 0.7628501 0.8250435 :EIG00041: 0.8250435 0.8257932 0.9272179 1.0980667 1.1368500 :EIG00046: 1.1368500 1.1625350 1.2070645 1.2198532 1.2198532 :EIG00051: 1.3343315 1.3741218 1.5010565 1.5085635 1.5085635 :EIG00056: 1.6338623 1.6338623 1.6412354 1.7081369 1.7081369 :EIG00061: 1.7565487 1.7741944 1.8149993 1.9703948 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178334 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244956 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216067 0.296883 2.00000000 :BAN00029: 29 0.222543 0.315613 2.00000000 :BAN00030: 30 0.231437 0.347522 1.95331772 :BAN00031: 31 0.286579 0.366019 1.89432442 :BAN00032: 32 0.286638 0.370056 1.86356098 :BAN00033: 33 0.322229 0.460022 0.17745242 :BAN00034: 34 0.322989 0.484491 0.11134446 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403036 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816273 0.00000000 :BAN00039: 39 0.691219 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153050 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2496 1.2230 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.470966 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622919 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520707019 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458455006 = 26.1216930879 sum_i Sigma_oo(i)*n(i)/2= 81.5908258938 *n/2= 81.5919321786 :EORB -0.68296220463 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444983817 Ry :2S 001: 2S -59.371658374 Ry :2PP001: 2P* -51.073620517 Ry :2P 001: 2P -50.156218905 Ry :3S 001: 3S -6.039792496 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.652 0.000 0.000 550.652 :1S 002: 1S -860.281533688 Ry :2S 002: 2S -108.413587467 Ry :2PP002: 2P* -96.770184940 Ry :2P 002: 2P -94.082894675 Ry :3S 002: 3S -13.170344278 Ry :3PP002: 3P* -9.259292816 Ry :3P 002: 3P -8.890237636 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983237 0.000000 14883.113522 14889.096759 :RTO002: 2 39.161991 0.000000 34991.579946 35030.741937 :RTO003: 3 13.990110 0.000000 0.000000 13.990110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545597 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511960 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192764 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000182 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000119 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000018 :DIS : CHARGE DISTANCE ( 0.0000182 for atom 1 spin 1) 0.0000106 :BIG check (qbig,qrms,qtot) 0.608D-05 0.892D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000048 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000042 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.490D+01 :INFO : Number of Memory Steps 8 Skipping 191 :INFO : Reduction 0.1615 Expected 0.0957 Next 0.9679 All 0.0840 :INFO : Bounds 0.148D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.903 RED 0.162 PRED 0.096 NEXT 0.968 :INFO : DMIXM and Projections 0.103D+00 0.968D+00 :DIRP : |BROYD|= 0.115D-04 |PRATT|= 0.101D-04 ANGLE= 22.0 DEGREES :DIRB : |BROYD|= 0.339D-04 |PRATT|= 0.235D-04 ANGLE= 31.6 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522474 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303430 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.879 0.000 0.000 -150.879 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -150.879 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -150.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34254E+00 :EFG001: EFG = 0.44577 *10**21 V / m**2 V20 TOT/SRF= 0.38605 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22288 0.00000 0.00000 -0.22288 0.00000 0.00000 0.00000 -0.22288 0.00000 0.00000 -0.22288 0.00000 0.00000 0.00000 0.44577 0.00000 0.00000 0.44577 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59491 *10**21 V / m**2 V20 TOT/SRF= -3.97931 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29746 0.00000 0.00000 2.29746 0.00000 0.00000 0.00000 2.29746 0.00000 0.00000 2.29746 0.00000 0.00000 0.00000 -4.59491 0.00000 0.00000 -4.59491 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.577 0.000 0.000 -701.577 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.339 0.000 0.000 -15.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046963E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046963E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556291E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556291E-02 :DEN : DENSITY INTEGRALS = -5974.764977 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522853 -3.5522853 -3.5443052 -3.5443052 -3.5426365 :EIG00006: -3.5408268 -2.9731982 -2.9728306 -2.1773624 -2.1773099 :EIG00011: -2.1767710 -2.1766161 -2.1759052 -2.1759052 -2.1757734 :EIG00016: -2.1757734 -2.1748056 -2.1747681 -0.4962485 -0.3967178 :EIG00021: -0.0044172 0.0916090 0.1379329 0.1379329 0.1729934 :EIG00026: 0.2340731 0.2340731 0.2736695 0.2927559 0.3475209 :EIG00031: 0.3563147 0.3563147 0.3945658 0.4766711 0.5779232 :EIG00036: 0.5779232 0.6147256 0.7289577 0.7628502 0.8250437 :EIG00041: 0.8250437 0.8257931 0.9272180 1.0980671 1.1368501 :EIG00046: 1.1368501 1.1625351 1.2070646 1.2198532 1.2198532 :EIG00051: 1.3343314 1.3741216 1.5010567 1.5085637 1.5085637 :EIG00056: 1.6338624 1.6338624 1.6412352 1.7081369 1.7081369 :EIG00061: 1.7565488 1.7741944 1.8149993 1.9703952 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178334 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244956 2.00000000 :BAN00027: 27 0.208311 0.250281 2.00000000 :BAN00028: 28 0.216067 0.296882 2.00000000 :BAN00029: 29 0.222543 0.315613 2.00000000 :BAN00030: 30 0.231437 0.347522 1.95331702 :BAN00031: 31 0.286579 0.366019 1.89432718 :BAN00032: 32 0.286637 0.370056 1.86356127 :BAN00033: 33 0.322229 0.460022 0.17745059 :BAN00034: 34 0.322989 0.484491 0.11134393 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403036 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816273 0.00000000 :BAN00039: 39 0.691219 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153202 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468760 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627895 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521063460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444983579 Ry :2S 001: 2S -59.371658563 Ry :2PP001: 2P* -51.073620667 Ry :2P 001: 2P -50.156219058 Ry :3S 001: 3S -6.039792705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.677 0.000 0.000 550.677 :1S 002: 1S -860.281532366 Ry :2S 002: 2S -108.413586393 Ry :2PP002: 2P* -96.770183812 Ry :2P 002: 2P -94.082893554 Ry :3S 002: 3S -13.170344131 Ry :3PP002: 3P* -9.259292674 Ry :3P 002: 3P -8.890237511 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983229 0.000000 14883.113593 14889.096822 :RTO002: 2 39.161004 0.000000 34991.579903 35030.740908 :RTO003: 3 13.990090 0.000000 0.000000 13.990090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513832 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523945 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511137 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192497 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522474 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001038 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000733 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000232 :DIS : CHARGE DISTANCE ( 0.0001038 for atom 1 spin 1) 0.0000668 :BIG check (qbig,qrms,qtot) 0.346D-04 0.527D-04 0.668D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000302 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000463 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.478D+01 :INFO : Number of Memory Steps 8 Skipping 192 :INFO : Reduction 9.0123 Expected 0.9679 Next 0.0926 All 10.4062 :INFO : Bounds 0.517D-01 0.200D+00 0.108D+01 0.517D-01 :DIRM : MEMORY 8/8 RESCALE 4.775 RED 9.012 PRED 0.968 NEXT 0.093 :INFO : DMIXM and Projections 0.517D-01 0.926D-01 :DIRP : |BROYD|= 0.574D-05 |PRATT|= 0.309D-04 ANGLE= 63.7 DEGREES :DIRB : |BROYD|= 0.146D-04 |PRATT|= 0.122D-03 ANGLE= 64.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545600 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522481 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511953 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192765 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.900 0.000 0.000 -150.900 partial forces :FOR003: 3.ATOM 15.339 0.000 0.000 -15.339 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 -150.900 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.339 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 -150.900000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.339000000 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 = 0.34254E+00 :EFG001: EFG = 0.44559 *10**21 V / m**2 V20 TOT/SRF= 0.38589 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22280 0.00000 0.00000 -0.22280 0.00000 0.00000 0.00000 -0.22280 0.00000 0.00000 -0.22280 0.00000 0.00000 0.00000 0.44559 0.00000 0.00000 0.44559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59497 *10**21 V / m**2 V20 TOT/SRF= -3.97936 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29748 0.00000 0.00000 2.29748 0.00000 0.00000 0.00000 2.29748 0.00000 0.00000 2.29748 0.00000 0.00000 0.00000 -4.59497 0.00000 0.00000 -4.59497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.548 0.000 0.000 -701.548 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.339 0.000 0.000 -15.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401314E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401314E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046964E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046964E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556272E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556272E-02 :DEN : DENSITY INTEGRALS = -5974.764965 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522849 -3.5522849 -3.5443048 -3.5443048 -3.5426360 :EIG00006: -3.5408263 -2.9731987 -2.9728310 -2.1773627 -2.1773102 :EIG00011: -2.1767713 -2.1766164 -2.1759054 -2.1759054 -2.1757736 :EIG00016: -2.1757736 -2.1748059 -2.1747684 -0.4962484 -0.3967178 :EIG00021: -0.0044172 0.0916093 0.1379333 0.1379333 0.1729938 :EIG00026: 0.2340733 0.2340733 0.2736698 0.2927564 0.3475213 :EIG00031: 0.3563150 0.3563150 0.3945662 0.4766710 0.5779233 :EIG00036: 0.5779233 0.6147256 0.7289580 0.7628502 0.8250436 :EIG00041: 0.8250436 0.8257931 0.9272180 1.0980668 1.1368500 :EIG00046: 1.1368500 1.1625351 1.2070645 1.2198532 1.2198532 :EIG00051: 1.3343314 1.3741216 1.5010566 1.5085636 1.5085636 :EIG00056: 1.6338623 1.6338623 1.6412355 1.7081370 1.7081370 :EIG00061: 1.7565487 1.7741945 1.8149993 1.9703949 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178334 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244956 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216067 0.296883 2.00000000 :BAN00029: 29 0.222543 0.315614 2.00000000 :BAN00030: 30 0.231437 0.347522 1.95331730 :BAN00031: 31 0.286580 0.366019 1.89432656 :BAN00032: 32 0.286638 0.370056 1.86356084 :BAN00033: 33 0.322229 0.460022 0.17745094 :BAN00034: 34 0.322990 0.484491 0.11134436 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403037 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816273 0.00000000 :BAN00039: 39 0.691219 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153199 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468819 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627904 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521057814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444983909 Ry :2S 001: 2S -59.371658369 Ry :2PP001: 2P* -51.073620532 Ry :2P 001: 2P -50.156218918 Ry :3S 001: 3S -6.039792252 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.660 0.000 0.000 550.660 :1S 002: 1S -860.281533193 Ry :2S 002: 2S -108.413587110 Ry :2PP002: 2P* -96.770184553 Ry :2P 002: 2P -94.082894291 Ry :3S 002: 3S -13.170344422 Ry :3PP002: 3P* -9.259292962 Ry :3P 002: 3P -8.890237790 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983227 0.000000 14883.113551 14889.096778 :RTO002: 2 39.161003 0.000000 34991.579921 35030.740924 :RTO003: 3 13.990092 0.000000 0.000000 13.990092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513864 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523912 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545600 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522481 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511953 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192765 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001012 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000729 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000225 :DIS : CHARGE DISTANCE ( 0.0001012 for atom 1 spin 1) 0.0000655 :BIG check (qbig,qrms,qtot) 0.337D-04 0.517D-04 0.655D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000301 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000460 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 193 :INFO : Reduction 0.9934 Expected 0.0926 Next 0.0511 All 0.9930 :INFO : Bounds 0.520D-01 0.200D+00 0.196D+01 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.656 RED 0.993 PRED 0.093 NEXT 0.051 :INFO : DMIXM and Projections 0.520D-01 0.511D-01 :DIRP : |BROYD|= 0.386D-04 |PRATT|= 0.301D-04 ANGLE= 112.9 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.122D-03 ANGLE= 91.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522460 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511927 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.888 0.000 0.000 -150.888 partial forces :FOR003: 3.ATOM 15.339 0.000 0.000 -15.339 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 -150.888 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.339 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 -150.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.339000000 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 = 0.34254E+00 :EFG001: EFG = 0.44592 *10**21 V / m**2 V20 TOT/SRF= 0.38618 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22296 0.00000 0.00000 -0.22296 0.00000 0.00000 0.00000 -0.22296 0.00000 0.00000 -0.22296 0.00000 0.00000 0.00000 0.44592 0.00000 0.00000 0.44592 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59409 *10**21 V / m**2 V20 TOT/SRF= -3.97860 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29705 0.00000 0.00000 2.29705 0.00000 0.00000 0.00000 2.29705 0.00000 0.00000 2.29705 0.00000 0.00000 0.00000 -4.59409 0.00000 0.00000 -4.59409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.736 0.000 0.000 -701.736 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.338 0.000 0.000 -15.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401185E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401185E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047037E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047037E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556401E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556401E-02 :DEN : DENSITY INTEGRALS = -5974.765101 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522861 -3.5522861 -3.5443060 -3.5443060 -3.5426347 :EIG00006: -3.5408250 -2.9731960 -2.9728284 -2.1773619 -2.1773094 :EIG00011: -2.1767705 -2.1766156 -2.1759047 -2.1759047 -2.1757729 :EIG00016: -2.1757729 -2.1748050 -2.1747676 -0.4962492 -0.3967184 :EIG00021: -0.0044166 0.0916084 0.1379328 0.1379328 0.1729922 :EIG00026: 0.2340727 0.2340727 0.2736705 0.2927566 0.3475198 :EIG00031: 0.3563149 0.3563149 0.3945645 0.4766715 0.5779233 :EIG00036: 0.5779233 0.6147256 0.7289572 0.7628507 0.8250441 :EIG00041: 0.8250441 0.8257932 0.9272185 1.0980684 1.1368503 :EIG00046: 1.1368503 1.1625356 1.2070652 1.2198534 1.2198534 :EIG00051: 1.3343315 1.3741212 1.5010571 1.5085641 1.5085641 :EIG00056: 1.6338629 1.6338629 1.6412350 1.7081372 1.7081372 :EIG00061: 1.7565493 1.7741946 1.8149993 1.9703962 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216067 0.296883 2.00000000 :BAN00029: 29 0.222542 0.315614 2.00000000 :BAN00030: 30 0.231437 0.347521 1.95331499 :BAN00031: 31 0.286579 0.366019 1.89433543 :BAN00032: 32 0.286637 0.370056 1.86356193 :BAN00033: 33 0.322229 0.460022 0.17744489 :BAN00034: 34 0.322989 0.484491 0.11134276 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403036 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153203 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469540 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627855 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521049535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444979713 Ry :2S 001: 2S -59.371657508 Ry :2PP001: 2P* -51.073619305 Ry :2P 001: 2P -50.156217726 Ry :3S 001: 3S -6.039792576 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.762 0.000 0.000 550.762 :1S 002: 1S -860.281528802 Ry :2S 002: 2S -108.413583367 Ry :2PP002: 2P* -96.770180663 Ry :2P 002: 2P -94.082890420 Ry :3S 002: 3S -13.170343525 Ry :3PP002: 3P* -9.259292084 Ry :3P 002: 3P -8.890236967 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983232 0.000000 14883.113915 14889.097147 :RTO002: 2 39.161030 0.000000 34991.579832 35030.740863 :RTO003: 3 13.990078 0.000000 0.000000 13.990078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513807 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511155 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522460 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511927 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001051 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000682 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000247 :DIS : CHARGE DISTANCE ( 0.0001051 for atom 1 spin 1) 0.0000660 :BIG check (qbig,qrms,qtot) 0.350D-04 0.521D-04 0.660D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000307 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000460 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 194 :INFO : Reduction 1.0110 Expected 0.0511 Next 0.0351 All 1.0018 :INFO : Bounds 0.519D-01 0.200D+00 0.285D+01 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.541 RED 1.011 PRED 0.051 NEXT 0.035 :INFO : DMIXM and Projections 0.519D-01 0.351D-01 :DIRP : |BROYD|= 0.185D-04 |PRATT|= 0.300D-04 ANGLE= 133.0 DEGREES :DIRB : |BROYD|= 0.566D-04 |PRATT|= 0.122D-03 ANGLE= 135.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545733 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522446 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511922 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.974 0.000 0.000 -150.974 partial forces :FOR003: 3.ATOM 15.338 0.000 0.000 -15.338 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 -150.974 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.338 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 -150.974000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.338000000 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 = 0.34254E+00 :EFG001: EFG = 0.44650 *10**21 V / m**2 V20 TOT/SRF= 0.38668 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22325 0.00000 0.00000 -0.22325 0.00000 0.00000 0.00000 -0.22325 0.00000 0.00000 -0.22325 0.00000 0.00000 0.00000 0.44650 0.00000 0.00000 0.44650 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59392 *10**21 V / m**2 V20 TOT/SRF= -3.97845 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29696 0.00000 0.00000 2.29696 0.00000 0.00000 0.00000 2.29696 0.00000 0.00000 2.29696 0.00000 0.00000 0.00000 -4.59392 0.00000 0.00000 -4.59392 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.797 0.000 0.000 -701.797 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.337 0.000 0.000 -15.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047026E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047026E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556455E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556455E-02 :DEN : DENSITY INTEGRALS = -5974.765151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522857 -3.5522857 -3.5443056 -3.5443056 -3.5426353 :EIG00006: -3.5408256 -2.9731954 -2.9728278 -2.1773618 -2.1773093 :EIG00011: -2.1767704 -2.1766155 -2.1759045 -2.1759045 -2.1757727 :EIG00016: -2.1757727 -2.1748049 -2.1747674 -0.4962494 -0.3967186 :EIG00021: -0.0044164 0.0916085 0.1379324 0.1379324 0.1729924 :EIG00026: 0.2340725 0.2340725 0.2736703 0.2927562 0.3475201 :EIG00031: 0.3563147 0.3563147 0.3945649 0.4766718 0.5779233 :EIG00036: 0.5779233 0.6147256 0.7289572 0.7628507 0.8250444 :EIG00041: 0.8250444 0.8257931 0.9272187 1.0980690 1.1368504 :EIG00046: 1.1368504 1.1625358 1.2070655 1.2198536 1.2198536 :EIG00051: 1.3343316 1.3741210 1.5010573 1.5085644 1.5085644 :EIG00056: 1.6338632 1.6338632 1.6412348 1.7081372 1.7081372 :EIG00061: 1.7565494 1.7741944 1.8149996 1.9703967 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140305 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216067 0.296883 2.00000000 :BAN00029: 29 0.222542 0.315614 2.00000000 :BAN00030: 30 0.231437 0.347521 1.95331551 :BAN00031: 31 0.286579 0.366019 1.89433269 :BAN00032: 32 0.286637 0.370056 1.86356242 :BAN00033: 33 0.322229 0.460022 0.17744656 :BAN00034: 34 0.322989 0.484491 0.11134283 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403037 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153205 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469228 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627830 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521046632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444977130 Ry :2S 001: 2S -59.371656421 Ry :2PP001: 2P* -51.073618043 Ry :2P 001: 2P -50.156216481 Ry :3S 001: 3S -6.039792498 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.795 0.000 0.000 550.795 :1S 002: 1S -860.281528010 Ry :2S 002: 2S -108.413582657 Ry :2PP002: 2P* -96.770179932 Ry :2P 002: 2P -94.082889692 Ry :3S 002: 3S -13.170343361 Ry :3PP002: 3P* -9.259291924 Ry :3P 002: 3P -8.890236817 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983235 0.000000 14883.114042 14889.097277 :RTO002: 2 39.161038 0.000000 34991.579810 35030.740848 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513789 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523970 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545733 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522446 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511922 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001075 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000254 :DIS : CHARGE DISTANCE ( 0.0001075 for atom 1 spin 1) 0.0000667 :BIG check (qbig,qrms,qtot) 0.358D-04 0.528D-04 0.667D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000314 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000470 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 195 :INFO : Reduction 1.0214 Expected 0.0351 Next 0.0283 All 1.0208 :INFO : Bounds 0.509D-01 0.200D+00 0.354D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.435 RED 1.021 PRED 0.035 NEXT 0.028 :INFO : DMIXM and Projections 0.509D-01 0.283D-01 :DIRP : |BROYD|= 0.141D-04 |PRATT|= 0.293D-04 ANGLE= 139.7 DEGREES :DIRB : |BROYD|= 0.466D-04 |PRATT|= 0.121D-03 ANGLE= 145.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545756 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522434 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511925 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304336 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.002 0.000 0.000 -151.002 partial forces :FOR003: 3.ATOM 15.337 0.000 0.000 -15.337 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 -151.002 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.337 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 -151.002000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.337000000 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 = 0.34254E+00 :EFG001: EFG = 0.44698 *10**21 V / m**2 V20 TOT/SRF= 0.38709 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22349 0.00000 0.00000 -0.22349 0.00000 0.00000 0.00000 -0.22349 0.00000 0.00000 -0.22349 0.00000 0.00000 0.00000 0.44698 0.00000 0.00000 0.44698 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59379 *10**21 V / m**2 V20 TOT/SRF= -3.97834 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29690 0.00000 0.00000 2.29690 0.00000 0.00000 0.00000 2.29690 0.00000 0.00000 2.29690 0.00000 0.00000 0.00000 -4.59379 0.00000 0.00000 -4.59379 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.824 0.000 0.000 -701.824 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.337 0.000 0.000 -15.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401039E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401039E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047020E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047020E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556497E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556497E-02 :DEN : DENSITY INTEGRALS = -5974.765212 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522853 -3.5522853 -3.5443052 -3.5443052 -3.5426358 :EIG00006: -3.5408261 -2.9731955 -2.9728278 -2.1773613 -2.1773088 :EIG00011: -2.1767699 -2.1766150 -2.1759040 -2.1759040 -2.1757722 :EIG00016: -2.1757722 -2.1748043 -2.1747668 -0.4962493 -0.3967185 :EIG00021: -0.0044163 0.0916087 0.1379323 0.1379323 0.1729927 :EIG00026: 0.2340724 0.2340724 0.2736701 0.2927560 0.3475205 :EIG00031: 0.3563146 0.3563146 0.3945653 0.4766720 0.5779233 :EIG00036: 0.5779233 0.6147257 0.7289574 0.7628507 0.8250446 :EIG00041: 0.8250446 0.8257932 0.9272188 1.0980692 1.1368505 :EIG00046: 1.1368505 1.1625358 1.2070657 1.2198537 1.2198537 :EIG00051: 1.3343318 1.3741211 1.5010576 1.5085646 1.5085646 :EIG00056: 1.6338633 1.6338633 1.6412347 1.7081373 1.7081373 :EIG00061: 1.7565495 1.7741943 1.8149997 1.9703969 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140305 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216067 0.296882 2.00000000 :BAN00029: 29 0.222542 0.315614 2.00000000 :BAN00030: 30 0.231438 0.347521 1.95331602 :BAN00031: 31 0.286579 0.366019 1.89433007 :BAN00032: 32 0.286637 0.370056 1.86356266 :BAN00033: 33 0.322228 0.460022 0.17744829 :BAN00034: 34 0.322989 0.484491 0.11134296 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403037 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468947 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851829 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627824 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999998 :SUM : SUM OF EIGENVALUES = -94.521034417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975425 Ry :2S 001: 2S -59.371655701 Ry :2PP001: 2P* -51.073617208 Ry :2P 001: 2P -50.156215657 Ry :3S 001: 3S -6.039792426 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.809 0.000 0.000 550.809 :1S 002: 1S -860.281527032 Ry :2S 002: 2S -108.413581743 Ry :2PP002: 2P* -96.770179004 Ry :2P 002: 2P -94.082888766 Ry :3S 002: 3S -13.170342794 Ry :3PP002: 3P* -9.259291361 Ry :3P 002: 3P -8.890236262 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983236 0.000000 14883.114113 14889.097350 :RTO002: 2 39.161035 0.000000 34991.579789 35030.740824 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513780 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523977 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511151 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545756 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522434 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511925 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001091 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0001091 for atom 1 spin 1) 0.0000674 :BIG check (qbig,qrms,qtot) 0.364D-04 0.535D-04 0.674D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000320 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000479 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 196 :INFO : Reduction 1.0194 Expected 0.0283 Next 0.0265 All 1.0191 :INFO : Bounds 0.499D-01 0.200D+00 0.378D+01 0.499D-01 :DIRM : MEMORY 8/8 RESCALE 4.336 RED 1.019 PRED 0.028 NEXT 0.026 :INFO : DMIXM and Projections 0.499D-01 0.265D-01 :DIRP : |BROYD|= 0.846D-05 |PRATT|= 0.287D-04 ANGLE= 144.8 DEGREES :DIRB : |BROYD|= 0.256D-04 |PRATT|= 0.121D-03 ANGLE= 158.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511934 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304338 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.015 0.000 0.000 -151.015 partial forces :FOR003: 3.ATOM 15.337 0.000 0.000 -15.337 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 -151.015 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.337 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 -151.015000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.337000000 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 = 0.34254E+00 :EFG001: EFG = 0.44713 *10**21 V / m**2 V20 TOT/SRF= 0.38723 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22357 0.00000 0.00000 -0.22357 0.00000 0.00000 0.00000 -0.22357 0.00000 0.00000 -0.22357 0.00000 0.00000 0.00000 0.44713 0.00000 0.00000 0.44713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59367 *10**21 V / m**2 V20 TOT/SRF= -3.97824 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29684 0.00000 0.00000 2.29684 0.00000 0.00000 0.00000 2.29684 0.00000 0.00000 2.29684 0.00000 0.00000 0.00000 -4.59367 0.00000 0.00000 -4.59367 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.821 0.000 0.000 -701.821 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.338 0.000 0.000 -15.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401002E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401002E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047027E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047027E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556520E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556520E-02 :DEN : DENSITY INTEGRALS = -5974.765260 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522854 -3.5522854 -3.5443053 -3.5443053 -3.5426360 :EIG00006: -3.5408263 -2.9731958 -2.9728282 -2.1773605 -2.1773080 :EIG00011: -2.1767691 -2.1766142 -2.1759032 -2.1759032 -2.1757714 :EIG00016: -2.1757714 -2.1748036 -2.1747661 -0.4962490 -0.3967182 :EIG00021: -0.0044163 0.0916088 0.1379324 0.1379324 0.1729927 :EIG00026: 0.2340726 0.2340726 0.2736700 0.2927559 0.3475205 :EIG00031: 0.3563146 0.3563146 0.3945652 0.4766721 0.5779234 :EIG00036: 0.5779234 0.6147259 0.7289575 0.7628508 0.8250446 :EIG00041: 0.8250446 0.8257933 0.9272188 1.0980691 1.1368505 :EIG00046: 1.1368505 1.1625358 1.2070658 1.2198538 1.2198538 :EIG00051: 1.3343319 1.3741213 1.5010577 1.5085647 1.5085647 :EIG00056: 1.6338634 1.6338634 1.6412349 1.7081373 1.7081373 :EIG00061: 1.7565495 1.7741944 1.8149997 1.9703968 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216067 0.296882 2.00000000 :BAN00029: 29 0.222543 0.315614 2.00000000 :BAN00030: 30 0.231438 0.347521 1.95331593 :BAN00031: 31 0.286579 0.366019 1.89433008 :BAN00032: 32 0.286637 0.370056 1.86356272 :BAN00033: 33 0.322228 0.460022 0.17744845 :BAN00034: 34 0.322989 0.484491 0.11134282 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403036 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153208 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468914 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627832 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521019369 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975079 Ry :2S 001: 2S -59.371655750 Ry :2PP001: 2P* -51.073617213 Ry :2P 001: 2P -50.156215666 Ry :3S 001: 3S -6.039792561 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.808 0.000 0.000 550.808 :1S 002: 1S -860.281526013 Ry :2S 002: 2S -108.413580769 Ry :2PP002: 2P* -96.770178023 Ry :2P 002: 2P -94.082887785 Ry :3S 002: 3S -13.170341991 Ry :3PP002: 3P* -9.259290563 Ry :3P 002: 3P -8.890235468 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983237 0.000000 14883.114137 14889.097373 :RTO002: 2 39.161024 0.000000 34991.579776 35030.740800 :RTO003: 3 13.990078 0.000000 0.000000 13.990078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523997 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511934 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000248 :DIS : CHARGE DISTANCE ( 0.0001107 for atom 1 spin 1) 0.0000684 :BIG check (qbig,qrms,qtot) 0.369D-04 0.544D-04 0.684D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000325 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000485 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 197 :INFO : Reduction 1.0143 Expected 0.0265 Next 0.0263 All 1.0131 :INFO : Bounds 0.493D-01 0.200D+00 0.380D+01 0.493D-01 :DIRM : MEMORY 8/8 RESCALE 4.242 RED 1.014 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.493D-01 0.263D-01 :DIRP : |BROYD|= 0.804D-06 |PRATT|= 0.281D-04 ANGLE= 58.7 DEGREES :DIRB : |BROYD|= 0.201D-05 |PRATT|= 0.121D-03 ANGLE= 41.8 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522428 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511933 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304338 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.013 0.000 0.000 -151.013 partial forces :FOR003: 3.ATOM 15.338 0.000 0.000 -15.338 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 -151.013 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.338 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 -151.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.338000000 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 = 0.34254E+00 :EFG001: EFG = 0.44710 *10**21 V / m**2 V20 TOT/SRF= 0.38720 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22355 0.00000 0.00000 -0.22355 0.00000 0.00000 0.00000 -0.22355 0.00000 0.00000 -0.22355 0.00000 0.00000 0.00000 0.44710 0.00000 0.00000 0.44710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59369 *10**21 V / m**2 V20 TOT/SRF= -3.97825 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29684 0.00000 0.00000 2.29684 0.00000 0.00000 0.00000 2.29684 0.00000 0.00000 2.29684 0.00000 0.00000 0.00000 -4.59369 0.00000 0.00000 -4.59369 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.821 0.000 0.000 -701.821 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.338 0.000 0.000 -15.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401007E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401007E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047025E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047025E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556517E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556517E-02 :DEN : DENSITY INTEGRALS = -5974.765257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522854 -3.5522854 -3.5443053 -3.5443053 -3.5426360 :EIG00006: -3.5408263 -2.9731958 -2.9728282 -2.1773605 -2.1773080 :EIG00011: -2.1767691 -2.1766142 -2.1759033 -2.1759033 -2.1757715 :EIG00016: -2.1757715 -2.1748036 -2.1747661 -0.4962491 -0.3967182 :EIG00021: -0.0044163 0.0916088 0.1379324 0.1379324 0.1729927 :EIG00026: 0.2340726 0.2340726 0.2736700 0.2927559 0.3475205 :EIG00031: 0.3563146 0.3563146 0.3945652 0.4766721 0.5779234 :EIG00036: 0.5779234 0.6147259 0.7289575 0.7628508 0.8250446 :EIG00041: 0.8250446 0.8257933 0.9272188 1.0980691 1.1368505 :EIG00046: 1.1368505 1.1625358 1.2070658 1.2198538 1.2198538 :EIG00051: 1.3343319 1.3741213 1.5010577 1.5085646 1.5085646 :EIG00056: 1.6338634 1.6338634 1.6412349 1.7081373 1.7081373 :EIG00061: 1.7565495 1.7741944 1.8149997 1.9703968 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216067 0.296882 2.00000000 :BAN00029: 29 0.222543 0.315614 2.00000000 :BAN00030: 30 0.231438 0.347521 1.95331593 :BAN00031: 31 0.286579 0.366019 1.89433011 :BAN00032: 32 0.286637 0.370056 1.86356272 :BAN00033: 33 0.322228 0.460022 0.17744841 :BAN00034: 34 0.322989 0.484491 0.11134282 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403036 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468913 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627832 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999995 :SUM : SUM OF EIGENVALUES = -94.521021814 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975052 Ry :2S 001: 2S -59.371655729 Ry :2PP001: 2P* -51.073617191 Ry :2P 001: 2P -50.156215644 Ry :3S 001: 3S -6.039792553 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.808 0.000 0.000 550.808 :1S 002: 1S -860.281526111 Ry :2S 002: 2S -108.413580856 Ry :2PP002: 2P* -96.770178112 Ry :2P 002: 2P -94.082887875 Ry :3S 002: 3S -13.170342046 Ry :3PP002: 3P* -9.259290618 Ry :3P 002: 3P -8.890235522 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983236 0.000000 14883.114137 14889.097374 :RTO002: 2 39.161024 0.000000 34991.579778 35030.740802 :RTO003: 3 13.990077 0.000000 0.000000 13.990077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513768 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511139 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192472 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522428 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511933 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000697 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000249 :DIS : CHARGE DISTANCE ( 0.0001096 for atom 1 spin 1) 0.0000680 :BIG check (qbig,qrms,qtot) 0.365D-04 0.540D-04 0.680D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000324 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000484 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 198 :INFO : Reduction 0.9968 Expected 0.0263 Next 0.0266 All 0.9974 :INFO : Bounds 0.494D-01 0.200D+00 0.376D+01 0.494D-01 :DIRM : MEMORY 8/8 RESCALE 4.152 RED 0.997 PRED 0.026 NEXT 0.027 :INFO : DMIXM and Projections 0.494D-01 0.266D-01 :DIRP : |BROYD|= 0.132D-05 |PRATT|= 0.275D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.382D-05 |PRATT|= 0.121D-03 ANGLE= 24.7 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545757 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522431 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304339 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.013 0.000 0.000 -151.013 partial forces :FOR003: 3.ATOM 15.338 0.000 0.000 -15.338 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 -151.013 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.338 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 -151.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.338000000 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 = 0.34254E+00 :EFG001: EFG = 0.44708 *10**21 V / m**2 V20 TOT/SRF= 0.38718 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22354 0.00000 0.00000 -0.22354 0.00000 0.00000 0.00000 -0.22354 0.00000 0.00000 -0.22354 0.00000 0.00000 0.00000 0.44708 0.00000 0.00000 0.44708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59370 *10**21 V / m**2 V20 TOT/SRF= -3.97826 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29685 0.00000 0.00000 2.29685 0.00000 0.00000 0.00000 2.29685 0.00000 0.00000 2.29685 0.00000 0.00000 0.00000 -4.59370 0.00000 0.00000 -4.59370 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.820 0.000 0.000 -701.820 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.338 0.000 0.000 -15.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401013E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401013E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047024E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047024E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556514E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556514E-02 :DEN : DENSITY INTEGRALS = -5974.765259 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522852 -3.5522852 -3.5443051 -3.5443051 -3.5426358 :EIG00006: -3.5408261 -2.9731958 -2.9728282 -2.1773607 -2.1773081 :EIG00011: -2.1767692 -2.1766144 -2.1759034 -2.1759034 -2.1757716 :EIG00016: -2.1757716 -2.1748037 -2.1747663 -0.4962491 -0.3967183 :EIG00021: -0.0044163 0.0916089 0.1379325 0.1379325 0.1729929 :EIG00026: 0.2340726 0.2340726 0.2736701 0.2927561 0.3475207 :EIG00031: 0.3563147 0.3563147 0.3945654 0.4766721 0.5779235 :EIG00036: 0.5779235 0.6147259 0.7289575 0.7628508 0.8250446 :EIG00041: 0.8250446 0.8257933 0.9272188 1.0980691 1.1368505 :EIG00046: 1.1368505 1.1625358 1.2070657 1.2198538 1.2198538 :EIG00051: 1.3343319 1.3741212 1.5010577 1.5085646 1.5085646 :EIG00056: 1.6338633 1.6338633 1.6412349 1.7081373 1.7081373 :EIG00061: 1.7565495 1.7741944 1.8149997 1.9703968 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140306 0.206697 2.00000000 :BAN00026: 26 0.181369 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216067 0.296883 2.00000000 :BAN00029: 29 0.222543 0.315614 2.00000000 :BAN00030: 30 0.231438 0.347522 1.95331610 :BAN00031: 31 0.286579 0.366019 1.89432963 :BAN00032: 32 0.286637 0.370056 1.86356259 :BAN00033: 33 0.322229 0.460022 0.17744866 :BAN00034: 34 0.322989 0.484491 0.11134303 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403037 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153206 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468920 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851828 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627834 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521017962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444974838 Ry :2S 001: 2S -59.371655472 Ry :2PP001: 2P* -51.073616939 Ry :2P 001: 2P -50.156215391 Ry :3S 001: 3S -6.039792321 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.807 0.000 0.000 550.807 :1S 002: 1S -860.281526278 Ry :2S 002: 2S -108.413581015 Ry :2PP002: 2P* -96.770178272 Ry :2P 002: 2P -94.082888034 Ry :3S 002: 3S -13.170342181 Ry :3PP002: 3P* -9.259290752 Ry :3P 002: 3P -8.890235656 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983236 0.000000 14883.114133 14889.097369 :RTO002: 2 39.161026 0.000000 34991.579783 35030.740810 :RTO003: 3 13.990078 0.000000 0.000000 13.990078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513787 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523981 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511146 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192475 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545757 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522431 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001096 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000689 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000246 :DIS : CHARGE DISTANCE ( 0.0001096 for atom 1 spin 1) 0.0000677 :BIG check (qbig,qrms,qtot) 0.365D-04 0.538D-04 0.677D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000324 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000483 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 199 :INFO : Reduction 0.9991 Expected 0.0266 Next 0.0214 All 0.9984 :INFO : Bounds 0.495D-01 0.200D+00 0.466D+01 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 4.069 RED 0.999 PRED 0.027 NEXT 0.021 :INFO : DMIXM and Projections 0.495D-01 0.214D-01 :DIRP : |BROYD|= 0.103D-04 |PRATT|= 0.270D-04 ANGLE= 129.8 DEGREES :DIRB : |BROYD|= 0.271D-04 |PRATT|= 0.121D-03 ANGLE= 144.9 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545792 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522417 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511929 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304337 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.013 0.000 0.000 -151.013 partial forces :FOR003: 3.ATOM 15.338 0.000 0.000 -15.338 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 -151.013 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.338 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 -151.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.338000000 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 = 0.34254E+00 :EFG001: EFG = 0.44743 *10**21 V / m**2 V20 TOT/SRF= 0.38748 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22371 0.00000 0.00000 -0.22371 0.00000 0.00000 0.00000 -0.22371 0.00000 0.00000 -0.22371 0.00000 0.00000 0.00000 0.44743 0.00000 0.00000 0.44743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59355 *10**21 V / m**2 V20 TOT/SRF= -3.97813 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29677 0.00000 0.00000 2.29677 0.00000 0.00000 0.00000 2.29677 0.00000 0.00000 2.29677 0.00000 0.00000 0.00000 -4.59355 0.00000 0.00000 -4.59355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.830 0.000 0.000 -701.830 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.336 0.000 0.000 -15.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400963E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400963E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047038E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047038E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556539E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556539E-02 :DEN : DENSITY INTEGRALS = -5974.765210 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522858 -3.5522858 -3.5443057 -3.5443057 -3.5426366 :EIG00006: -3.5408269 -2.9731956 -2.9728280 -2.1773609 -2.1773084 :EIG00011: -2.1767695 -2.1766146 -2.1759036 -2.1759036 -2.1757718 :EIG00016: -2.1757718 -2.1748039 -2.1747664 -0.4962491 -0.3967183 :EIG00021: -0.0044161 0.0916087 0.1379320 0.1379320 0.1729924 :EIG00026: 0.2340723 0.2340723 0.2736697 0.2927555 0.3475202 :EIG00031: 0.3563143 0.3563143 0.3945649 0.4766722 0.5779233 :EIG00036: 0.5779233 0.6147259 0.7289574 0.7628507 0.8250448 :EIG00041: 0.8250448 0.8257932 0.9272189 1.0980695 1.1368506 :EIG00046: 1.1368506 1.1625358 1.2070659 1.2198539 1.2198539 :EIG00051: 1.3343319 1.3741212 1.5010579 1.5085649 1.5085649 :EIG00056: 1.6338635 1.6338635 1.6412347 1.7081373 1.7081373 :EIG00061: 1.7565496 1.7741942 1.8149998 1.9703972 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178333 2.00000000 :BAN00025: 25 0.140305 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244955 2.00000000 :BAN00027: 27 0.208311 0.250280 2.00000000 :BAN00028: 28 0.216066 0.296882 2.00000000 :BAN00029: 29 0.222542 0.315613 2.00000000 :BAN00030: 30 0.231438 0.347521 1.95331580 :BAN00031: 31 0.286579 0.366019 1.89433017 :BAN00032: 32 0.286637 0.370055 1.86356314 :BAN00033: 33 0.322228 0.460022 0.17744849 :BAN00034: 34 0.322988 0.484491 0.11134241 :BAN00035: 35 0.403002 0.577923 0.00000000 :BAN00036: 36 0.403036 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816273 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153211 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468840 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851827 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627803 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521037864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975770 Ry :2S 001: 2S -59.371656274 Ry :2PP001: 2P* -51.073617761 Ry :2P 001: 2P -50.156216212 Ry :3S 001: 3S -6.039793004 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.811 0.000 0.000 550.811 :1S 002: 1S -860.281526635 Ry :2S 002: 2S -108.413581342 Ry :2PP002: 2P* -96.770178606 Ry :2P 002: 2P -94.082888367 Ry :3S 002: 3S -13.170342425 Ry :3PP002: 3P* -9.259290992 Ry :3P 002: 3P -8.890235894 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983238 0.000000 14883.114167 14889.097405 :RTO002: 2 39.161031 0.000000 34991.579745 35030.740777 :RTO003: 3 13.990077 0.000000 0.000000 13.990077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513738 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524027 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545792 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522417 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511929 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001133 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000699 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0001133 for atom 1 spin 1) 0.0000696 :BIG check (qbig,qrms,qtot) 0.378D-04 0.553D-04 0.696D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000328 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000490 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 200 :INFO : Reduction 1.0153 Expected 0.0214 Next 0.2842 All 1.0154 :INFO : Bounds 0.487D-01 0.200D+00 0.352D+00 0.487D-01 :DIRM : MEMORY 8/8 RESCALE 4.230 RED 1.015 PRED 0.021 NEXT 0.284 :INFO : DMIXM and Projections 0.487D-01 0.284D+00 :DIRP : |BROYD|= 0.678D-03 |PRATT|= 0.280D-04 ANGLE= 33.6 DEGREES :DIRB : |BROYD|= 0.209D-02 |PRATT|= 0.121D-03 ANGLE= 23.2 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544344 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192936 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304338 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.019 0.000 0.000 -151.019 partial forces :FOR003: 3.ATOM 15.336 0.000 0.000 -15.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.019 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.019000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.336000000 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 = 0.34254E+00 :EFG001: EFG = 0.43119 *10**21 V / m**2 V20 TOT/SRF= 0.37342 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21560 0.00000 0.00000 -0.21560 0.00000 0.00000 0.00000 -0.21560 0.00000 0.00000 -0.21560 0.00000 0.00000 0.00000 0.43119 0.00000 0.00000 0.43119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14770E+00 :EFG002: EFG = -4.60339 *10**21 V / m**2 V20 TOT/SRF= -3.98666 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30170 0.00000 0.00000 2.30170 0.00000 0.00000 0.00000 2.30170 0.00000 0.00000 2.30170 0.00000 0.00000 0.00000 -4.60339 0.00000 0.00000 -4.60339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.474 0.000 0.000 -701.474 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.366 0.000 0.000 -15.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046563E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046563E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554920E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554920E-02 :DEN : DENSITY INTEGRALS = -5974.764762 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60353 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522743 -3.5522743 -3.5442941 -3.5442941 -3.5426099 :EIG00006: -3.5408002 -2.9731921 -2.9728245 -2.1773772 -2.1773246 :EIG00011: -2.1767858 -2.1766309 -2.1759194 -2.1759194 -2.1757876 :EIG00016: -2.1757876 -2.1748200 -2.1747825 -0.4962571 -0.3967277 :EIG00021: -0.0044239 0.0916071 0.1379412 0.1379412 0.1729993 :EIG00026: 0.2340748 0.2340748 0.2736812 0.2927719 0.3475276 :EIG00031: 0.3563246 0.3563246 0.3945741 0.4766635 0.5779238 :EIG00036: 0.5779238 0.6147192 0.7289554 0.7628493 0.8250364 :EIG00041: 0.8250364 0.8257896 0.9272119 1.0980578 1.1368446 :EIG00046: 1.1368446 1.1625343 1.2070572 1.2198469 1.2198469 :EIG00051: 1.3343256 1.3741162 1.5010450 1.5085546 1.5085546 :EIG00056: 1.6338558 1.6338558 1.6412328 1.7081358 1.7081358 :EIG00061: 1.7565441 1.7741949 1.8149963 1.9703854 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178329 2.00000000 :BAN00025: 25 0.140308 0.206703 2.00000000 :BAN00026: 26 0.181369 0.244960 2.00000000 :BAN00027: 27 0.208310 0.250291 2.00000000 :BAN00028: 28 0.216077 0.296899 2.00000000 :BAN00029: 29 0.222542 0.315623 2.00000000 :BAN00030: 30 0.231432 0.347528 1.95332002 :BAN00031: 31 0.286591 0.366028 1.89434414 :BAN00032: 32 0.286648 0.370064 1.86354593 :BAN00033: 33 0.322248 0.460024 0.17743168 :BAN00034: 34 0.323008 0.484486 0.11135932 :BAN00035: 35 0.403012 0.577924 0.00000000 :BAN00036: 36 0.403046 0.578059 0.00000000 :BAN00037: 37 0.614719 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816269 0.00000000 :BAN00039: 39 0.691220 0.862979 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153055 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3391 1.2494 1.2230 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.474032 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628231 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521061848 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9458090566 = 26.1215681332 sum_i Sigma_oo(i)*n(i)/2= 81.590060898 *n/2= 81.5956560158 :EORB -0.68351495582 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444984904 Ry :2S 001: 2S -59.371646926 Ry :2PP001: 2P* -51.073610375 Ry :2P 001: 2P -50.156208635 Ry :3S 001: 3S -6.039776120 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.679 0.000 0.000 550.679 :1S 002: 1S -860.281540221 Ry :2S 002: 2S -108.413596277 Ry :2PP002: 2P* -96.770193223 Ry :2P 002: 2P -94.082903026 Ry :3S 002: 3S -13.170358563 Ry :3PP002: 3P* -9.259307124 Ry :3P 002: 3P -8.890252022 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983162 0.000000 14883.111524 14889.094686 :RTO002: 2 39.161208 0.000000 34991.581050 35030.742258 :RTO003: 3 13.990048 0.000000 0.000000 13.990048 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515168 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522468 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511757 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192687 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544344 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192936 :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 = 0.0000204 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0000795 for atom 1 spin 1) 0.0000411 :BIG check (qbig,qrms,qtot) 0.265D-04 0.348D-04 0.411D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88479 DISTAN 0.0000227 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000194 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 201 :INFO : Reduction 0.5636 Expected 0.2842 Next 0.8102 All 0.4160 :INFO : Bounds 0.974D-01 0.200D+00 0.123D+00 0.974D-01 :DIRM : MEMORY 8/8 RESCALE 4.059 RED 0.564 PRED 0.284 NEXT 0.810 :INFO : DMIXM and Projections 0.974D-01 0.810D+00 :DIRP : |BROYD|= 0.116D-03 |PRATT|= 0.372D-04 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.263D-03 |PRATT|= 0.101D-03 ANGLE= 72.9 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522994 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192887 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.795 0.000 0.000 -150.795 partial forces :FOR003: 3.ATOM 15.366 0.000 0.000 -15.366 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 -150.795 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.366 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 -150.795000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.366000000 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 = 0.34255E+00 :EFG001: EFG = 0.43434 *10**21 V / m**2 V20 TOT/SRF= 0.37615 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21717 0.00000 0.00000 -0.21717 0.00000 0.00000 0.00000 -0.21717 0.00000 0.00000 -0.21717 0.00000 0.00000 0.00000 0.43434 0.00000 0.00000 0.43434 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60131 *10**21 V / m**2 V20 TOT/SRF= -3.98485 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30065 0.00000 0.00000 2.30065 0.00000 0.00000 0.00000 2.30065 0.00000 0.00000 2.30065 0.00000 0.00000 0.00000 -4.60131 0.00000 0.00000 -4.60131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.369 0.000 0.000 -701.369 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.358 0.000 0.000 -15.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403487E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403487E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046794E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046794E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555261E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555261E-02 :DEN : DENSITY INTEGRALS = -5974.764447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60353 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522787 -3.5522787 -3.5442985 -3.5442985 -3.5426142 :EIG00006: -3.5408045 -2.9731960 -2.9728283 -2.1773767 -2.1773242 :EIG00011: -2.1767853 -2.1766304 -2.1759189 -2.1759189 -2.1757871 :EIG00016: -2.1757871 -2.1748194 -2.1747820 -0.4962541 -0.3967252 :EIG00021: -0.0044219 0.0916083 0.1379407 0.1379407 0.1729979 :EIG00026: 0.2340753 0.2340753 0.2736791 0.2927694 0.3475249 :EIG00031: 0.3563232 0.3563232 0.3945706 0.4766647 0.5779232 :EIG00036: 0.5779232 0.6147211 0.7289563 0.7628496 0.8250382 :EIG00041: 0.8250382 0.8257906 0.9272134 1.0980587 1.1368462 :EIG00046: 1.1368462 1.1625341 1.2070580 1.2198479 1.2198479 :EIG00051: 1.3343262 1.3741180 1.5010480 1.5085564 1.5085564 :EIG00056: 1.6338573 1.6338573 1.6412361 1.7081369 1.7081369 :EIG00061: 1.7565450 1.7741963 1.8149967 1.9703867 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178330 2.00000000 :BAN00025: 25 0.140308 0.206702 2.00000000 :BAN00026: 26 0.181370 0.244960 2.00000000 :BAN00027: 27 0.208311 0.250289 2.00000000 :BAN00028: 28 0.216076 0.296896 2.00000000 :BAN00029: 29 0.222544 0.315621 2.00000000 :BAN00030: 30 0.231435 0.347526 1.95331909 :BAN00031: 31 0.286589 0.366027 1.89435655 :BAN00032: 32 0.286646 0.370063 1.86355142 :BAN00033: 33 0.322244 0.460023 0.17743515 :BAN00034: 34 0.323005 0.484487 0.11135668 :BAN00035: 35 0.403009 0.577923 0.00000000 :BAN00036: 36 0.403043 0.578059 0.00000000 :BAN00037: 37 0.614721 0.793143 0.00000000 :BAN00038: 38 0.626971 0.816270 0.00000000 :BAN00039: 39 0.691220 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153139 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465828 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851934 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626684 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520420962 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444995374 Ry :2S 001: 2S -59.371656727 Ry :2PP001: 2P* -51.073620393 Ry :2P 001: 2P -50.156218634 Ry :3S 001: 3S -6.039780849 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.607 0.000 0.000 550.607 :1S 002: 1S -860.281543356 Ry :2S 002: 2S -108.413598415 Ry :2PP002: 2P* -96.770195560 Ry :2P 002: 2P -94.082905337 Ry :3S 002: 3S -13.170358311 Ry :3PP002: 3P* -9.259306840 Ry :3P 002: 3P -8.890251692 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983012 0.000000 14883.112039 14889.095051 :RTO002: 2 39.162670 0.000000 34991.580704 35030.743373 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523310 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512208 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192488 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522994 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192887 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001959 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000434 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000371 :DIS : CHARGE DISTANCE ( 0.0001959 for atom 1 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.653D-04 0.833D-04 0.921D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88486 DISTAN 0.0000382 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000391 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.396D+01 :INFO : Number of Memory Steps 8 Skipping 202 :INFO : Reduction 1.8530 Expected 0.8102 Next 0.2963 All 1.9694 :INFO : Bounds 0.495D-01 0.200D+00 0.338D+00 0.495D-01 :DIRM : MEMORY 8/8 RESCALE 3.961 RED 1.853 PRED 0.810 NEXT 0.296 :INFO : DMIXM and Projections 0.495D-01 0.296D+00 :DIRP : |BROYD|= 0.302D-04 |PRATT|= 0.310D-04 ANGLE= 93.8 DEGREES :DIRB : |BROYD|= 0.831D-04 |PRATT|= 0.100D-03 ANGLE= 71.4 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511784 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192894 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.762 0.000 0.000 -150.762 partial forces :FOR003: 3.ATOM 15.358 0.000 0.000 -15.358 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 -150.762 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.358 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 -150.762000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.358000000 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 = 0.34254E+00 :EFG001: EFG = 0.43412 *10**21 V / m**2 V20 TOT/SRF= 0.37596 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21706 0.00000 0.00000 -0.21706 0.00000 0.00000 0.00000 -0.21706 0.00000 0.00000 -0.21706 0.00000 0.00000 0.00000 0.43412 0.00000 0.00000 0.43412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60185 *10**21 V / m**2 V20 TOT/SRF= -3.98532 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30092 0.00000 0.00000 2.30092 0.00000 0.00000 0.00000 2.30092 0.00000 0.00000 2.30092 0.00000 0.00000 0.00000 -4.60185 0.00000 0.00000 -4.60185 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.461 0.000 0.000 -701.461 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.361 0.000 0.000 -15.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403531E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403531E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555232E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555232E-02 :DEN : DENSITY INTEGRALS = -5974.764800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60353 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522750 -3.5522750 -3.5442948 -3.5442948 -3.5426122 :EIG00006: -3.5408025 -2.9731949 -2.9728273 -2.1773754 -2.1773229 :EIG00011: -2.1767840 -2.1766291 -2.1759176 -2.1759176 -2.1757858 :EIG00016: -2.1757858 -2.1748181 -2.1747806 -0.4962549 -0.3967257 :EIG00021: -0.0044221 0.0916089 0.1379413 0.1379413 0.1729999 :EIG00026: 0.2340755 0.2340755 0.2736804 0.2927708 0.3475277 :EIG00031: 0.3563243 0.3563243 0.3945739 0.4766650 0.5779241 :EIG00036: 0.5779241 0.6147207 0.7289567 0.7628499 0.8250380 :EIG00041: 0.8250380 0.8257904 0.9272132 1.0980588 1.1368458 :EIG00046: 1.1368458 1.1625344 1.2070583 1.2198480 1.2198480 :EIG00051: 1.3343264 1.3741175 1.5010476 1.5085563 1.5085563 :EIG00056: 1.6338570 1.6338570 1.6412349 1.7081368 1.7081368 :EIG00061: 1.7565450 1.7741956 1.8149972 1.9703867 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178330 2.00000000 :BAN00025: 25 0.140308 0.206703 2.00000000 :BAN00026: 26 0.181370 0.244960 2.00000000 :BAN00027: 27 0.208312 0.250291 2.00000000 :BAN00028: 28 0.216077 0.296898 2.00000000 :BAN00029: 29 0.222544 0.315622 2.00000000 :BAN00030: 30 0.231434 0.347529 1.95331914 :BAN00031: 31 0.286591 0.366028 1.89433854 :BAN00032: 32 0.286648 0.370064 1.86354498 :BAN00033: 33 0.322246 0.460025 0.17743371 :BAN00034: 34 0.323007 0.484488 0.11135674 :BAN00035: 35 0.403011 0.577924 0.00000000 :BAN00036: 36 0.403046 0.578060 0.00000000 :BAN00037: 37 0.614721 0.793143 0.00000000 :BAN00038: 38 0.626971 0.816270 0.00000000 :BAN00039: 39 0.691220 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465370 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626720 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520333718 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444985101 Ry :2S 001: 2S -59.371649035 Ry :2PP001: 2P* -51.073612330 Ry :2P 001: 2P -50.156210605 Ry :3S 001: 3S -6.039777488 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.660 0.000 0.000 550.660 :1S 002: 1S -860.281539824 Ry :2S 002: 2S -108.413595381 Ry :2PP002: 2P* -96.770192428 Ry :2P 002: 2P -94.082902217 Ry :3S 002: 3S -13.170356814 Ry :3PP002: 3P* -9.259305364 Ry :3P 002: 3P -8.890250249 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983022 0.000000 14883.111990 14889.095012 :RTO002: 2 39.162669 0.000000 34991.580791 35030.743460 :RTO003: 3 13.990070 0.000000 0.000000 13.990070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513148 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512252 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192504 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511784 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192894 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001744 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000464 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000366 :DIS : CHARGE DISTANCE ( 0.0001744 for atom 1 spin 1) 0.0000858 :BIG check (qbig,qrms,qtot) 0.581D-04 0.752D-04 0.858D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88484 DISTAN 0.0000388 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000348 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 203 :INFO : Reduction 0.9556 Expected 0.2963 Next 0.3196 All 0.9040 :INFO : Bounds 0.547D-01 0.200D+00 0.313D+00 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 3.838 RED 0.956 PRED 0.296 NEXT 0.320 :INFO : DMIXM and Projections 0.547D-01 0.320D+00 :DIRP : |BROYD|= 0.193D-04 |PRATT|= 0.337D-04 ANGLE= 122.9 DEGREES :DIRB : |BROYD|= 0.715D-04 |PRATT|= 0.999D-04 ANGLE= 115.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523022 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511770 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192893 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301158 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.801 0.000 0.000 -150.801 partial forces :FOR003: 3.ATOM 15.361 0.000 0.000 -15.361 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 -150.801 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.361 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 -150.801000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.361000000 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 = 0.34255E+00 :EFG001: EFG = 0.43401 *10**21 V / m**2 V20 TOT/SRF= 0.37587 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21701 0.00000 0.00000 -0.21701 0.00000 0.00000 0.00000 -0.21701 0.00000 0.00000 -0.21701 0.00000 0.00000 0.00000 0.43401 0.00000 0.00000 0.43401 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60174 *10**21 V / m**2 V20 TOT/SRF= -3.98522 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30087 0.00000 0.00000 2.30087 0.00000 0.00000 0.00000 2.30087 0.00000 0.00000 2.30087 0.00000 0.00000 0.00000 -4.60174 0.00000 0.00000 -4.60174 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.398 0.000 0.000 -701.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.361 0.000 0.000 -15.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403573E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403573E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046746E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046746E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555221E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555221E-02 :DEN : DENSITY INTEGRALS = -5974.764581 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60353 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522768 -3.5522768 -3.5442966 -3.5442966 -3.5426129 :EIG00006: -3.5408032 -2.9731957 -2.9728281 -2.1773766 -2.1773240 :EIG00011: -2.1767852 -2.1766303 -2.1759188 -2.1759188 -2.1757870 :EIG00016: -2.1757870 -2.1748193 -2.1747818 -0.4962545 -0.3967256 :EIG00021: -0.0044221 0.0916087 0.1379412 0.1379412 0.1729991 :EIG00026: 0.2340756 0.2340756 0.2736798 0.2927704 0.3475264 :EIG00031: 0.3563240 0.3563240 0.3945723 0.4766646 0.5779235 :EIG00036: 0.5779235 0.6147208 0.7289566 0.7628496 0.8250379 :EIG00041: 0.8250379 0.8257905 0.9272131 1.0980583 1.1368460 :EIG00046: 1.1368460 1.1625341 1.2070579 1.2198478 1.2198478 :EIG00051: 1.3343261 1.3741178 1.5010476 1.5085561 1.5085561 :EIG00056: 1.6338570 1.6338570 1.6412358 1.7081369 1.7081369 :EIG00061: 1.7565448 1.7741961 1.8149968 1.9703863 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178330 2.00000000 :BAN00025: 25 0.140308 0.206703 2.00000000 :BAN00026: 26 0.181370 0.244960 2.00000000 :BAN00027: 27 0.208311 0.250290 2.00000000 :BAN00028: 28 0.216076 0.296897 2.00000000 :BAN00029: 29 0.222544 0.315622 2.00000000 :BAN00030: 30 0.231434 0.347527 1.95331867 :BAN00031: 31 0.286590 0.366027 1.89434627 :BAN00032: 32 0.286648 0.370064 1.86354648 :BAN00033: 33 0.322246 0.460024 0.17743331 :BAN00034: 34 0.323006 0.484487 0.11135645 :BAN00035: 35 0.403010 0.577924 0.00000000 :BAN00036: 36 0.403045 0.578059 0.00000000 :BAN00037: 37 0.614721 0.793143 0.00000000 :BAN00038: 38 0.626971 0.816270 0.00000000 :BAN00039: 39 0.691220 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153129 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465695 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626710 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520384321 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444991434 Ry :2S 001: 2S -59.371653568 Ry :2PP001: 2P* -51.073617116 Ry :2P 001: 2P -50.156215367 Ry :3S 001: 3S -6.039779080 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.627 0.000 0.000 550.627 :1S 002: 1S -860.281542130 Ry :2S 002: 2S -108.413597425 Ry :2PP002: 2P* -96.770194519 Ry :2P 002: 2P -94.082904303 Ry :3S 002: 3S -13.170358078 Ry :3PP002: 3P* -9.259306615 Ry :3P 002: 3P -8.890251483 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983011 0.000000 14883.111972 14889.094983 :RTO002: 2 39.162673 0.000000 34991.580763 35030.743437 :RTO003: 3 13.990074 0.000000 0.000000 13.990074 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513082 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523209 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512243 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192502 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523022 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511770 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192893 :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 = 0.0000467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000365 :DIS : CHARGE DISTANCE ( 0.0001874 for atom 1 spin 1) 0.0000902 :BIG check (qbig,qrms,qtot) 0.625D-04 0.802D-04 0.902D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88485 DISTAN 0.0000394 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000372 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 204 :INFO : Reduction 1.0425 Expected 0.3196 Next 0.2800 All 1.0629 :INFO : Bounds 0.515D-01 0.200D+00 0.357D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 3.739 RED 1.043 PRED 0.320 NEXT 0.280 :INFO : DMIXM and Projections 0.515D-01 0.280D+00 :DIRP : |BROYD|= 0.829D-04 |PRATT|= 0.314D-04 ANGLE= 130.9 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.996D-04 ANGLE= 140.8 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544808 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511702 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301159 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.771 0.000 0.000 -150.771 partial forces :FOR003: 3.ATOM 15.361 0.000 0.000 -15.361 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 -150.771 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.361 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 -150.771000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.361000000 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 = 0.34256E+00 :EFG001: EFG = 0.43706 *10**21 V / m**2 V20 TOT/SRF= 0.37851 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21853 0.00000 0.00000 -0.21853 0.00000 0.00000 0.00000 -0.21853 0.00000 0.00000 -0.21853 0.00000 0.00000 0.00000 0.43706 0.00000 0.00000 0.43706 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60113 *10**21 V / m**2 V20 TOT/SRF= -3.98470 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30057 0.00000 0.00000 2.30057 0.00000 0.00000 0.00000 2.30057 0.00000 0.00000 2.30057 0.00000 0.00000 0.00000 -4.60113 0.00000 0.00000 -4.60113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.380 0.000 0.000 -701.380 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.376 0.000 0.000 -15.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403561E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403561E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046944E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046944E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555413E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555413E-02 :DEN : DENSITY INTEGRALS = -5974.764279 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46602 v5,v5c,v5x -1.37070 -0.60352 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522783 -3.5522783 -3.5442982 -3.5442982 -3.5426186 :EIG00006: -3.5408089 -2.9732003 -2.9728327 -2.1773777 -2.1773252 :EIG00011: -2.1767863 -2.1766314 -2.1759200 -2.1759200 -2.1757882 :EIG00016: -2.1757882 -2.1748205 -2.1747831 -0.4962526 -0.3967249 :EIG00021: -0.0044224 0.0916113 0.1379418 0.1379418 0.1730016 :EIG00026: 0.2340762 0.2340762 0.2736769 0.2927682 0.3475268 :EIG00031: 0.3563234 0.3563234 0.3945724 0.4766635 0.5779216 :EIG00036: 0.5779216 0.6147217 0.7289583 0.7628483 0.8250378 :EIG00041: 0.8250378 0.8257913 0.9272124 1.0980553 1.1368469 :EIG00046: 1.1368469 1.1625318 1.2070558 1.2198474 1.2198474 :EIG00051: 1.3343256 1.3741199 1.5010483 1.5085547 1.5085547 :EIG00056: 1.6338570 1.6338570 1.6412405 1.7081382 1.7081382 :EIG00061: 1.7565435 1.7741986 1.8149960 1.9703833 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124239 0.178331 2.00000000 :BAN00025: 25 0.140308 0.206701 2.00000000 :BAN00026: 26 0.181371 0.244961 2.00000000 :BAN00027: 27 0.208312 0.250291 2.00000000 :BAN00028: 28 0.216076 0.296896 2.00000000 :BAN00029: 29 0.222547 0.315620 2.00000000 :BAN00030: 30 0.231436 0.347528 1.95331892 :BAN00031: 31 0.286590 0.366027 1.89433192 :BAN00032: 32 0.286647 0.370064 1.86353962 :BAN00033: 33 0.322244 0.460023 0.17744118 :BAN00034: 34 0.323004 0.484486 0.11135480 :BAN00035: 35 0.403008 0.577922 0.00000000 :BAN00036: 36 0.403042 0.578057 0.00000000 :BAN00037: 37 0.614722 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816271 0.00000000 :BAN00039: 39 0.691218 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.464422 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626735 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129433 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520449758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444999947 Ry :2S 001: 2S -59.371664365 Ry :2PP001: 2P* -51.073627815 Ry :2P 001: 2P -50.156226074 Ry :3S 001: 3S -6.039782648 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.645 0.000 0.000 550.645 :1S 002: 1S -860.281542178 Ry :2S 002: 2S -108.413597220 Ry :2PP002: 2P* -96.770194303 Ry :2P 002: 2P -94.082904088 Ry :3S 002: 3S -13.170359371 Ry :3PP002: 3P* -9.259307909 Ry :3P 002: 3P -8.890252804 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982955 0.000000 14883.112290 14889.095245 :RTO002: 2 39.162678 0.000000 34991.580606 35030.743284 :RTO003: 3 13.990097 0.000000 0.000000 13.990097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512946 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512253 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192524 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544808 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511702 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000544 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000325 :DIS : CHARGE DISTANCE ( 0.0002353 for atom 1 spin 1) 0.0001074 :BIG check (qbig,qrms,qtot) 0.784D-04 0.995D-04 0.107D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88487 DISTAN 0.0000436 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000464 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 205 :INFO : Reduction 1.1788 Expected 0.2800 Next 0.2221 All 1.2333 :INFO : Bounds 0.418D-01 0.200D+00 0.450D+00 0.418D-01 :DIRM : MEMORY 8/8 RESCALE 3.674 RED 1.179 PRED 0.280 NEXT 0.222 :INFO : DMIXM and Projections 0.418D-01 0.222D+00 :DIRP : |BROYD|= 0.533D-04 |PRATT|= 0.277D-04 ANGLE= 159.7 DEGREES :DIRB : |BROYD|= 0.141D-03 |PRATT|= 0.994D-04 ANGLE= 140.6 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544837 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523047 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511661 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192873 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.735 0.000 0.000 -150.735 partial forces :FOR003: 3.ATOM 15.376 0.000 0.000 -15.376 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 -150.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.376 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 -150.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.376000000 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 = 0.34256E+00 :EFG001: EFG = 0.43789 *10**21 V / m**2 V20 TOT/SRF= 0.37922 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21895 0.00000 0.00000 -0.21895 0.00000 0.00000 0.00000 -0.21895 0.00000 0.00000 -0.21895 0.00000 0.00000 0.00000 0.43789 0.00000 0.00000 0.43789 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60127 *10**21 V / m**2 V20 TOT/SRF= -3.98482 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 -4.60127 0.00000 0.00000 -4.60127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.431 0.000 0.000 -701.431 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.384 0.000 0.000 -15.384 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046996E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046996E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555416E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555416E-02 :DEN : DENSITY INTEGRALS = -5974.764046 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46602 v5,v5c,v5x -1.37069 -0.60352 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522802 -3.5522802 -3.5443001 -3.5443001 -3.5426228 :EIG00006: -3.5408131 -2.9732007 -2.9728331 -2.1773790 -2.1773265 :EIG00011: -2.1767876 -2.1766327 -2.1759214 -2.1759214 -2.1757896 :EIG00016: -2.1757896 -2.1748219 -2.1747844 -0.4962527 -0.3967256 :EIG00021: -0.0044234 0.0916111 0.1379408 0.1379408 0.1730013 :EIG00026: 0.2340755 0.2340755 0.2736745 0.2927659 0.3475256 :EIG00031: 0.3563221 0.3563221 0.3945712 0.4766624 0.5779200 :EIG00036: 0.5779200 0.6147215 0.7289580 0.7628472 0.8250372 :EIG00041: 0.8250372 0.8257913 0.9272115 1.0980539 1.1368470 :EIG00046: 1.1368470 1.1625306 1.2070546 1.2198469 1.2198469 :EIG00051: 1.3343251 1.3741204 1.5010476 1.5085534 1.5085534 :EIG00056: 1.6338568 1.6338568 1.6412414 1.7081381 1.7081381 :EIG00061: 1.7565426 1.7741993 1.8149952 1.9703818 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124239 0.178331 2.00000000 :BAN00025: 25 0.140307 0.206699 2.00000000 :BAN00026: 26 0.181371 0.244960 2.00000000 :BAN00027: 27 0.208312 0.250290 2.00000000 :BAN00028: 28 0.216075 0.296893 2.00000000 :BAN00029: 29 0.222547 0.315618 2.00000000 :BAN00030: 30 0.231436 0.347526 1.95332160 :BAN00031: 31 0.286588 0.366026 1.89433827 :BAN00032: 32 0.286645 0.370063 1.86354476 :BAN00033: 33 0.322242 0.460021 0.17745009 :BAN00034: 34 0.323002 0.484485 0.11135681 :BAN00035: 35 0.403005 0.577920 0.00000000 :BAN00036: 36 0.403040 0.578056 0.00000000 :BAN00037: 37 0.614722 0.793142 0.00000000 :BAN00038: 38 0.626967 0.816271 0.00000000 :BAN00039: 39 0.691217 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153140 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.463731 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626771 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129431 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520535572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445004501 Ry :2S 001: 2S -59.371670321 Ry :2PP001: 2P* -51.073633667 Ry :2P 001: 2P -50.156231934 Ry :3S 001: 3S -6.039785638 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.694 0.000 0.000 550.694 :1S 002: 1S -860.281542357 Ry :2S 002: 2S -108.413597409 Ry :2PP002: 2P* -96.770194455 Ry :2P 002: 2P -94.082904245 Ry :3S 002: 3S -13.170360706 Ry :3PP002: 3P* -9.259309248 Ry :3P 002: 3P -8.890254164 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982934 0.000000 14883.112338 14889.095272 :RTO002: 2 39.162692 0.000000 34991.580615 35030.743307 :RTO003: 3 13.990097 0.000000 0.000000 13.990097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512249 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192513 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544837 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523047 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511661 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192873 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002604 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000589 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000342 :DIS : CHARGE DISTANCE ( 0.0002604 for atom 1 spin 1) 0.0001178 :BIG check (qbig,qrms,qtot) 0.868D-04 0.110D-03 0.118D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88487 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000517 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 206 :INFO : Reduction 1.0996 Expected 0.2221 Next 0.1989 All 1.1122 :INFO : Bounds 0.375D-01 0.200D+00 0.503D+00 0.375D-01 :DIRM : MEMORY 8/8 RESCALE 3.619 RED 1.100 PRED 0.222 NEXT 0.199 :INFO : DMIXM and Projections 0.375D-01 0.199D+00 :DIRP : |BROYD|= 0.384D-04 |PRATT|= 0.266D-04 ANGLE= 15.5 DEGREES :DIRB : |BROYD|= 0.973D-04 |PRATT|= 0.993D-04 ANGLE= 40.7 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544834 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523029 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511690 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.737 0.000 0.000 -150.737 partial forces :FOR003: 3.ATOM 15.384 0.000 0.000 -15.384 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 -150.737 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.384 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 -150.737000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.384000000 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 = 0.34256E+00 :EFG001: EFG = 0.43768 *10**21 V / m**2 V20 TOT/SRF= 0.37904 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21884 0.00000 0.00000 -0.21884 0.00000 0.00000 0.00000 -0.21884 0.00000 0.00000 -0.21884 0.00000 0.00000 0.00000 0.43768 0.00000 0.00000 0.43768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60105 *10**21 V / m**2 V20 TOT/SRF= -3.98463 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30053 0.00000 0.00000 2.30053 0.00000 0.00000 0.00000 2.30053 0.00000 0.00000 2.30053 0.00000 0.00000 0.00000 -4.60105 0.00000 0.00000 -4.60105 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.384 0.000 0.000 -701.384 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.380 0.000 0.000 -15.380 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403563E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403563E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046978E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046978E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555450E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555450E-02 :DEN : DENSITY INTEGRALS = -5974.764252 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46602 v5,v5c,v5x -1.37070 -0.60352 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522783 -3.5522783 -3.5442982 -3.5442982 -3.5426197 :EIG00006: -3.5408100 -2.9732012 -2.9728336 -2.1773777 -2.1773252 :EIG00011: -2.1767863 -2.1766314 -2.1759201 -2.1759201 -2.1757882 :EIG00016: -2.1757882 -2.1748206 -2.1747831 -0.4962522 -0.3967248 :EIG00021: -0.0044225 0.0916119 0.1379419 0.1379419 0.1730023 :EIG00026: 0.2340764 0.2340764 0.2736763 0.2927678 0.3475271 :EIG00031: 0.3563233 0.3563233 0.3945727 0.4766633 0.5779213 :EIG00036: 0.5779213 0.6147219 0.7289587 0.7628481 0.8250377 :EIG00041: 0.8250377 0.8257914 0.9272122 1.0980546 1.1368470 :EIG00046: 1.1368470 1.1625313 1.2070554 1.2198473 1.2198473 :EIG00051: 1.3343255 1.3741203 1.5010483 1.5085544 1.5085544 :EIG00056: 1.6338570 1.6338570 1.6412414 1.7081384 1.7081384 :EIG00061: 1.7565432 1.7741990 1.8149959 1.9703827 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124239 0.178331 2.00000000 :BAN00025: 25 0.140308 0.206701 2.00000000 :BAN00026: 26 0.181371 0.244961 2.00000000 :BAN00027: 27 0.208312 0.250291 2.00000000 :BAN00028: 28 0.216076 0.296895 2.00000000 :BAN00029: 29 0.222547 0.315620 2.00000000 :BAN00030: 30 0.231437 0.347528 1.95331901 :BAN00031: 31 0.286590 0.366028 1.89432763 :BAN00032: 32 0.286647 0.370064 1.86353778 :BAN00033: 33 0.322244 0.460022 0.17744280 :BAN00034: 34 0.323004 0.484486 0.11135449 :BAN00035: 35 0.403007 0.577921 0.00000000 :BAN00036: 36 0.403042 0.578057 0.00000000 :BAN00037: 37 0.614722 0.793143 0.00000000 :BAN00038: 38 0.626968 0.816272 0.00000000 :BAN00039: 39 0.691218 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153132 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.464113 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851939 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626744 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129432 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520454513 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445000989 Ry :2S 001: 2S -59.371666076 Ry :2PP001: 2P* -51.073629478 Ry :2P 001: 2P -50.156227741 Ry :3S 001: 3S -6.039783158 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.654 0.000 0.000 550.654 :1S 002: 1S -860.281541627 Ry :2S 002: 2S -108.413596694 Ry :2PP002: 2P* -96.770193760 Ry :2P 002: 2P -94.082903547 Ry :3S 002: 3S -13.170359385 Ry :3PP002: 3P* -9.259307926 Ry :3P 002: 3P -8.890252831 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982944 0.000000 14883.112350 14889.095294 :RTO002: 2 39.162677 0.000000 34991.580578 35030.743256 :RTO003: 3 13.990101 0.000000 0.000000 13.990101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512931 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512257 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192529 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544834 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523029 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511690 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002438 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000563 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000317 :DIS : CHARGE DISTANCE ( 0.0002438 for atom 1 spin 1) 0.0001106 :BIG check (qbig,qrms,qtot) 0.813D-04 0.103D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88488 DISTAN 0.0000446 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000480 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 207 :INFO : Reduction 0.9360 Expected 0.1989 Next 0.1947 All 0.9301 :INFO : Bounds 0.404D-01 0.200D+00 0.514D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.563 RED 0.936 PRED 0.199 NEXT 0.195 :INFO : DMIXM and Projections 0.404D-01 0.195D+00 :DIRP : |BROYD|= 0.219D-03 |PRATT|= 0.266D-04 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.524D-03 |PRATT|= 0.992D-04 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544665 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522935 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511912 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301160 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.730 0.000 0.000 -150.730 partial forces :FOR003: 3.ATOM 15.380 0.000 0.000 -15.380 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 -150.730 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.380 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 -150.730000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.380000000 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 = 0.34255E+00 :EFG001: EFG = 0.43648 *10**21 V / m**2 V20 TOT/SRF= 0.37800 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21824 0.00000 0.00000 -0.21824 0.00000 0.00000 0.00000 -0.21824 0.00000 0.00000 -0.21824 0.00000 0.00000 0.00000 0.43648 0.00000 0.00000 0.43648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60033 *10**21 V / m**2 V20 TOT/SRF= -3.98400 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30016 0.00000 0.00000 2.30016 0.00000 0.00000 0.00000 2.30016 0.00000 0.00000 2.30016 0.00000 0.00000 0.00000 -4.60033 0.00000 0.00000 -4.60033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.201 0.000 0.000 -701.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.355 0.000 0.000 -15.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402886E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402886E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046864E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555604E-02 :DEN : DENSITY INTEGRALS = -5974.765844 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60352 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522686 -3.5522686 -3.5442884 -3.5442884 -3.5426045 :EIG00006: -3.5407947 -2.9732019 -2.9728343 -2.1773642 -2.1773117 :EIG00011: -2.1767727 -2.1766178 -2.1759064 -2.1759064 -2.1757746 :EIG00016: -2.1757746 -2.1748069 -2.1747694 -0.4962495 -0.3967203 :EIG00021: -0.0044181 0.0916149 0.1379468 0.1379468 0.1730059 :EIG00026: 0.2340807 0.2340807 0.2736851 0.2927762 0.3475343 :EIG00031: 0.3563293 0.3563293 0.3945799 0.4766683 0.5779285 :EIG00036: 0.5779285 0.6147237 0.7289614 0.7628527 0.8250401 :EIG00041: 0.8250401 0.8257917 0.9272157 1.0980586 1.1368468 :EIG00046: 1.1368468 1.1625354 1.2070606 1.2198501 1.2198501 :EIG00051: 1.3343279 1.3741196 1.5010517 1.5085597 1.5085597 :EIG00056: 1.6338577 1.6338577 1.6412391 1.7081391 1.7081391 :EIG00061: 1.7565465 1.7741968 1.8149995 1.9703878 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178334 2.00000000 :BAN00025: 25 0.140312 0.206708 2.00000000 :BAN00026: 26 0.181375 0.244966 2.00000000 :BAN00027: 27 0.208316 0.250297 2.00000000 :BAN00028: 28 0.216082 0.296904 2.00000000 :BAN00029: 29 0.222549 0.315627 2.00000000 :BAN00030: 30 0.231439 0.347535 1.95332272 :BAN00031: 31 0.286598 0.366033 1.89433129 :BAN00032: 32 0.286655 0.370069 1.86354478 :BAN00033: 33 0.322253 0.460029 0.17744076 :BAN00034: 34 0.323013 0.484492 0.11136045 :BAN00035: 35 0.403017 0.577929 0.00000000 :BAN00036: 36 0.403051 0.578064 0.00000000 :BAN00037: 37 0.614724 0.793145 0.00000000 :BAN00038: 38 0.626973 0.816273 0.00000000 :BAN00039: 39 0.691223 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153101 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465853 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851935 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626657 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619260 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129438 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519908615 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444980915 Ry :2S 001: 2S -59.371642453 Ry :2PP001: 2P* -51.073606081 Ry :2P 001: 2P -50.156204330 Ry :3S 001: 3S -6.039770487 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.466 0.000 0.000 550.466 :1S 002: 1S -860.281524192 Ry :2S 002: 2S -108.413581164 Ry :2PP002: 2P* -96.770177995 Ry :2P 002: 2P -94.082887815 Ry :3S 002: 3S -13.170345238 Ry :3PP002: 3P* -9.259293829 Ry :3P 002: 3P -8.890238770 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983017 0.000000 14883.112314 14889.095331 :RTO002: 2 39.162533 0.000000 34991.580325 35030.742857 :RTO003: 3 13.990108 0.000000 0.000000 13.990108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513480 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522935 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512220 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192601 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544665 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522935 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511912 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001482 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000204 :DIS : CHARGE DISTANCE ( 0.0001482 for atom 1 spin 1) 0.0000672 :BIG check (qbig,qrms,qtot) 0.494D-04 0.625D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88490 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000280 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 208 :INFO : Reduction 0.6116 Expected 0.1947 Next 0.2589 All 0.5864 :INFO : Bounds 0.688D-01 0.200D+00 0.386D+00 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 3.491 RED 0.612 PRED 0.195 NEXT 0.259 :INFO : DMIXM and Projections 0.688D-01 0.259D+00 :DIRP : |BROYD|= 0.665D-03 |PRATT|= 0.284D-04 ANGLE= 22.4 DEGREES :DIRB : |BROYD|= 0.161D-02 |PRATT|= 0.991D-04 ANGLE= 37.2 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544193 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522625 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512588 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301154 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.735 0.000 0.000 -150.735 partial forces :FOR003: 3.ATOM 15.355 0.000 0.000 -15.355 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 -150.735 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.355 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 -150.735000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.355000000 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 = 0.34252E+00 :EFG001: EFG = 0.43331 *10**21 V / m**2 V20 TOT/SRF= 0.37526 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21666 0.00000 0.00000 -0.21666 0.00000 0.00000 0.00000 -0.21666 0.00000 0.00000 -0.21666 0.00000 0.00000 0.00000 0.43331 0.00000 0.00000 0.43331 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59802 *10**21 V / m**2 V20 TOT/SRF= -3.98201 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29901 0.00000 0.00000 2.29901 0.00000 0.00000 0.00000 2.29901 0.00000 0.00000 2.29901 0.00000 0.00000 0.00000 -4.59802 0.00000 0.00000 -4.59802 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.716 0.000 0.000 -700.716 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.279 0.000 0.000 -15.279 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400730E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400730E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046525E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046525E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556138E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556138E-02 :DEN : DENSITY INTEGRALS = -5974.770566 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67834 -0.67548 v5,v5c,v5x 0.00285 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522399 -3.5522399 -3.5442593 -3.5442593 -3.5425588 :EIG00006: -3.5407489 -2.9732027 -2.9728351 -2.1773246 -2.1772720 :EIG00011: -2.1767328 -2.1765779 -2.1758663 -2.1758663 -2.1757345 :EIG00016: -2.1757345 -2.1747665 -2.1747290 -0.4962419 -0.3967069 :EIG00021: -0.0044047 0.0916233 0.1379609 0.1379609 0.1730157 :EIG00026: 0.2340932 0.2340932 0.2737114 0.2928011 0.3475553 :EIG00031: 0.3563469 0.3563469 0.3946010 0.4766838 0.5779504 :EIG00036: 0.5779504 0.6147294 0.7289691 0.7628668 0.8250477 :EIG00041: 0.8250477 0.8257927 0.9272265 1.0980720 1.1368462 :EIG00046: 1.1368462 1.1625482 1.2070767 1.2198588 1.2198588 :EIG00051: 1.3343355 1.3741172 1.5010620 1.5085765 1.5085765 :EIG00056: 1.6338602 1.6338602 1.6412312 1.7081409 1.7081409 :EIG00061: 1.7565567 1.7741895 1.8150108 1.9704044 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178341 2.00000000 :BAN00025: 25 0.140324 0.206729 2.00000000 :BAN00026: 26 0.181386 0.244980 2.00000000 :BAN00027: 27 0.208328 0.250312 2.00000000 :BAN00028: 28 0.216100 0.296930 2.00000000 :BAN00029: 29 0.222554 0.315650 2.00000000 :BAN00030: 30 0.231444 0.347556 1.95332755 :BAN00031: 31 0.286621 0.366048 1.89432641 :BAN00032: 32 0.286678 0.370083 1.86355402 :BAN00033: 33 0.322280 0.460049 0.17742037 :BAN00034: 34 0.323041 0.484510 0.11137165 :BAN00035: 35 0.403045 0.577950 0.00000000 :BAN00036: 36 0.403079 0.578086 0.00000000 :BAN00037: 37 0.614729 0.793152 0.00000000 :BAN00038: 38 0.626988 0.816278 0.00000000 :BAN00039: 39 0.691236 0.862981 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84092 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2495 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1504 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.471196 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626376 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619280 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518294539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444918218 Ry :2S 001: 2S -59.371569935 Ry :2PP001: 2P* -51.073534131 Ry :2P 001: 2P -50.156132347 Ry :3S 001: 3S -6.039732530 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 -860.281474911 Ry :2S 002: 2S -108.413537072 Ry :2PP002: 2P* -96.770133311 Ry :2P 002: 2P -94.082843212 Ry :3S 002: 3S -13.170303736 Ry :3PP002: 3P* -9.259252459 Ry :3P 002: 3P -8.890197478 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983251 0.000000 14883.112299 14889.095549 :RTO002: 2 39.162109 0.000000 34991.579579 35030.741688 :RTO003: 3 13.990125 0.000000 0.000000 13.990125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515085 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522061 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512095 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192797 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544193 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522625 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512588 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001564 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000438 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000125 :DIS : CHARGE DISTANCE ( 0.0001564 for atom 1 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.521D-04 0.665D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000270 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000362 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.348D+01 :INFO : Number of Memory Steps 8 Skipping 209 :INFO : Reduction 1.1347 Expected 0.2589 Next 0.1880 All 1.2711 :INFO : Bounds 0.542D-01 0.200D+00 0.532D+00 0.542D-01 :DIRM : MEMORY 8/8 RESCALE 3.476 RED 1.135 PRED 0.259 NEXT 0.188 :INFO : DMIXM and Projections 0.542D-01 0.188D+00 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.211D-04 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.424D-03 |PRATT|= 0.990D-04 ANGLE= 35.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544430 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522672 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512404 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301134 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.787 0.000 0.000 -150.787 partial forces :FOR003: 3.ATOM 15.279 0.000 0.000 -15.279 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.787 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.279 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.787000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.279000000 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 = 0.34253E+00 :EFG001: EFG = 0.43597 *10**21 V / m**2 V20 TOT/SRF= 0.37756 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21798 0.00000 0.00000 -0.21798 0.00000 0.00000 0.00000 -0.21798 0.00000 0.00000 -0.21798 0.00000 0.00000 0.00000 0.43597 0.00000 0.00000 0.43597 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59814 *10**21 V / m**2 V20 TOT/SRF= -3.98210 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29907 0.00000 0.00000 2.29907 0.00000 0.00000 0.00000 2.29907 0.00000 0.00000 2.29907 0.00000 0.00000 0.00000 -4.59814 0.00000 0.00000 -4.59814 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.904 0.000 0.000 -700.904 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.300 0.000 0.000 -15.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401103E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401103E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046680E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046680E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556170E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556170E-02 :DEN : DENSITY INTEGRALS = -5974.769291 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522475 -3.5522475 -3.5442670 -3.5442670 -3.5425724 :EIG00006: -3.5407625 -2.9732031 -2.9728355 -2.1773352 -2.1772827 :EIG00011: -2.1767436 -2.1765887 -2.1758771 -2.1758771 -2.1757452 :EIG00016: -2.1757452 -2.1747773 -2.1747398 -0.4962434 -0.3967100 :EIG00021: -0.0044077 0.0916218 0.1379571 0.1379571 0.1730137 :EIG00026: 0.2340900 0.2340900 0.2737038 0.2927938 0.3475501 :EIG00031: 0.3563420 0.3563420 0.3945957 0.4766802 0.5779446 :EIG00036: 0.5779446 0.6147283 0.7289676 0.7628631 0.8250462 :EIG00041: 0.8250462 0.8257928 0.9272240 1.0980689 1.1368469 :EIG00046: 1.1368469 1.1625447 1.2070727 1.2198569 1.2198569 :EIG00051: 1.3343339 1.3741184 1.5010601 1.5085725 1.5085725 :EIG00056: 1.6338601 1.6338601 1.6412340 1.7081409 1.7081409 :EIG00061: 1.7565543 1.7741918 1.8150082 1.9704004 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178340 2.00000000 :BAN00025: 25 0.140321 0.206723 2.00000000 :BAN00026: 26 0.181383 0.244976 2.00000000 :BAN00027: 27 0.208326 0.250308 2.00000000 :BAN00028: 28 0.216095 0.296922 2.00000000 :BAN00029: 29 0.222554 0.315643 2.00000000 :BAN00030: 30 0.231444 0.347551 1.95332674 :BAN00031: 31 0.286615 0.366044 1.89432452 :BAN00032: 32 0.286672 0.370079 1.86355175 :BAN00033: 33 0.322272 0.460044 0.17742864 :BAN00034: 34 0.323033 0.484505 0.11136834 :BAN00035: 35 0.403037 0.577945 0.00000000 :BAN00036: 36 0.403072 0.578080 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626984 0.816278 0.00000000 :BAN00039: 39 0.691233 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153042 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469307 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851925 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626433 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518727790 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444933040 Ry :2S 001: 2S -59.371589652 Ry :2PP001: 2P* -51.073553466 Ry :2P 001: 2P -50.156151712 Ry :3S 001: 3S -6.039743135 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.104 0.000 0.000 550.104 :1S 002: 1S -860.281489061 Ry :2S 002: 2S -108.413549424 Ry :2PP002: 2P* -96.770145892 Ry :2P 002: 2P -94.082855761 Ry :3S 002: 3S -13.170314934 Ry :3PP002: 3P* -9.259263614 Ry :3P 002: 3P -8.890208604 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983184 0.000000 14883.112560 14889.095744 :RTO002: 2 39.162223 0.000000 34991.579704 35030.741927 :RTO003: 3 13.990124 0.000000 0.000000 13.990124 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522340 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512117 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544430 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522672 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512404 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192709 :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 = 0.0000249 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000050 :DIS : CHARGE DISTANCE ( 0.0000733 for atom 1 spin 1) 0.0000344 :BIG check (qbig,qrms,qtot) 0.244D-04 0.317D-04 0.344D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000144 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000188 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 210 :INFO : Reduction 0.5259 Expected 0.1880 Next 0.2841 All 0.5191 :INFO : Bounds 0.104D+00 0.200D+00 0.352D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.557 RED 0.526 PRED 0.188 NEXT 0.284 :INFO : DMIXM and Projections 0.104D+00 0.284D+00 :DIRP : |BROYD|= 0.170D-03 |PRATT|= 0.221D-04 ANGLE= 20.2 DEGREES :DIRB : |BROYD|= 0.447D-03 |PRATT|= 0.991D-04 ANGLE= 32.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522688 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301141 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.800 0.000 0.000 -150.800 partial forces :FOR003: 3.ATOM 15.300 0.000 0.000 -15.300 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 -150.800 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.300 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 -150.800000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.300000000 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 = 0.34254E+00 :EFG001: EFG = 0.44071 *10**21 V / m**2 V20 TOT/SRF= 0.38166 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22035 0.00000 0.00000 -0.22035 0.00000 0.00000 0.00000 -0.22035 0.00000 0.00000 -0.22035 0.00000 0.00000 0.00000 0.44071 0.00000 0.00000 0.44071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59798 *10**21 V / m**2 V20 TOT/SRF= -3.98197 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29899 0.00000 0.00000 2.29899 0.00000 0.00000 0.00000 2.29899 0.00000 0.00000 2.29899 0.00000 0.00000 0.00000 -4.59798 0.00000 0.00000 -4.59798 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.236 0.000 0.000 -701.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556433E-02 :DEN : DENSITY INTEGRALS = -5974.768029 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522537 -3.5522537 -3.5442734 -3.5442734 -3.5425860 :EIG00006: -3.5407762 -2.9732028 -2.9728351 -2.1773471 -2.1772946 :EIG00011: -2.1767555 -2.1766006 -2.1758890 -2.1758890 -2.1757572 :EIG00016: -2.1757572 -2.1747892 -2.1747518 -0.4962449 -0.3967132 :EIG00021: -0.0044103 0.0916209 0.1379535 0.1379535 0.1730125 :EIG00026: 0.2340870 0.2340870 0.2736965 0.2927865 0.3475460 :EIG00031: 0.3563376 0.3563376 0.3945917 0.4766773 0.5779392 :EIG00036: 0.5779392 0.6147275 0.7289666 0.7628598 0.8250455 :EIG00041: 0.8250455 0.8257933 0.9272220 1.0980669 1.1368480 :EIG00046: 1.1368480 1.1625415 1.2070693 1.2198554 1.2198554 :EIG00051: 1.3343329 1.3741198 1.5010588 1.5085692 1.5085692 :EIG00056: 1.6338608 1.6338608 1.6412368 1.7081414 1.7081414 :EIG00061: 1.7565524 1.7741943 1.8150062 1.9703973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178338 2.00000000 :BAN00025: 25 0.140318 0.206718 2.00000000 :BAN00026: 26 0.181381 0.244973 2.00000000 :BAN00027: 27 0.208323 0.250305 2.00000000 :BAN00028: 28 0.216091 0.296915 2.00000000 :BAN00029: 29 0.222553 0.315637 2.00000000 :BAN00030: 30 0.231443 0.347547 1.95332676 :BAN00031: 31 0.286609 0.366040 1.89431910 :BAN00032: 32 0.286666 0.370076 1.86354979 :BAN00033: 33 0.322265 0.460039 0.17743892 :BAN00034: 34 0.323025 0.484502 0.11136543 :BAN00035: 35 0.403030 0.577939 0.00000000 :BAN00036: 36 0.403064 0.578075 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691230 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3393 1.2495 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1351 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467026 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626485 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129444 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519161205 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9415116423 = 26.1210540241 sum_i Sigma_oo(i)*n(i)/2= 81.5868388977 *n/2= 81.5746868725 :EORB -0.681064256638 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444940745 Ry :2S 001: 2S -59.371606140 Ry :2PP001: 2P* -51.073569130 Ry :2P 001: 2P -50.156167449 Ry :3S 001: 3S -6.039752793 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.355 0.000 0.000 550.355 :1S 002: 1S -860.281506507 Ry :2S 002: 2S -108.413564295 Ry :2PP002: 2P* -96.770161130 Ry :2P 002: 2P -94.082870949 Ry :3S 002: 3S -13.170327436 Ry :3PP002: 3P* -9.259276058 Ry :3P 002: 3P -8.890220999 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983120 0.000000 14883.113145 14889.096265 :RTO002: 2 39.162357 0.000000 34991.579812 35030.742169 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514110 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522611 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522688 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192711 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000053 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000034 :DIS : CHARGE DISTANCE ( 0.0000158 for atom 1 spin 1) 0.0000082 :BIG check (qbig,qrms,qtot) 0.528D-05 0.696D-05 0.818D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000048 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000046 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.355D+01 :INFO : Number of Memory Steps 8 Skipping 211 :INFO : Reduction 0.2902 Expected 0.2841 Next 0.4845 All 0.2489 :INFO : Bounds 0.200D+00 0.200D+00 0.206D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.545 RED 0.290 PRED 0.284 NEXT 0.485 :INFO : DMIXM and Projections 0.200D+00 0.485D+00 :DIRP : |BROYD|= 0.526D-04 |PRATT|= 0.140D-04 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.167D-03 |PRATT|= 0.473D-04 ANGLE= 13.9 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544988 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301147 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.881 0.000 0.000 -150.881 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -150.881 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -150.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34254E+00 :EFG001: EFG = 0.44383 *10**21 V / m**2 V20 TOT/SRF= 0.38436 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22191 0.00000 0.00000 -0.22191 0.00000 0.00000 0.00000 -0.22191 0.00000 0.00000 -0.22191 0.00000 0.00000 0.00000 0.44383 0.00000 0.00000 0.44383 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59736 *10**21 V / m**2 V20 TOT/SRF= -3.98143 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29868 0.00000 0.00000 2.29868 0.00000 0.00000 0.00000 2.29868 0.00000 0.00000 2.29868 0.00000 0.00000 0.00000 -4.59736 0.00000 0.00000 -4.59736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.391 0.000 0.000 -701.391 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.319 0.000 0.000 -15.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400838E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400838E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046992E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046992E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556835E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556835E-02 :DEN : DENSITY INTEGRALS = -5974.767988 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522522 -3.5522522 -3.5442718 -3.5442718 -3.5425844 :EIG00006: -3.5407746 -2.9732024 -2.9728347 -2.1773494 -2.1772969 :EIG00011: -2.1767578 -2.1766029 -2.1758912 -2.1758912 -2.1757594 :EIG00016: -2.1757594 -2.1747913 -2.1747539 -0.4962445 -0.3967128 :EIG00021: -0.0044090 0.0916220 0.1379545 0.1379545 0.1730138 :EIG00026: 0.2340878 0.2340878 0.2736977 0.2927876 0.3475473 :EIG00031: 0.3563389 0.3563389 0.3945930 0.4766786 0.5779402 :EIG00036: 0.5779402 0.6147282 0.7289675 0.7628608 0.8250466 :EIG00041: 0.8250466 0.8257943 0.9272231 1.0980686 1.1368490 :EIG00046: 1.1368490 1.1625421 1.2070701 1.2198563 1.2198563 :EIG00051: 1.3343338 1.3741204 1.5010602 1.5085705 1.5085705 :EIG00056: 1.6338622 1.6338622 1.6412377 1.7081426 1.7081426 :EIG00061: 1.7565536 1.7741952 1.8150074 1.9703988 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178339 2.00000000 :BAN00025: 25 0.140319 0.206720 2.00000000 :BAN00026: 26 0.181382 0.244974 2.00000000 :BAN00027: 27 0.208324 0.250306 2.00000000 :BAN00028: 28 0.216092 0.296916 2.00000000 :BAN00029: 29 0.222555 0.315638 2.00000000 :BAN00030: 30 0.231444 0.347548 1.95332684 :BAN00031: 31 0.286610 0.366041 1.89431925 :BAN00032: 32 0.286667 0.370077 1.86354967 :BAN00033: 33 0.322266 0.460040 0.17743869 :BAN00034: 34 0.323027 0.484503 0.11136554 :BAN00035: 35 0.403031 0.577940 0.00000000 :BAN00036: 36 0.403066 0.578076 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626982 0.816278 0.00000000 :BAN00039: 39 0.691231 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2502 1.2233 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.505196 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630943 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519660775 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444932823 Ry :2S 001: 2S -59.371602637 Ry :2PP001: 2P* -51.073565154 Ry :2P 001: 2P -50.156163519 Ry :3S 001: 3S -6.039751195 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.432 0.000 0.000 550.432 :1S 002: 1S -860.281512780 Ry :2S 002: 2S -108.413569195 Ry :2PP002: 2P* -96.770166278 Ry :2P 002: 2P -94.082876064 Ry :3S 002: 3S -13.170329894 Ry :3PP002: 3P* -9.259278482 Ry :3P 002: 3P -8.890223378 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983163 0.000000 14883.113704 14889.096867 :RTO002: 2 39.161793 0.000000 34991.579733 35030.741526 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515824 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521768 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544988 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000205 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000159 :DIS : CHARGE DISTANCE ( 0.0001622 for atom 1 spin 1) 0.0000662 :BIG check (qbig,qrms,qtot) 0.541D-04 0.670D-04 0.662D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000472 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001093 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.370D+01 :INFO : Number of Memory Steps 8 Skipping 212 :INFO : Reduction 18.2547 Expected 0.4845 Next 0.0247 All 22.8896 :INFO : Bounds 0.100D+00 0.200D+00 0.404D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.696 RED 18.255 PRED 0.485 NEXT 0.025 :INFO : DMIXM and Projections 0.100D+00 0.247D-01 :DIRP : |BROYD|= 0.326D-04 |PRATT|= 0.722D-04 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.131D-03 |PRATT|= 0.543D-03 ANGLE= 36.9 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544886 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522660 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512199 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192698 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.959 0.000 0.000 -150.959 partial forces :FOR003: 3.ATOM 15.319 0.000 0.000 -15.319 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 -150.959 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.319 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 -150.959000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.319000000 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 = 0.34254E+00 :EFG001: EFG = 0.44232 *10**21 V / m**2 V20 TOT/SRF= 0.38306 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22116 0.00000 0.00000 -0.22116 0.00000 0.00000 0.00000 -0.22116 0.00000 0.00000 -0.22116 0.00000 0.00000 0.00000 0.44232 0.00000 0.00000 0.44232 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59765 *10**21 V / m**2 V20 TOT/SRF= -3.98169 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29883 0.00000 0.00000 2.29883 0.00000 0.00000 0.00000 2.29883 0.00000 0.00000 2.29883 0.00000 0.00000 0.00000 -4.59765 0.00000 0.00000 -4.59765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.314 0.000 0.000 -701.314 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401066E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401066E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046928E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556604E-02 :DEN : DENSITY INTEGRALS = -5974.767951 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522536 -3.5522536 -3.5442732 -3.5442732 -3.5425868 :EIG00006: -3.5407770 -2.9732026 -2.9728350 -2.1773483 -2.1772958 :EIG00011: -2.1767567 -2.1766018 -2.1758902 -2.1758902 -2.1757583 :EIG00016: -2.1757583 -2.1747904 -2.1747529 -0.4962448 -0.3967131 :EIG00021: -0.0044098 0.0916213 0.1379534 0.1379534 0.1730129 :EIG00026: 0.2340870 0.2340870 0.2736962 0.2927861 0.3475463 :EIG00031: 0.3563376 0.3563376 0.3945919 0.4766777 0.5779392 :EIG00036: 0.5779392 0.6147278 0.7289669 0.7628599 0.8250460 :EIG00041: 0.8250460 0.8257936 0.9272224 1.0980676 1.1368484 :EIG00046: 1.1368484 1.1625416 1.2070696 1.2198558 1.2198558 :EIG00051: 1.3343332 1.3741201 1.5010594 1.5085697 1.5085697 :EIG00056: 1.6338614 1.6338614 1.6412372 1.7081418 1.7081418 :EIG00061: 1.7565527 1.7741946 1.8150066 1.9703978 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178339 2.00000000 :BAN00025: 25 0.140318 0.206718 2.00000000 :BAN00026: 26 0.181381 0.244973 2.00000000 :BAN00027: 27 0.208323 0.250305 2.00000000 :BAN00028: 28 0.216091 0.296915 2.00000000 :BAN00029: 29 0.222554 0.315637 2.00000000 :BAN00030: 30 0.231444 0.347547 1.95332699 :BAN00031: 31 0.286609 0.366040 1.89431744 :BAN00032: 32 0.286666 0.370076 1.86354998 :BAN00033: 33 0.322265 0.460039 0.17744042 :BAN00034: 34 0.323025 0.484502 0.11136517 :BAN00035: 35 0.403030 0.577939 0.00000000 :BAN00036: 36 0.403064 0.578075 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691230 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152990 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2502 1.2233 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504861 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630944 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519687497 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444938340 Ry :2S 001: 2S -59.371605952 Ry :2PP001: 2P* -51.073568710 Ry :2P 001: 2P -50.156167051 Ry :3S 001: 3S -6.039753014 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.398 0.000 0.000 550.398 :1S 002: 1S -860.281509461 Ry :2S 002: 2S -108.413566616 Ry :2PP002: 2P* -96.770163562 Ry :2P 002: 2P -94.082873366 Ry :3S 002: 3S -13.170328731 Ry :3PP002: 3P* -9.259277338 Ry :3P 002: 3P -8.890222260 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983163 0.000000 14883.113403 14889.096566 :RTO002: 2 39.161775 0.000000 34991.579775 35030.741550 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521826 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511965 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544886 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522660 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512199 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192698 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001521 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000141 :DIS : CHARGE DISTANCE ( 0.0001521 for atom 1 spin 1) 0.0000628 :BIG check (qbig,qrms,qtot) 0.507D-04 0.630D-04 0.628D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000469 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001065 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 213 :INFO : Reduction 0.9846 Expected 0.0247 Next 0.0192 All 0.9748 :INFO : Bounds 0.103D+00 0.200D+00 0.520D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.851 RED 0.985 PRED 0.025 NEXT 0.019 :INFO : DMIXM and Projections 0.103D+00 0.192D-01 :DIRP : |BROYD|= 0.395D-04 |PRATT|= 0.767D-04 ANGLE= 122.8 DEGREES :DIRB : |BROYD|= 0.257D-03 |PRATT|= 0.544D-03 ANGLE= 153.7 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544982 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512182 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.916 0.000 0.000 -150.916 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -150.916 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -150.916000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34254E+00 :EFG001: EFG = 0.44325 *10**21 V / m**2 V20 TOT/SRF= 0.38387 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22163 0.00000 0.00000 -0.22163 0.00000 0.00000 0.00000 -0.22163 0.00000 0.00000 -0.22163 0.00000 0.00000 0.00000 0.44325 0.00000 0.00000 0.44325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59757 *10**21 V / m**2 V20 TOT/SRF= -3.98162 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29879 0.00000 0.00000 2.29879 0.00000 0.00000 0.00000 2.29879 0.00000 0.00000 2.29879 0.00000 0.00000 0.00000 -4.59757 0.00000 0.00000 -4.59757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.385 0.000 0.000 -701.385 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.319 0.000 0.000 -15.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400923E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400923E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047009E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047009E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556833E-02 :DEN : DENSITY INTEGRALS = -5974.767887 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522535 -3.5522535 -3.5442731 -3.5442731 -3.5425834 :EIG00006: -3.5407736 -2.9732019 -2.9728342 -2.1773502 -2.1772977 :EIG00011: -2.1767586 -2.1766037 -2.1758920 -2.1758920 -2.1757602 :EIG00016: -2.1757602 -2.1747922 -2.1747547 -0.4962447 -0.3967131 :EIG00021: -0.0044094 0.0916211 0.1379546 0.1379546 0.1730126 :EIG00026: 0.2340878 0.2340878 0.2736980 0.2927880 0.3475458 :EIG00031: 0.3563390 0.3563390 0.3945916 0.4766782 0.5779401 :EIG00036: 0.5779401 0.6147280 0.7289669 0.7628608 0.8250463 :EIG00041: 0.8250463 0.8257945 0.9272230 1.0980685 1.1368490 :EIG00046: 1.1368490 1.1625420 1.2070698 1.2198561 1.2198561 :EIG00051: 1.3343336 1.3741205 1.5010597 1.5085702 1.5085702 :EIG00056: 1.6338621 1.6338621 1.6412378 1.7081425 1.7081425 :EIG00061: 1.7565537 1.7741956 1.8150070 1.9703985 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178339 2.00000000 :BAN00025: 25 0.140319 0.206720 2.00000000 :BAN00026: 26 0.181382 0.244974 2.00000000 :BAN00027: 27 0.208324 0.250306 2.00000000 :BAN00028: 28 0.216092 0.296916 2.00000000 :BAN00029: 29 0.222554 0.315639 2.00000000 :BAN00030: 30 0.231444 0.347547 1.95332494 :BAN00031: 31 0.286609 0.366041 1.89432799 :BAN00032: 32 0.286667 0.370077 1.86354930 :BAN00033: 33 0.322266 0.460040 0.17743315 :BAN00034: 34 0.323027 0.484503 0.11136462 :BAN00035: 35 0.403031 0.577940 0.00000000 :BAN00036: 36 0.403065 0.578076 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626982 0.816278 0.00000000 :BAN00039: 39 0.691231 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152985 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2502 1.2233 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.505916 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630964 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519689421 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444935173 Ry :2S 001: 2S -59.371604255 Ry :2PP001: 2P* -51.073566869 Ry :2P 001: 2P -50.156165225 Ry :3S 001: 3S -6.039751781 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.430 0.000 0.000 550.430 :1S 002: 1S -860.281513833 Ry :2S 002: 2S -108.413570157 Ry :2PP002: 2P* -96.770167251 Ry :2P 002: 2P -94.082877035 Ry :3S 002: 3S -13.170330748 Ry :3PP002: 3P* -9.259279332 Ry :3P 002: 3P -8.890224225 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983161 0.000000 14883.113696 14889.096857 :RTO002: 2 39.161803 0.000000 34991.579757 35030.741559 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515808 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521775 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511998 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192818 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544982 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512182 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001589 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000152 :DIS : CHARGE DISTANCE ( 0.0001589 for atom 1 spin 1) 0.0000644 :BIG check (qbig,qrms,qtot) 0.530D-04 0.656D-04 0.644D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000483 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001121 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 214 :INFO : Reduction 1.0411 Expected 0.0192 Next 0.0182 All 1.0522 :INFO : Bounds 0.975D-01 0.200D+00 0.550D+01 0.975D-01 :DIRM : MEMORY 8/8 RESCALE 3.995 RED 1.041 PRED 0.019 NEXT 0.018 :INFO : DMIXM and Projections 0.975D-01 0.182D-01 :DIRP : |BROYD|= 0.903D-05 |PRATT|= 0.779D-04 ANGLE= 161.6 DEGREES :DIRB : |BROYD|= 0.535D-04 |PRATT|= 0.544D-03 ANGLE= 164.7 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544972 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522648 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512184 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.955 0.000 0.000 -150.955 partial forces :FOR003: 3.ATOM 15.319 0.000 0.000 -15.319 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 -150.955 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.319 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 -150.955000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.319000000 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 = 0.34254E+00 :EFG001: EFG = 0.44297 *10**21 V / m**2 V20 TOT/SRF= 0.38362 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22148 0.00000 0.00000 -0.22148 0.00000 0.00000 0.00000 -0.22148 0.00000 0.00000 -0.22148 0.00000 0.00000 0.00000 0.44297 0.00000 0.00000 0.44297 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59763 *10**21 V / m**2 V20 TOT/SRF= -3.98167 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29882 0.00000 0.00000 2.29882 0.00000 0.00000 0.00000 2.29882 0.00000 0.00000 2.29882 0.00000 0.00000 0.00000 -4.59763 0.00000 0.00000 -4.59763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.374 0.000 0.000 -701.374 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400937E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400937E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047012E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047012E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556835E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556835E-02 :DEN : DENSITY INTEGRALS = -5974.767905 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522536 -3.5522536 -3.5442732 -3.5442732 -3.5425824 :EIG00006: -3.5407726 -2.9732017 -2.9728341 -2.1773501 -2.1772976 :EIG00011: -2.1767585 -2.1766036 -2.1758919 -2.1758919 -2.1757601 :EIG00016: -2.1757601 -2.1747921 -2.1747546 -0.4962447 -0.3967130 :EIG00021: -0.0044093 0.0916209 0.1379549 0.1379549 0.1730123 :EIG00026: 0.2340880 0.2340880 0.2736984 0.2927885 0.3475455 :EIG00031: 0.3563393 0.3563393 0.3945913 0.4766783 0.5779403 :EIG00036: 0.5779403 0.6147280 0.7289668 0.7628610 0.8250463 :EIG00041: 0.8250463 0.8257946 0.9272231 1.0980685 1.1368489 :EIG00046: 1.1368489 1.1625421 1.2070698 1.2198562 1.2198562 :EIG00051: 1.3343336 1.3741205 1.5010596 1.5085702 1.5085702 :EIG00056: 1.6338621 1.6338621 1.6412378 1.7081426 1.7081426 :EIG00061: 1.7565538 1.7741957 1.8150070 1.9703986 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178339 2.00000000 :BAN00025: 25 0.140319 0.206720 2.00000000 :BAN00026: 26 0.181382 0.244974 2.00000000 :BAN00027: 27 0.208324 0.250306 2.00000000 :BAN00028: 28 0.216092 0.296917 2.00000000 :BAN00029: 29 0.222554 0.315639 2.00000000 :BAN00030: 30 0.231444 0.347546 1.95332433 :BAN00031: 31 0.286610 0.366041 1.89433111 :BAN00032: 32 0.286667 0.370077 1.86354917 :BAN00033: 33 0.322267 0.460040 0.17743088 :BAN00034: 34 0.323027 0.484503 0.11136450 :BAN00035: 35 0.403031 0.577940 0.00000000 :BAN00036: 36 0.403065 0.578076 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626982 0.816278 0.00000000 :BAN00039: 39 0.691231 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152984 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2502 1.2233 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.506261 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851914 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630973 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519680431 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444935252 Ry :2S 001: 2S -59.371603934 Ry :2PP001: 2P* -51.073566591 Ry :2P 001: 2P -50.156164943 Ry :3S 001: 3S -6.039751465 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.422 0.000 0.000 550.422 :1S 002: 1S -860.281513721 Ry :2S 002: 2S -108.413570068 Ry :2PP002: 2P* -96.770167159 Ry :2P 002: 2P -94.082876944 Ry :3S 002: 3S -13.170330646 Ry :3PP002: 3P* -9.259279230 Ry :3P 002: 3P -8.890224123 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983162 0.000000 14883.113688 14889.096850 :RTO002: 2 39.161802 0.000000 34991.579759 35030.741561 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515828 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521760 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512001 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544972 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522648 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512184 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000190 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000154 :DIS : CHARGE DISTANCE ( 0.0001614 for atom 1 spin 1) 0.0000653 :BIG check (qbig,qrms,qtot) 0.538D-04 0.666D-04 0.653D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000488 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001134 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 215 :INFO : Reduction 1.0118 Expected 0.0182 Next 0.0108 All 1.0120 :INFO : Bounds 0.963D-01 0.200D+00 0.927D+01 0.963D-01 :DIRM : MEMORY 8/8 RESCALE 4.147 RED 1.012 PRED 0.018 NEXT 0.011 :INFO : DMIXM and Projections 0.963D-01 0.108D-01 :DIRP : |BROYD|= 0.525D-04 |PRATT|= 0.808D-04 ANGLE= 23.0 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.545D-03 ANGLE= 19.5 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522630 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512176 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299501 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.952 0.000 0.000 -150.952 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.952 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.952000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.44435 *10**21 V / m**2 V20 TOT/SRF= 0.38482 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22217 0.00000 0.00000 -0.22217 0.00000 0.00000 0.00000 -0.22217 0.00000 0.00000 -0.22217 0.00000 0.00000 0.00000 0.44435 0.00000 0.00000 0.44435 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59743 *10**21 V / m**2 V20 TOT/SRF= -3.98149 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29872 0.00000 0.00000 2.29872 0.00000 0.00000 0.00000 2.29872 0.00000 0.00000 2.29872 0.00000 0.00000 0.00000 -4.59743 0.00000 0.00000 -4.59743 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.436 0.000 0.000 -701.436 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400812E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400812E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046973E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046973E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556871E-02 :DEN : DENSITY INTEGRALS = -5974.767831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522529 -3.5522529 -3.5442725 -3.5442725 -3.5425860 :EIG00006: -3.5407762 -2.9732018 -2.9728342 -2.1773509 -2.1772983 :EIG00011: -2.1767593 -2.1766044 -2.1758926 -2.1758926 -2.1757608 :EIG00016: -2.1757608 -2.1747927 -2.1747552 -0.4962448 -0.3967132 :EIG00021: -0.0044091 0.0916217 0.1379538 0.1379538 0.1730134 :EIG00026: 0.2340873 0.2340873 0.2736970 0.2927868 0.3475468 :EIG00031: 0.3563382 0.3563382 0.3945926 0.4766785 0.5779396 :EIG00036: 0.5779396 0.6147280 0.7289672 0.7628605 0.8250468 :EIG00041: 0.8250468 0.8257943 0.9272231 1.0980690 1.1368491 :EIG00046: 1.1368491 1.1625420 1.2070701 1.2198562 1.2198562 :EIG00051: 1.3343338 1.3741204 1.5010602 1.5085704 1.5085704 :EIG00056: 1.6338624 1.6338624 1.6412376 1.7081425 1.7081425 :EIG00061: 1.7565536 1.7741952 1.8150073 1.9703989 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178339 2.00000000 :BAN00025: 25 0.140319 0.206719 2.00000000 :BAN00026: 26 0.181382 0.244973 2.00000000 :BAN00027: 27 0.208324 0.250306 2.00000000 :BAN00028: 28 0.216091 0.296915 2.00000000 :BAN00029: 29 0.222554 0.315638 2.00000000 :BAN00030: 30 0.231444 0.347548 1.95332680 :BAN00031: 31 0.286609 0.366041 1.89431829 :BAN00032: 32 0.286666 0.370076 1.86355009 :BAN00033: 33 0.322265 0.460040 0.17743975 :BAN00034: 34 0.323026 0.484503 0.11136506 :BAN00035: 35 0.403030 0.577940 0.00000000 :BAN00036: 36 0.403065 0.578075 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626982 0.816278 0.00000000 :BAN00039: 39 0.691231 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152989 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2502 1.2233 2.4076 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.504890 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630916 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519712078 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444934406 Ry :2S 001: 2S -59.371604459 Ry :2PP001: 2P* -51.073566968 Ry :2P 001: 2P -50.156165334 Ry :3S 001: 3S -6.039752243 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.462 0.000 0.000 550.462 :1S 002: 1S -860.281515131 Ry :2S 002: 2S -108.413571232 Ry :2PP002: 2P* -96.770168367 Ry :2P 002: 2P -94.082878146 Ry :3S 002: 3S -13.170331403 Ry :3PP002: 3P* -9.259279982 Ry :3P 002: 3P -8.890224867 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983161 0.000000 14883.113781 14889.096942 :RTO002: 2 39.161812 0.000000 34991.579740 35030.741552 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515757 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521815 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511993 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192808 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522630 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512176 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001559 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000147 :DIS : CHARGE DISTANCE ( 0.0001559 for atom 1 spin 1) 0.0000632 :BIG check (qbig,qrms,qtot) 0.520D-04 0.644D-04 0.632D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000459 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001069 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 216 :INFO : Reduction 0.9406 Expected 0.0108 Next 0.0150 All 0.9423 :INFO : Bounds 0.102D+00 0.200D+00 0.665D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.324 RED 0.941 PRED 0.011 NEXT 0.015 :INFO : DMIXM and Projections 0.102D+00 0.150D-01 :DIRP : |BROYD|= 0.144D-03 |PRATT|= 0.840D-04 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.815D-03 |PRATT|= 0.545D-03 ANGLE= 17.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545150 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522631 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512119 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299502 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.974 0.000 0.000 -150.974 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.974 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.974000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.44683 *10**21 V / m**2 V20 TOT/SRF= 0.38696 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22341 0.00000 0.00000 -0.22341 0.00000 0.00000 0.00000 -0.22341 0.00000 0.00000 -0.22341 0.00000 0.00000 0.00000 0.44683 0.00000 0.00000 0.44683 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59751 *10**21 V / m**2 V20 TOT/SRF= -3.98156 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29875 0.00000 0.00000 2.29875 0.00000 0.00000 0.00000 2.29875 0.00000 0.00000 2.29875 0.00000 0.00000 0.00000 -4.59751 0.00000 0.00000 -4.59751 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.554 0.000 0.000 -701.554 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046811E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046811E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556805E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556805E-02 :DEN : DENSITY INTEGRALS = -5974.767409 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522524 -3.5522524 -3.5442720 -3.5442720 -3.5425972 :EIG00006: -3.5407874 -2.9732019 -2.9728342 -2.1773546 -2.1773020 :EIG00011: -2.1767630 -2.1766081 -2.1758961 -2.1758961 -2.1757643 :EIG00016: -2.1757643 -2.1747961 -2.1747587 -0.4962457 -0.3967146 :EIG00021: -0.0044096 0.0916233 0.1379503 0.1379503 0.1730158 :EIG00026: 0.2340848 0.2340848 0.2736924 0.2927815 0.3475491 :EIG00031: 0.3563345 0.3563345 0.3945948 0.4766779 0.5779364 :EIG00036: 0.5779364 0.6147275 0.7289678 0.7628586 0.8250473 :EIG00041: 0.8250473 0.8257933 0.9272221 1.0980689 1.1368492 :EIG00046: 1.1368492 1.1625412 1.2070699 1.2198556 1.2198556 :EIG00051: 1.3343333 1.3741197 1.5010608 1.5085698 1.5085698 :EIG00056: 1.6338626 1.6338626 1.6412373 1.7081420 1.7081420 :EIG00061: 1.7565525 1.7741940 1.8150072 1.9703986 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178338 2.00000000 :BAN00025: 25 0.140316 0.206716 2.00000000 :BAN00026: 26 0.181381 0.244970 2.00000000 :BAN00027: 27 0.208323 0.250305 2.00000000 :BAN00028: 28 0.216089 0.296910 2.00000000 :BAN00029: 29 0.222555 0.315634 2.00000000 :BAN00030: 30 0.231444 0.347550 1.95333314 :BAN00031: 31 0.286607 0.366037 1.89428502 :BAN00032: 32 0.286665 0.370073 1.86355174 :BAN00033: 33 0.322259 0.460038 0.17746368 :BAN00034: 34 0.323020 0.484502 0.11136643 :BAN00035: 35 0.403028 0.577936 0.00000000 :BAN00036: 36 0.403062 0.578072 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691229 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2501 1.2233 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.501194 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630780 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129506 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519867236 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444938942 Ry :2S 001: 2S -59.371610404 Ry :2PP001: 2P* -51.073572795 Ry :2P 001: 2P -50.156171170 Ry :3S 001: 3S -6.039755911 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.559 0.000 0.000 550.559 :1S 002: 1S -860.281519708 Ry :2S 002: 2S -108.413575372 Ry :2PP002: 2P* -96.770172568 Ry :2P 002: 2P -94.082882338 Ry :3S 002: 3S -13.170335103 Ry :3PP002: 3P* -9.259283669 Ry :3P 002: 3P -8.890228544 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983146 0.000000 14883.113831 14889.096976 :RTO002: 2 39.161859 0.000000 34991.579760 35030.741619 :RTO003: 3 13.990118 0.000000 0.000000 13.990118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515537 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545150 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522631 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512119 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192676 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001289 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000149 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0001289 for atom 1 spin 1) 0.0000517 :BIG check (qbig,qrms,qtot) 0.430D-04 0.532D-04 0.517D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000375 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000879 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 217 :INFO : Reduction 0.8196 Expected 0.0150 Next 0.0184 All 0.8224 :INFO : Bounds 0.124D+00 0.200D+00 0.545D+01 0.124D+00 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 0.820 PRED 0.015 NEXT 0.018 :INFO : DMIXM and Projections 0.124D+00 0.184D-01 :DIRP : |BROYD|= 0.248D-04 |PRATT|= 0.881D-04 ANGLE= 17.2 DEGREES :DIRB : |BROYD|= 0.136D-03 |PRATT|= 0.546D-03 ANGLE= 16.5 DEGREES MSEC1 MIXING SCHEME WITH 0.124 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545162 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512110 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299506 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.995 0.000 0.000 -150.995 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -150.995 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -150.995000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34254E+00 :EFG001: EFG = 0.44719 *10**21 V / m**2 V20 TOT/SRF= 0.38728 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22359 0.00000 0.00000 -0.22359 0.00000 0.00000 0.00000 -0.22359 0.00000 0.00000 -0.22359 0.00000 0.00000 0.00000 0.44719 0.00000 0.00000 0.44719 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59764 *10**21 V / m**2 V20 TOT/SRF= -3.98167 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29882 0.00000 0.00000 2.29882 0.00000 0.00000 0.00000 2.29882 0.00000 0.00000 2.29882 0.00000 0.00000 0.00000 -4.59764 0.00000 0.00000 -4.59764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.560 0.000 0.000 -701.560 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400773E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400773E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046775E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046775E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556792E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556792E-02 :DEN : DENSITY INTEGRALS = -5974.767358 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522524 -3.5522524 -3.5442720 -3.5442720 -3.5425992 :EIG00006: -3.5407894 -2.9732021 -2.9728345 -2.1773547 -2.1773022 :EIG00011: -2.1767631 -2.1766082 -2.1758962 -2.1758962 -2.1757644 :EIG00016: -2.1757644 -2.1747962 -2.1747587 -0.4962457 -0.3967147 :EIG00021: -0.0044097 0.0916237 0.1379498 0.1379498 0.1730163 :EIG00026: 0.2340845 0.2340845 0.2736915 0.2927805 0.3475495 :EIG00031: 0.3563339 0.3563339 0.3945952 0.4766777 0.5779359 :EIG00036: 0.5779359 0.6147274 0.7289679 0.7628583 0.8250473 :EIG00041: 0.8250473 0.8257932 0.9272219 1.0980687 1.1368491 :EIG00046: 1.1368491 1.1625410 1.2070698 1.2198555 1.2198555 :EIG00051: 1.3343332 1.3741197 1.5010609 1.5085696 1.5085696 :EIG00056: 1.6338626 1.6338626 1.6412374 1.7081419 1.7081419 :EIG00061: 1.7565523 1.7741939 1.8150072 1.9703984 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178338 2.00000000 :BAN00025: 25 0.140316 0.206715 2.00000000 :BAN00026: 26 0.181381 0.244970 2.00000000 :BAN00027: 27 0.208323 0.250305 2.00000000 :BAN00028: 28 0.216088 0.296909 2.00000000 :BAN00029: 29 0.222555 0.315633 2.00000000 :BAN00030: 30 0.231444 0.347550 1.95333418 :BAN00031: 31 0.286606 0.366037 1.89427946 :BAN00032: 32 0.286664 0.370073 1.86355189 :BAN00033: 33 0.322258 0.460037 0.17746784 :BAN00034: 34 0.323019 0.484502 0.11136663 :BAN00035: 35 0.403028 0.577936 0.00000000 :BAN00036: 36 0.403062 0.578071 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691228 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153007 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2501 1.2233 2.4077 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.500567 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630753 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129506 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519884864 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444940809 Ry :2S 001: 2S -59.371612085 Ry :2PP001: 2P* -51.073574511 Ry :2P 001: 2P -50.156172883 Ry :3S 001: 3S -6.039756659 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.568 0.000 0.000 550.568 :1S 002: 1S -860.281519360 Ry :2S 002: 2S -108.413575111 Ry :2PP002: 2P* -96.770172286 Ry :2P 002: 2P -94.082882059 Ry :3S 002: 3S -13.170335208 Ry :3PP002: 3P* -9.259283777 Ry :3P 002: 3P -8.890228659 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983141 0.000000 14883.113833 14889.096975 :RTO002: 2 39.161862 0.000000 34991.579754 35030.741616 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515500 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511985 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192771 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545162 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512110 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000140 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000111 :DIS : CHARGE DISTANCE ( 0.0001227 for atom 1 spin 1) 0.0000492 :BIG check (qbig,qrms,qtot) 0.409D-04 0.506D-04 0.492D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000361 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000847 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.472D+01 :INFO : Number of Memory Steps 8 Skipping 218 :INFO : Reduction 0.9634 Expected 0.0184 Next 0.0155 All 0.9630 :INFO : Bounds 0.129D+00 0.200D+00 0.646D+01 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 4.716 RED 0.963 PRED 0.018 NEXT 0.015 :INFO : DMIXM and Projections 0.129D+00 0.155D-01 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.910D-04 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.961D-03 |PRATT|= 0.546D-03 ANGLE= 17.0 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522632 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299507 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.992 0.000 0.000 -150.992 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -150.992 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -150.992000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34254E+00 :EFG001: EFG = 0.45070 *10**21 V / m**2 V20 TOT/SRF= 0.39031 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22535 0.00000 0.00000 -0.22535 0.00000 0.00000 0.00000 -0.22535 0.00000 0.00000 -0.22535 0.00000 0.00000 0.00000 0.45070 0.00000 0.00000 0.45070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59819 *10**21 V / m**2 V20 TOT/SRF= -3.98215 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29909 0.00000 0.00000 2.29909 0.00000 0.00000 0.00000 2.29909 0.00000 0.00000 2.29909 0.00000 0.00000 0.00000 -4.59819 0.00000 0.00000 -4.59819 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.671 0.000 0.000 -701.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400703E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400703E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046547E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046547E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556812E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556812E-02 :DEN : DENSITY INTEGRALS = -5974.767003 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60350 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522515 -3.5522515 -3.5442712 -3.5442712 -3.5426125 :EIG00006: -3.5408028 -2.9732031 -2.9728355 -2.1773568 -2.1773043 :EIG00011: -2.1767653 -2.1766104 -2.1758979 -2.1758979 -2.1757661 :EIG00016: -2.1757661 -2.1747978 -2.1747603 -0.4962460 -0.3967156 :EIG00021: -0.0044099 0.0916262 0.1379461 0.1379461 0.1730197 :EIG00026: 0.2340820 0.2340820 0.2736861 0.2927744 0.3475527 :EIG00031: 0.3563298 0.3563298 0.3945983 0.4766775 0.5779324 :EIG00036: 0.5779324 0.6147272 0.7289690 0.7628562 0.8250482 :EIG00041: 0.8250482 0.8257922 0.9272211 1.0980686 1.1368493 :EIG00046: 1.1368493 1.1625401 1.2070699 1.2198551 1.2198551 :EIG00051: 1.3343328 1.3741193 1.5010620 1.5085692 1.5085692 :EIG00056: 1.6338629 1.6338629 1.6412375 1.7081414 1.7081414 :EIG00061: 1.7565511 1.7741928 1.8150073 1.9703981 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178338 2.00000000 :BAN00025: 25 0.140314 0.206712 2.00000000 :BAN00026: 26 0.181380 0.244967 2.00000000 :BAN00027: 27 0.208323 0.250305 2.00000000 :BAN00028: 28 0.216086 0.296903 2.00000000 :BAN00029: 29 0.222556 0.315628 2.00000000 :BAN00030: 30 0.231445 0.347553 1.95334275 :BAN00031: 31 0.286604 0.366033 1.89424195 :BAN00032: 32 0.286663 0.370069 1.86355571 :BAN00033: 33 0.322252 0.460035 0.17749900 :BAN00034: 34 0.323012 0.484502 0.11136912 :BAN00035: 35 0.403025 0.577932 0.00000000 :BAN00036: 36 0.403059 0.578068 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816279 0.00000000 :BAN00039: 39 0.691226 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153025 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3402 1.2501 1.2233 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.496081 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630564 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129504 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520009342 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444948708 Ry :2S 001: 2S -59.371620570 Ry :2PP001: 2P* -51.073583009 Ry :2P 001: 2P -50.156181378 Ry :3S 001: 3S -6.039760907 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.663 0.000 0.000 550.663 :1S 002: 1S -860.281520392 Ry :2S 002: 2S -108.413576110 Ry :2PP002: 2P* -96.770173264 Ry :2P 002: 2P -94.082883041 Ry :3S 002: 3S -13.170337080 Ry :3PP002: 3P* -9.259285652 Ry :3P 002: 3P -8.890230550 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983120 0.000000 14883.114003 14889.097123 :RTO002: 2 39.161892 0.000000 34991.579710 35030.741602 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515250 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522171 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192740 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522632 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000884 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000100 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000089 :DIS : CHARGE DISTANCE ( 0.0000884 for atom 1 spin 1) 0.0000358 :BIG check (qbig,qrms,qtot) 0.295D-04 0.365D-04 0.358D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000263 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000620 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 219 :INFO : Reduction 0.7303 Expected 0.0155 Next 0.0199 All 0.7327 :INFO : Bounds 0.176D+00 0.200D+00 0.503D+01 0.176D+00 :DIRM : MEMORY 8/8 RESCALE 4.893 RED 0.730 PRED 0.015 NEXT 0.020 :INFO : DMIXM and Projections 0.176D+00 0.199D-01 :DIRP : |BROYD|= 0.866D-04 |PRATT|= 0.938D-04 ANGLE= 12.8 DEGREES :DIRB : |BROYD|= 0.460D-03 |PRATT|= 0.547D-03 ANGLE= 17.0 DEGREES MSEC1 MIXING SCHEME WITH 0.176 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545347 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512038 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299511 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.008 0.000 0.000 -151.008 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -151.008 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -151.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34254E+00 :EFG001: EFG = 0.45223 *10**21 V / m**2 V20 TOT/SRF= 0.39165 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22612 0.00000 0.00000 -0.22612 0.00000 0.00000 0.00000 -0.22612 0.00000 0.00000 -0.22612 0.00000 0.00000 0.00000 0.45223 0.00000 0.00000 0.45223 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59862 *10**21 V / m**2 V20 TOT/SRF= -3.98252 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29931 0.00000 0.00000 2.29931 0.00000 0.00000 0.00000 2.29931 0.00000 0.00000 2.29931 0.00000 0.00000 0.00000 -4.59862 0.00000 0.00000 -4.59862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.714 0.000 0.000 -701.714 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400695E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400695E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046418E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046418E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556804E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556804E-02 :DEN : DENSITY INTEGRALS = -5974.766836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60349 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522509 -3.5522509 -3.5442706 -3.5442706 -3.5426189 :EIG00006: -3.5408092 -2.9732034 -2.9728358 -2.1773578 -2.1773053 :EIG00011: -2.1767663 -2.1766114 -2.1758987 -2.1758987 -2.1757669 :EIG00016: -2.1757669 -2.1747985 -2.1747610 -0.4962462 -0.3967160 :EIG00021: -0.0044100 0.0916274 0.1379443 0.1379443 0.1730213 :EIG00026: 0.2340808 0.2340808 0.2736835 0.2927714 0.3475544 :EIG00031: 0.3563278 0.3563278 0.3945999 0.4766774 0.5779308 :EIG00036: 0.5779308 0.6147271 0.7289694 0.7628551 0.8250486 :EIG00041: 0.8250486 0.8257916 0.9272206 1.0980685 1.1368493 :EIG00046: 1.1368493 1.1625398 1.2070700 1.2198549 1.2198549 :EIG00051: 1.3343326 1.3741190 1.5010625 1.5085691 1.5085691 :EIG00056: 1.6338630 1.6338630 1.6412374 1.7081411 1.7081411 :EIG00061: 1.7565505 1.7741921 1.8150074 1.9703980 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124251 0.178338 2.00000000 :BAN00025: 25 0.140313 0.206710 2.00000000 :BAN00026: 26 0.181380 0.244965 2.00000000 :BAN00027: 27 0.208323 0.250305 2.00000000 :BAN00028: 28 0.216084 0.296900 2.00000000 :BAN00029: 29 0.222556 0.315626 2.00000000 :BAN00030: 30 0.231445 0.347555 1.95334583 :BAN00031: 31 0.286602 0.366031 1.89421880 :BAN00032: 32 0.286662 0.370068 1.86355465 :BAN00033: 33 0.322249 0.460034 0.17751160 :BAN00034: 34 0.323009 0.484502 0.11136913 :BAN00035: 35 0.403024 0.577931 0.00000000 :BAN00036: 36 0.403058 0.578067 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626979 0.816279 0.00000000 :BAN00039: 39 0.691225 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3402 1.2501 1.2233 2.4078 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.493878 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630469 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520067546 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444952579 Ry :2S 001: 2S -59.371624345 Ry :2PP001: 2P* -51.073586824 Ry :2P 001: 2P -50.156185189 Ry :3S 001: 3S -6.039762799 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.702 0.000 0.000 550.702 :1S 002: 1S -860.281521054 Ry :2S 002: 2S -108.413576764 Ry :2PP002: 2P* -96.770173912 Ry :2P 002: 2P -94.082883689 Ry :3S 002: 3S -13.170337961 Ry :3PP002: 3P* -9.259286533 Ry :3P 002: 3P -8.890231435 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983112 0.000000 14883.114047 14889.097159 :RTO002: 2 39.161904 0.000000 34991.579699 35030.741603 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522254 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511946 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545347 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512038 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000738 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000088 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000077 :DIS : CHARGE DISTANCE ( 0.0000738 for atom 1 spin 1) 0.0000301 :BIG check (qbig,qrms,qtot) 0.246D-04 0.305D-04 0.301D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000218 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000513 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.527D+01 :INFO : Number of Memory Steps 8 Skipping 220 :INFO : Reduction 0.8275 Expected 0.0199 Next 0.0331 All 0.8266 :INFO : Bounds 0.213D+00 0.200D+00 0.302D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 5.266 RED 0.827 PRED 0.020 NEXT 0.033 :INFO : DMIXM and Projections 0.200D+00 0.331D-01 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.949D-04 ANGLE= 13.2 DEGREES :DIRB : |BROYD|= 0.219D-02 |PRATT|= 0.514D-03 ANGLE= 17.1 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545620 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522638 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299513 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.012 0.000 0.000 -151.012 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -151.012 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -151.012000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34255E+00 :EFG001: EFG = 0.45999 *10**21 V / m**2 V20 TOT/SRF= 0.39836 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23000 0.00000 0.00000 -0.23000 0.00000 0.00000 0.00000 -0.23000 0.00000 0.00000 -0.23000 0.00000 0.00000 0.00000 0.45999 0.00000 0.00000 0.45999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60020 *10**21 V / m**2 V20 TOT/SRF= -3.98389 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30010 0.00000 0.00000 2.30010 0.00000 0.00000 0.00000 2.30010 0.00000 0.00000 2.30010 0.00000 0.00000 0.00000 -4.60020 0.00000 0.00000 -4.60020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.982 0.000 0.000 -701.982 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400584E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045861E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045861E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556784E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556784E-02 :DEN : DENSITY INTEGRALS = -5974.765874 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522482 -3.5522482 -3.5442680 -3.5442680 -3.5426496 :EIG00006: -3.5408399 -2.9732045 -2.9728369 -2.1773651 -2.1773126 :EIG00011: -2.1767736 -2.1766187 -2.1759052 -2.1759052 -2.1757734 :EIG00016: -2.1757734 -2.1748046 -2.1747671 -0.4962477 -0.3967188 :EIG00021: -0.0044106 0.0916329 0.1379354 0.1379354 0.1730293 :EIG00026: 0.2340748 0.2340748 0.2736711 0.2927570 0.3475623 :EIG00031: 0.3563183 0.3563183 0.3946077 0.4766767 0.5779227 :EIG00036: 0.5779227 0.6147261 0.7289716 0.7628500 0.8250504 :EIG00041: 0.8250504 0.8257888 0.9272184 1.0980685 1.1368495 :EIG00046: 1.1368495 1.1625380 1.2070700 1.2198536 1.2198536 :EIG00051: 1.3343315 1.3741174 1.5010647 1.5085681 1.5085681 :EIG00056: 1.6338636 1.6338636 1.6412368 1.7081398 1.7081398 :EIG00061: 1.7565475 1.7741889 1.8150077 1.9703975 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140307 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216078 0.296886 2.00000000 :BAN00029: 29 0.222558 0.315615 2.00000000 :BAN00030: 30 0.231447 0.347563 1.95336462 :BAN00031: 31 0.286596 0.366023 1.89412276 :BAN00032: 32 0.286658 0.370059 1.86355883 :BAN00033: 33 0.322234 0.460029 0.17758032 :BAN00034: 34 0.322994 0.484501 0.11137346 :BAN00035: 35 0.403018 0.577923 0.00000000 :BAN00036: 36 0.403052 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3403 1.2500 1.2232 2.4079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483365 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630042 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619265 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129499 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520402237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388700872 = 26.1206027717 sum_i Sigma_oo(i)*n(i)/2= 81.5840178558 *n/2= 81.5574287561 :EORB -0.678915661576 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968383 Ry :2S 001: 2S -59.371641757 Ry :2PP001: 2P* -51.073604196 Ry :2P 001: 2P -50.156202562 Ry :3S 001: 3S -6.039771989 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.924 0.000 0.000 550.924 :1S 002: 1S -860.281528884 Ry :2S 002: 2S -108.413583900 Ry :2PP002: 2P* -96.770181132 Ry :2P 002: 2P -94.082890898 Ry :3S 002: 3S -13.170344917 Ry :3PP002: 3P* -9.259293471 Ry :3P 002: 3P -8.890238368 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983069 0.000000 14883.114322 14889.097391 :RTO002: 2 39.161995 0.000000 34991.579680 35030.741675 :RTO003: 3 13.990125 0.000000 0.000000 13.990125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522640 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511913 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192648 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545620 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522638 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000029 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000013 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000013 :DIS : CHARGE DISTANCE ( 0.0000029 for atom 1 spin 1) 0.0000018 :BIG check (qbig,qrms,qtot) 0.967D-06 0.139D-05 0.181D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000015 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000010 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 221 :INFO : Reduction 0.0497 Expected 0.0331 Next 0.9306 All 0.0224 :INFO : Bounds 0.400D+00 0.200D+00 0.107D+00 0.107D+00 :DIRM : MEMORY 8/8 RESCALE 4.687 RED 0.050 PRED 0.033 NEXT 0.931 :INFO : DMIXM and Projections 0.107D+00 0.931D+00 :DIRP : |BROYD|= 0.616D-05 |PRATT|= 0.306D-05 ANGLE= 18.2 DEGREES :DIRB : |BROYD|= 0.107D-04 |PRATT|= 0.617D-05 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.107 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545610 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522640 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192637 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299521 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.058 0.000 0.000 -151.058 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.058 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.058000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34255E+00 :EFG001: EFG = 0.46000 *10**21 V / m**2 V20 TOT/SRF= 0.39837 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23000 0.00000 0.00000 -0.23000 0.00000 0.00000 0.00000 -0.23000 0.00000 0.00000 -0.23000 0.00000 0.00000 0.00000 0.46000 0.00000 0.00000 0.46000 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60035 *10**21 V / m**2 V20 TOT/SRF= -3.98402 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30017 0.00000 0.00000 2.30017 0.00000 0.00000 0.00000 2.30017 0.00000 0.00000 2.30017 0.00000 0.00000 0.00000 -4.60035 0.00000 0.00000 -4.60035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.983 0.000 0.000 -701.983 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400606E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400606E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045848E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045848E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556776E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556776E-02 :DEN : DENSITY INTEGRALS = -5974.765843 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522483 -3.5522483 -3.5442681 -3.5442681 -3.5426501 :EIG00006: -3.5408404 -2.9732045 -2.9728368 -2.1773653 -2.1773128 :EIG00011: -2.1767738 -2.1766190 -2.1759054 -2.1759054 -2.1757736 :EIG00016: -2.1757736 -2.1748048 -2.1747673 -0.4962478 -0.3967189 :EIG00021: -0.0044107 0.0916328 0.1379352 0.1379352 0.1730292 :EIG00026: 0.2340746 0.2340746 0.2736708 0.2927566 0.3475622 :EIG00031: 0.3563181 0.3563181 0.3946076 0.4766766 0.5779226 :EIG00036: 0.5779226 0.6147260 0.7289715 0.7628499 0.8250504 :EIG00041: 0.8250504 0.8257887 0.9272183 1.0980684 1.1368494 :EIG00046: 1.1368494 1.1625380 1.2070700 1.2198536 1.2198536 :EIG00051: 1.3343314 1.3741174 1.5010646 1.5085680 1.5085680 :EIG00056: 1.6338636 1.6338636 1.6412367 1.7081397 1.7081397 :EIG00061: 1.7565474 1.7741888 1.8150077 1.9703974 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140307 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216078 0.296886 2.00000000 :BAN00029: 29 0.222558 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336475 :BAN00031: 31 0.286596 0.366023 1.89412206 :BAN00032: 32 0.286658 0.370059 1.86355893 :BAN00033: 33 0.322234 0.460029 0.17758083 :BAN00034: 34 0.322994 0.484501 0.11137343 :BAN00035: 35 0.403017 0.577923 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494252 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625258 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519870785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968745 Ry :2S 001: 2S -59.371642112 Ry :2PP001: 2P* -51.073604551 Ry :2P 001: 2P -50.156202917 Ry :3S 001: 3S -6.039772242 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.924 0.000 0.000 550.924 :1S 002: 1S -860.281529331 Ry :2S 002: 2S -108.413584305 Ry :2PP002: 2P* -96.770181546 Ry :2P 002: 2P -94.082891311 Ry :3S 002: 3S -13.170345147 Ry :3PP002: 3P* -9.259293700 Ry :3P 002: 3P -8.890238593 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983051 0.000000 14883.114306 14889.097357 :RTO002: 2 39.162422 0.000000 34991.579691 35030.742112 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515390 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521143 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512654 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545610 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522640 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192637 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000666 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000327 :DIS : CHARGE DISTANCE ( 0.0001371 for atom 1 spin 1) 0.0000788 :BIG check (qbig,qrms,qtot) 0.457D-04 0.636D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000606 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001154 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 222 :INFO : Reduction 85.7110 Expected 0.9306 Next 0.0094 All 101.2272 :INFO : Bounds 0.537D-01 0.200D+00 0.106D+02 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.647 RED 85.711 PRED 0.931 NEXT 0.009 :INFO : DMIXM and Projections 0.537D-01 0.942D-02 :DIRP : |BROYD|= 0.112D-04 |PRATT|= 0.626D-04 ANGLE= 135.3 DEGREES :DIRB : |BROYD|= 0.318D-04 |PRATT|= 0.312D-03 ANGLE= 149.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.059 0.000 0.000 -151.059 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.46006 *10**21 V / m**2 V20 TOT/SRF= 0.39842 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23003 0.00000 0.00000 -0.23003 0.00000 0.00000 0.00000 -0.23003 0.00000 0.00000 -0.23003 0.00000 0.00000 0.00000 0.46006 0.00000 0.00000 0.46006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60012 *10**21 V / m**2 V20 TOT/SRF= -3.98382 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30006 0.00000 0.00000 2.30006 0.00000 0.00000 0.00000 2.30006 0.00000 0.00000 2.30006 0.00000 0.00000 0.00000 -4.60012 0.00000 0.00000 -4.60012 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.989 0.000 0.000 -701.989 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400574E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400574E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045864E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045864E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556780E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556780E-02 :DEN : DENSITY INTEGRALS = -5974.765862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522482 -3.5522482 -3.5442680 -3.5442680 -3.5426499 :EIG00006: -3.5408402 -2.9732046 -2.9728370 -2.1773653 -2.1773127 :EIG00011: -2.1767738 -2.1766189 -2.1759054 -2.1759054 -2.1757736 :EIG00016: -2.1757736 -2.1748048 -2.1747673 -0.4962477 -0.3967189 :EIG00021: -0.0044106 0.0916329 0.1379353 0.1379353 0.1730293 :EIG00026: 0.2340747 0.2340747 0.2736709 0.2927568 0.3475623 :EIG00031: 0.3563182 0.3563182 0.3946077 0.4766766 0.5779226 :EIG00036: 0.5779226 0.6147261 0.7289716 0.7628500 0.8250504 :EIG00041: 0.8250504 0.8257888 0.9272184 1.0980684 1.1368495 :EIG00046: 1.1368495 1.1625379 1.2070700 1.2198536 1.2198536 :EIG00051: 1.3343315 1.3741174 1.5010647 1.5085681 1.5085681 :EIG00056: 1.6338636 1.6338636 1.6412369 1.7081398 1.7081398 :EIG00061: 1.7565475 1.7741889 1.8150077 1.9703974 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140307 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216078 0.296886 2.00000000 :BAN00029: 29 0.222558 0.315615 2.00000000 :BAN00030: 30 0.231447 0.347563 1.95336475 :BAN00031: 31 0.286596 0.366023 1.89412205 :BAN00032: 32 0.286658 0.370059 1.86355884 :BAN00033: 33 0.322234 0.460029 0.17758089 :BAN00034: 34 0.322994 0.484501 0.11137347 :BAN00035: 35 0.403018 0.577923 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494274 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625255 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519865398 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968211 Ry :2S 001: 2S -59.371641835 Ry :2PP001: 2P* -51.073604247 Ry :2P 001: 2P -50.156202615 Ry :3S 001: 3S -6.039772106 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.929 0.000 0.000 550.929 :1S 002: 1S -860.281529070 Ry :2S 002: 2S -108.413584061 Ry :2PP002: 2P* -96.770181296 Ry :2P 002: 2P -94.082891062 Ry :3S 002: 3S -13.170345077 Ry :3PP002: 3P* -9.259293631 Ry :3P 002: 3P -8.890238527 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983050 0.000000 14883.114324 14889.097373 :RTO002: 2 39.162424 0.000000 34991.579680 35030.742104 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521137 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193005 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001371 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000673 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0001371 for atom 1 spin 1) 0.0000791 :BIG check (qbig,qrms,qtot) 0.457D-04 0.638D-04 0.791D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000610 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001159 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 223 :INFO : Reduction 1.0059 Expected 0.0094 Next 0.0065 All 1.0049 :INFO : Bounds 0.535D-01 0.200D+00 0.154D+02 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.603 RED 1.006 PRED 0.009 NEXT 0.007 :INFO : DMIXM and Projections 0.535D-01 0.650D-02 :DIRP : |BROYD|= 0.264D-04 |PRATT|= 0.622D-04 ANGLE= 44.7 DEGREES :DIRB : |BROYD|= 0.741D-04 |PRATT|= 0.312D-03 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545586 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511922 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192640 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.060 0.000 0.000 -151.060 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.060 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.060000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45994 *10**21 V / m**2 V20 TOT/SRF= 0.39832 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 0.45994 0.00000 0.00000 0.45994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60067 *10**21 V / m**2 V20 TOT/SRF= -3.98430 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30034 0.00000 0.00000 2.30034 0.00000 0.00000 0.00000 2.30034 0.00000 0.00000 2.30034 0.00000 0.00000 0.00000 -4.60067 0.00000 0.00000 -4.60067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.974 0.000 0.000 -701.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400652E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400652E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045824E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045824E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556770E-02 :DEN : DENSITY INTEGRALS = -5974.765820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522484 -3.5522484 -3.5442682 -3.5442682 -3.5426504 :EIG00006: -3.5408407 -2.9732043 -2.9728367 -2.1773654 -2.1773129 :EIG00011: -2.1767739 -2.1766190 -2.1759055 -2.1759055 -2.1757737 :EIG00016: -2.1757737 -2.1748049 -2.1747674 -0.4962479 -0.3967190 :EIG00021: -0.0044108 0.0916327 0.1379350 0.1379350 0.1730291 :EIG00026: 0.2340745 0.2340745 0.2736705 0.2927563 0.3475621 :EIG00031: 0.3563179 0.3563179 0.3946075 0.4766765 0.5779225 :EIG00036: 0.5779225 0.6147260 0.7289714 0.7628498 0.8250503 :EIG00041: 0.8250503 0.8257885 0.9272182 1.0980684 1.1368493 :EIG00046: 1.1368493 1.1625380 1.2070700 1.2198535 1.2198535 :EIG00051: 1.3343314 1.3741172 1.5010644 1.5085680 1.5085680 :EIG00056: 1.6338635 1.6338635 1.6412365 1.7081396 1.7081396 :EIG00061: 1.7565473 1.7741887 1.8150076 1.9703974 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336485 :BAN00031: 31 0.286596 0.366022 1.89412170 :BAN00032: 32 0.286658 0.370059 1.86355903 :BAN00033: 33 0.322233 0.460029 0.17758100 :BAN00034: 34 0.322994 0.484501 0.11137342 :BAN00035: 35 0.403017 0.577922 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152923 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494191 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625261 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519877695 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969431 Ry :2S 001: 2S -59.371642457 Ry :2PP001: 2P* -51.073604932 Ry :2P 001: 2P -50.156203294 Ry :3S 001: 3S -6.039772414 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.917 0.000 0.000 550.917 :1S 002: 1S -860.281529626 Ry :2S 002: 2S -108.413584588 Ry :2PP002: 2P* -96.770181834 Ry :2P 002: 2P -94.082891598 Ry :3S 002: 3S -13.170345230 Ry :3PP002: 3P* -9.259293781 Ry :3P 002: 3P -8.890238670 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983052 0.000000 14883.114280 14889.097332 :RTO002: 2 39.162419 0.000000 34991.579705 35030.742124 :RTO003: 3 13.990120 0.000000 0.000000 13.990120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515386 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521150 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512650 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193003 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545586 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511922 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192640 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000658 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0001372 for atom 1 spin 1) 0.0000784 :BIG check (qbig,qrms,qtot) 0.457D-04 0.635D-04 0.784D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000600 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001146 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 224 :INFO : Reduction 0.9862 Expected 0.0065 Next 0.0061 All 0.9887 :INFO : Bounds 0.541D-01 0.200D+00 0.164D+02 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.561 RED 0.986 PRED 0.007 NEXT 0.006 :INFO : DMIXM and Projections 0.541D-01 0.608D-02 :DIRP : |BROYD|= 0.744D-05 |PRATT|= 0.613D-04 ANGLE= 40.6 DEGREES :DIRB : |BROYD|= 0.228D-04 |PRATT|= 0.312D-03 ANGLE= 21.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511923 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192642 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.057 0.000 0.000 -151.057 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.057 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45994 *10**21 V / m**2 V20 TOT/SRF= 0.39832 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 0.45994 0.00000 0.00000 0.45994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60081 *10**21 V / m**2 V20 TOT/SRF= -3.98442 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30041 0.00000 0.00000 2.30041 0.00000 0.00000 0.00000 2.30041 0.00000 0.00000 2.30041 0.00000 0.00000 0.00000 -4.60081 0.00000 0.00000 -4.60081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.969 0.000 0.000 -701.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400679E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400679E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556765E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556765E-02 :DEN : DENSITY INTEGRALS = -5974.765831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522483 -3.5522483 -3.5442681 -3.5442681 -3.5426506 :EIG00006: -3.5408409 -2.9732043 -2.9728367 -2.1773653 -2.1773128 :EIG00011: -2.1767738 -2.1766189 -2.1759053 -2.1759053 -2.1757735 :EIG00016: -2.1757735 -2.1748047 -2.1747672 -0.4962479 -0.3967190 :EIG00021: -0.0044108 0.0916327 0.1379350 0.1379350 0.1730292 :EIG00026: 0.2340745 0.2340745 0.2736704 0.2927562 0.3475622 :EIG00031: 0.3563179 0.3563179 0.3946077 0.4766765 0.5779225 :EIG00036: 0.5779225 0.6147260 0.7289714 0.7628497 0.8250503 :EIG00041: 0.8250503 0.8257884 0.9272182 1.0980684 1.1368493 :EIG00046: 1.1368493 1.1625380 1.2070700 1.2198535 1.2198535 :EIG00051: 1.3343314 1.3741172 1.5010644 1.5085680 1.5085680 :EIG00056: 1.6338634 1.6338634 1.6412365 1.7081396 1.7081396 :EIG00061: 1.7565473 1.7741886 1.8150076 1.9703973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336508 :BAN00031: 31 0.286596 0.366022 1.89412082 :BAN00032: 32 0.286658 0.370059 1.86355900 :BAN00033: 33 0.322233 0.460028 0.17758155 :BAN00034: 34 0.322994 0.484501 0.11137355 :BAN00035: 35 0.403017 0.577922 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494106 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625262 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.519873535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969571 Ry :2S 001: 2S -59.371642461 Ry :2PP001: 2P* -51.073604949 Ry :2P 001: 2P -50.156203310 Ry :3S 001: 3S -6.039772404 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.914 0.000 0.000 550.914 :1S 002: 1S -860.281529209 Ry :2S 002: 2S -108.413584246 Ry :2PP002: 2P* -96.770181478 Ry :2P 002: 2P -94.082891244 Ry :3S 002: 3S -13.170345069 Ry :3PP002: 3P* -9.259293622 Ry :3P 002: 3P -8.890238515 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983052 0.000000 14883.114263 14889.097314 :RTO002: 2 39.162418 0.000000 34991.579706 35030.742124 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515394 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521166 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512651 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511923 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192642 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000659 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0001369 for atom 1 spin 1) 0.0000784 :BIG check (qbig,qrms,qtot) 0.456D-04 0.634D-04 0.784D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000597 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001142 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 225 :INFO : Reduction 0.9954 Expected 0.0061 Next 0.0069 All 0.9963 :INFO : Bounds 0.543D-01 0.200D+00 0.146D+02 0.543D-01 :DIRM : MEMORY 8/8 RESCALE 4.520 RED 0.995 PRED 0.006 NEXT 0.007 :INFO : DMIXM and Projections 0.543D-01 0.687D-02 :DIRP : |BROYD|= 0.327D-05 |PRATT|= 0.606D-04 ANGLE= 27.4 DEGREES :DIRB : |BROYD|= 0.148D-04 |PRATT|= 0.312D-03 ANGLE= 17.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511924 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304135 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.055 0.000 0.000 -151.055 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.055 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.055000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45995 *10**21 V / m**2 V20 TOT/SRF= 0.39832 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 0.45995 0.00000 0.00000 0.45995 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60085 *10**21 V / m**2 V20 TOT/SRF= -3.98446 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30043 0.00000 0.00000 2.30043 0.00000 0.00000 0.00000 2.30043 0.00000 0.00000 2.30043 0.00000 0.00000 0.00000 -4.60085 0.00000 0.00000 -4.60085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.965 0.000 0.000 -701.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400684E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400684E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045812E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556770E-02 :DEN : DENSITY INTEGRALS = -5974.765850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522482 -3.5522482 -3.5442680 -3.5442680 -3.5426505 :EIG00006: -3.5408408 -2.9732044 -2.9728368 -2.1773651 -2.1773126 :EIG00011: -2.1767736 -2.1766187 -2.1759052 -2.1759052 -2.1757734 :EIG00016: -2.1757734 -2.1748045 -2.1747670 -0.4962479 -0.3967189 :EIG00021: -0.0044108 0.0916328 0.1379351 0.1379351 0.1730293 :EIG00026: 0.2340745 0.2340745 0.2736705 0.2927563 0.3475623 :EIG00031: 0.3563180 0.3563180 0.3946077 0.4766766 0.5779225 :EIG00036: 0.5779225 0.6147260 0.7289714 0.7628497 0.8250503 :EIG00041: 0.8250503 0.8257884 0.9272182 1.0980684 1.1368493 :EIG00046: 1.1368493 1.1625380 1.2070700 1.2198535 1.2198535 :EIG00051: 1.3343314 1.3741172 1.5010644 1.5085680 1.5085680 :EIG00056: 1.6338634 1.6338634 1.6412365 1.7081396 1.7081396 :EIG00061: 1.7565473 1.7741886 1.8150077 1.9703973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336512 :BAN00031: 31 0.286596 0.366022 1.89412080 :BAN00032: 32 0.286658 0.370059 1.86355895 :BAN00033: 33 0.322233 0.460029 0.17758152 :BAN00034: 34 0.322994 0.484501 0.11137361 :BAN00035: 35 0.403017 0.577923 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494117 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625264 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519868714 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969511 Ry :2S 001: 2S -59.371642320 Ry :2PP001: 2P* -51.073604816 Ry :2P 001: 2P -50.156203176 Ry :3S 001: 3S -6.039772284 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.912 0.000 0.000 550.912 :1S 002: 1S -860.281528867 Ry :2S 002: 2S -108.413583948 Ry :2PP002: 2P* -96.770181172 Ry :2P 002: 2P -94.082890938 Ry :3S 002: 3S -13.170344883 Ry :3PP002: 3P* -9.259293437 Ry :3P 002: 3P -8.890238332 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983052 0.000000 14883.114261 14889.097312 :RTO002: 2 39.162416 0.000000 34991.579702 35030.742118 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515396 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521143 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512650 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511924 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000657 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0001372 for atom 1 spin 1) 0.0000785 :BIG check (qbig,qrms,qtot) 0.457D-04 0.635D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000596 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001139 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.448D+01 :INFO : Number of Memory Steps 8 Skipping 226 :INFO : Reduction 0.9977 Expected 0.0069 Next 0.0069 All 0.9974 :INFO : Bounds 0.544D-01 0.200D+00 0.145D+02 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.479 RED 0.998 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.544D-01 0.690D-02 :DIRP : |BROYD|= 0.606D-06 |PRATT|= 0.601D-04 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.308D-05 |PRATT|= 0.311D-03 ANGLE= 24.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522647 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511925 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192641 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304137 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.053 0.000 0.000 -151.053 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.053 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45994 *10**21 V / m**2 V20 TOT/SRF= 0.39832 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 -0.22997 0.00000 0.00000 -0.22997 0.00000 0.00000 0.00000 0.45994 0.00000 0.00000 0.45994 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60085 *10**21 V / m**2 V20 TOT/SRF= -3.98445 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30042 0.00000 0.00000 2.30042 0.00000 0.00000 0.00000 2.30042 0.00000 0.00000 2.30042 0.00000 0.00000 0.00000 -4.60085 0.00000 0.00000 -4.60085 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.966 0.000 0.000 -701.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400683E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400683E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556770E-02 :DEN : DENSITY INTEGRALS = -5974.765850 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522482 -3.5522482 -3.5442679 -3.5442679 -3.5426504 :EIG00006: -3.5408407 -2.9732044 -2.9728367 -2.1773652 -2.1773126 :EIG00011: -2.1767737 -2.1766188 -2.1759052 -2.1759052 -2.1757734 :EIG00016: -2.1757734 -2.1748046 -2.1747671 -0.4962479 -0.3967190 :EIG00021: -0.0044108 0.0916327 0.1379351 0.1379351 0.1730293 :EIG00026: 0.2340745 0.2340745 0.2736705 0.2927563 0.3475623 :EIG00031: 0.3563180 0.3563180 0.3946078 0.4766766 0.5779225 :EIG00036: 0.5779225 0.6147260 0.7289714 0.7628497 0.8250503 :EIG00041: 0.8250503 0.8257884 0.9272182 1.0980684 1.1368492 :EIG00046: 1.1368492 1.1625380 1.2070700 1.2198535 1.2198535 :EIG00051: 1.3343314 1.3741172 1.5010644 1.5085680 1.5085680 :EIG00056: 1.6338634 1.6338634 1.6412365 1.7081396 1.7081396 :EIG00061: 1.7565473 1.7741886 1.8150077 1.9703973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244958 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336511 :BAN00031: 31 0.286596 0.366022 1.89412085 :BAN00032: 32 0.286658 0.370059 1.86355895 :BAN00033: 33 0.322233 0.460029 0.17758146 :BAN00034: 34 0.322994 0.484501 0.11137363 :BAN00035: 35 0.403017 0.577923 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494124 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625265 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999995 :SUM : SUM OF EIGENVALUES = -94.519870225 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969402 Ry :2S 001: 2S -59.371642230 Ry :2PP001: 2P* -51.073604723 Ry :2P 001: 2P -50.156203084 Ry :3S 001: 3S -6.039772247 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.912 0.000 0.000 550.912 :1S 002: 1S -860.281528943 Ry :2S 002: 2S -108.413584015 Ry :2PP002: 2P* -96.770181240 Ry :2P 002: 2P -94.082891007 Ry :3S 002: 3S -13.170344918 Ry :3PP002: 3P* -9.259293472 Ry :3P 002: 3P -8.890238366 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983052 0.000000 14883.114260 14889.097312 :RTO002: 2 39.162416 0.000000 34991.579703 35030.742119 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521125 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512649 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193004 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522647 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511925 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192641 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001377 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000656 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000324 :DIS : CHARGE DISTANCE ( 0.0001377 for atom 1 spin 1) 0.0000786 :BIG check (qbig,qrms,qtot) 0.459D-04 0.636D-04 0.786D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000596 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001138 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 227 :INFO : Reduction 0.9998 Expected 0.0069 Next 0.0051 All 0.9995 :INFO : Bounds 0.544D-01 0.200D+00 0.197D+02 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 1.000 PRED 0.007 NEXT 0.005 :INFO : DMIXM and Projections 0.544D-01 0.507D-02 :DIRP : |BROYD|= 0.159D-04 |PRATT|= 0.596D-04 ANGLE= 55.7 DEGREES :DIRB : |BROYD|= 0.459D-04 |PRATT|= 0.311D-03 ANGLE= 33.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.054 0.000 0.000 -151.054 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.054 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45964 *10**21 V / m**2 V20 TOT/SRF= 0.39806 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 0.45964 0.00000 0.00000 0.45964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60082 *10**21 V / m**2 V20 TOT/SRF= -3.98443 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30041 0.00000 0.00000 2.30041 0.00000 0.00000 0.00000 2.30041 0.00000 0.00000 2.30041 0.00000 0.00000 0.00000 -4.60082 0.00000 0.00000 -4.60082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.972 0.000 0.000 -701.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556710E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556710E-02 :DEN : DENSITY INTEGRALS = -5974.765800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522482 -3.5522482 -3.5442680 -3.5442680 -3.5426507 :EIG00006: -3.5408411 -2.9732040 -2.9728364 -2.1773660 -2.1773135 :EIG00011: -2.1767745 -2.1766196 -2.1759061 -2.1759061 -2.1757743 :EIG00016: -2.1757743 -2.1748055 -2.1747680 -0.4962483 -0.3967194 :EIG00021: -0.0044111 0.0916325 0.1379348 0.1379348 0.1730291 :EIG00026: 0.2340742 0.2340742 0.2736702 0.2927560 0.3475622 :EIG00031: 0.3563178 0.3563178 0.3946077 0.4766763 0.5779223 :EIG00036: 0.5779223 0.6147258 0.7289712 0.7628495 0.8250501 :EIG00041: 0.8250501 0.8257882 0.9272180 1.0980683 1.1368492 :EIG00046: 1.1368492 1.1625380 1.2070697 1.2198533 1.2198533 :EIG00051: 1.3343313 1.3741171 1.5010641 1.5085677 1.5085677 :EIG00056: 1.6338633 1.6338633 1.6412362 1.7081395 1.7081395 :EIG00061: 1.7565471 1.7741885 1.8150075 1.9703972 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244957 2.00000000 :BAN00027: 27 0.208321 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336532 :BAN00031: 31 0.286595 0.366022 1.89412025 :BAN00032: 32 0.286658 0.370059 1.86355893 :BAN00033: 33 0.322233 0.460028 0.17758172 :BAN00034: 34 0.322994 0.484500 0.11137377 :BAN00035: 35 0.403017 0.577922 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494050 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625285 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519894290 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968255 Ry :2S 001: 2S -59.371641578 Ry :2PP001: 2P* -51.073603995 Ry :2P 001: 2P -50.156202362 Ry :3S 001: 3S -6.039772370 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.918 0.000 0.000 550.918 :1S 002: 1S -860.281530241 Ry :2S 002: 2S -108.413585221 Ry :2PP002: 2P* -96.770182462 Ry :2P 002: 2P -94.082892226 Ry :3S 002: 3S -13.170345830 Ry :3PP002: 3P* -9.259294379 Ry :3P 002: 3P -8.890239266 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983053 0.000000 14883.114203 14889.097256 :RTO002: 2 39.162425 0.000000 34991.579738 35030.742163 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515393 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521140 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512659 :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= 6.7545560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000669 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0001370 for atom 1 spin 1) 0.0000784 :BIG check (qbig,qrms,qtot) 0.457D-04 0.636D-04 0.784D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000591 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001131 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 228 :INFO : Reduction 0.9924 Expected 0.0051 Next 0.0053 All 0.9931 :INFO : Bounds 0.548D-01 0.200D+00 0.188D+02 0.548D-01 :DIRM : MEMORY 8/8 RESCALE 4.399 RED 0.992 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.548D-01 0.533D-02 :DIRP : |BROYD|= 0.244D-05 |PRATT|= 0.590D-04 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.117D-04 |PRATT|= 0.311D-03 ANGLE= 14.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.054 0.000 0.000 -151.054 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.054 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34255E+00 :EFG001: EFG = 0.45964 *10**21 V / m**2 V20 TOT/SRF= 0.39806 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 0.45964 0.00000 0.00000 0.45964 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60084 *10**21 V / m**2 V20 TOT/SRF= -3.98444 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30042 0.00000 0.00000 2.30042 0.00000 0.00000 0.00000 2.30042 0.00000 0.00000 2.30042 0.00000 0.00000 0.00000 -4.60084 0.00000 0.00000 -4.60084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.971 0.000 0.000 -701.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400733E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400733E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556711E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556711E-02 :DEN : DENSITY INTEGRALS = -5974.765810 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522482 -3.5522482 -3.5442679 -3.5442679 -3.5426507 :EIG00006: -3.5408410 -2.9732041 -2.9728364 -2.1773659 -2.1773134 :EIG00011: -2.1767744 -2.1766195 -2.1759060 -2.1759060 -2.1757742 :EIG00016: -2.1757742 -2.1748054 -2.1747679 -0.4962483 -0.3967193 :EIG00021: -0.0044111 0.0916325 0.1379348 0.1379348 0.1730291 :EIG00026: 0.2340742 0.2340742 0.2736702 0.2927560 0.3475622 :EIG00031: 0.3563178 0.3563178 0.3946077 0.4766763 0.5779223 :EIG00036: 0.5779223 0.6147258 0.7289712 0.7628495 0.8250501 :EIG00041: 0.8250501 0.8257882 0.9272180 1.0980683 1.1368491 :EIG00046: 1.1368491 1.1625380 1.2070697 1.2198534 1.2198534 :EIG00051: 1.3343313 1.3741171 1.5010641 1.5085677 1.5085677 :EIG00056: 1.6338633 1.6338633 1.6412362 1.7081395 1.7081395 :EIG00061: 1.7565471 1.7741885 1.8150076 1.9703972 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244957 2.00000000 :BAN00027: 27 0.208321 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315615 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336533 :BAN00031: 31 0.286595 0.366022 1.89412026 :BAN00032: 32 0.286658 0.370059 1.86355891 :BAN00033: 33 0.322233 0.460028 0.17758169 :BAN00034: 34 0.322994 0.484501 0.11137380 :BAN00035: 35 0.403017 0.577922 0.00000000 :BAN00036: 36 0.403052 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152920 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494051 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625287 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999995 :SUM : SUM OF EIGENVALUES = -94.519893083 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968222 Ry :2S 001: 2S -59.371641504 Ry :2PP001: 2P* -51.073603925 Ry :2P 001: 2P -50.156202292 Ry :3S 001: 3S -6.039772325 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.917 0.000 0.000 550.917 :1S 002: 1S -860.281530044 Ry :2S 002: 2S -108.413585050 Ry :2PP002: 2P* -96.770182286 Ry :2P 002: 2P -94.082892051 Ry :3S 002: 3S -13.170345724 Ry :3PP002: 3P* -9.259294274 Ry :3P 002: 3P -8.890239163 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983053 0.000000 14883.114202 14889.097255 :RTO002: 2 39.162423 0.000000 34991.579735 35030.742159 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515391 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521120 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193000 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001375 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0001375 for atom 1 spin 1) 0.0000785 :BIG check (qbig,qrms,qtot) 0.458D-04 0.637D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000590 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001128 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 229 :INFO : Reduction 0.9982 Expected 0.0053 Next 0.0049 All 0.9980 :INFO : Bounds 0.549D-01 0.200D+00 0.204D+02 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.360 RED 0.998 PRED 0.005 NEXT 0.005 :INFO : DMIXM and Projections 0.549D-01 0.490D-02 :DIRP : |BROYD|= 0.120D-05 |PRATT|= 0.585D-04 ANGLE= 142.7 DEGREES :DIRB : |BROYD|= 0.524D-05 |PRATT|= 0.311D-03 ANGLE= 151.0 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545557 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522652 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511919 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304138 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.054 0.000 0.000 -151.054 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.054 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34255E+00 :EFG001: EFG = 0.45965 *10**21 V / m**2 V20 TOT/SRF= 0.39807 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 -0.22982 0.00000 0.00000 -0.22982 0.00000 0.00000 0.00000 0.45965 0.00000 0.00000 0.45965 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60082 *10**21 V / m**2 V20 TOT/SRF= -3.98443 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30041 0.00000 0.00000 2.30041 0.00000 0.00000 0.00000 2.30041 0.00000 0.00000 2.30041 0.00000 0.00000 0.00000 -4.60082 0.00000 0.00000 -4.60082 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.973 0.000 0.000 -701.973 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045818E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045818E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556709E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556709E-02 :DEN : DENSITY INTEGRALS = -5974.765804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60347 -0.76722 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522483 -3.5522483 -3.5442680 -3.5442680 -3.5426508 :EIG00006: -3.5408411 -2.9732041 -2.9728364 -2.1773659 -2.1773134 :EIG00011: -2.1767744 -2.1766195 -2.1759060 -2.1759060 -2.1757742 :EIG00016: -2.1757742 -2.1748054 -2.1747679 -0.4962483 -0.3967193 :EIG00021: -0.0044111 0.0916325 0.1379348 0.1379348 0.1730291 :EIG00026: 0.2340742 0.2340742 0.2736702 0.2927559 0.3475622 :EIG00031: 0.3563178 0.3563178 0.3946077 0.4766763 0.5779223 :EIG00036: 0.5779223 0.6147258 0.7289712 0.7628495 0.8250501 :EIG00041: 0.8250501 0.8257882 0.9272180 1.0980683 1.1368491 :EIG00046: 1.1368491 1.1625379 1.2070697 1.2198533 1.2198533 :EIG00051: 1.3343313 1.3741171 1.5010640 1.5085677 1.5085677 :EIG00056: 1.6338633 1.6338633 1.6412362 1.7081395 1.7081395 :EIG00061: 1.7565471 1.7741884 1.8150075 1.9703972 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140306 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244957 2.00000000 :BAN00027: 27 0.208321 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222557 0.315614 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336533 :BAN00031: 31 0.286595 0.366022 1.89412020 :BAN00032: 32 0.286658 0.370059 1.86355895 :BAN00033: 33 0.322233 0.460028 0.17758176 :BAN00034: 34 0.322994 0.484500 0.11137376 :BAN00035: 35 0.403017 0.577922 0.00000000 :BAN00036: 36 0.403051 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691219 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152922 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3386 1.2495 1.2234 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494034 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625285 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519893793 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968329 Ry :2S 001: 2S -59.371641622 Ry :2PP001: 2P* -51.073604043 Ry :2P 001: 2P -50.156202410 Ry :3S 001: 3S -6.039772410 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.919 0.000 0.000 550.919 :1S 002: 1S -860.281530073 Ry :2S 002: 2S -108.413585072 Ry :2PP002: 2P* -96.770182310 Ry :2P 002: 2P -94.082892074 Ry :3S 002: 3S -13.170345735 Ry :3PP002: 3P* -9.259294286 Ry :3P 002: 3P -8.890239174 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983054 0.000000 14883.114205 14889.097259 :RTO002: 2 39.162423 0.000000 34991.579734 35030.742158 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515392 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521142 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512657 :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= 6.7545557 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522652 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511919 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001370 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000667 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000312 :DIS : CHARGE DISTANCE ( 0.0001370 for atom 1 spin 1) 0.0000783 :BIG check (qbig,qrms,qtot) 0.457D-04 0.635D-04 0.783D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000590 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001129 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.477D+01 :INFO : Number of Memory Steps 8 Skipping 230 :INFO : Reduction 1.0005 Expected 0.0049 Next 0.1572 All 1.0008 :INFO : Bounds 0.549D-01 0.200D+00 0.636D+00 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.769 RED 1.001 PRED 0.005 NEXT 0.157 :INFO : DMIXM and Projections 0.549D-01 0.157D+00 :DIRP : |BROYD|= 0.141D-02 |PRATT|= 0.639D-04 ANGLE= 32.2 DEGREES :DIRB : |BROYD|= 0.545D-02 |PRATT|= 0.312D-03 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7543305 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522943 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192997 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304136 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.054 0.000 0.000 -151.054 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.054 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.054000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34251E+00 :EFG001: EFG = 0.45251 *10**21 V / m**2 V20 TOT/SRF= 0.39188 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22625 0.00000 0.00000 -0.22625 0.00000 0.00000 0.00000 -0.22625 0.00000 0.00000 -0.22625 0.00000 0.00000 0.00000 0.45251 0.00000 0.00000 0.45251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60903 *10**21 V / m**2 V20 TOT/SRF= -3.99153 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30451 0.00000 0.00000 2.30451 0.00000 0.00000 0.00000 2.30451 0.00000 0.00000 2.30451 0.00000 0.00000 0.00000 -4.60903 0.00000 0.00000 -4.60903 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.089 0.000 0.000 -702.089 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403997E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403997E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045693E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045693E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555056E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555056E-02 :DEN : DENSITY INTEGRALS = -5974.766526 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37067 -0.60351 -0.76716 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522530 -3.5522530 -3.5442725 -3.5442725 -3.5426838 :EIG00006: -3.5408741 -2.9732002 -2.9728326 -2.1773487 -2.1772961 :EIG00011: -2.1767570 -2.1766021 -2.1758891 -2.1758891 -2.1757572 :EIG00016: -2.1757572 -2.1747891 -2.1747516 -0.4962613 -0.3967269 :EIG00021: -0.0044260 0.0916142 0.1379166 0.1379166 0.1730168 :EIG00026: 0.2340601 0.2340601 0.2736442 0.2927229 0.3475533 :EIG00031: 0.3563015 0.3563015 0.3946034 0.4766706 0.5779164 :EIG00036: 0.5779164 0.6147161 0.7289569 0.7628305 0.8250399 :EIG00041: 0.8250399 0.8257684 0.9272064 1.0980636 1.1368363 :EIG00046: 1.1368363 1.1625321 1.2070647 1.2198465 1.2198465 :EIG00051: 1.3343282 1.3741082 1.5010462 1.5085605 1.5085605 :EIG00056: 1.6338538 1.6338538 1.6412093 1.7081248 1.7081248 :EIG00061: 1.7565318 1.7741702 1.8150020 1.9703898 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124236 0.178325 2.00000000 :BAN00025: 25 0.140292 0.206688 2.00000000 :BAN00026: 26 0.181364 0.244942 2.00000000 :BAN00027: 27 0.208310 0.250290 2.00000000 :BAN00028: 28 0.216054 0.296855 2.00000000 :BAN00029: 29 0.222536 0.315590 2.00000000 :BAN00030: 30 0.231427 0.347554 1.95337679 :BAN00031: 31 0.286569 0.366005 1.89408355 :BAN00032: 32 0.286634 0.370042 1.86356753 :BAN00033: 33 0.322214 0.460016 0.17759660 :BAN00034: 34 0.322975 0.484492 0.11137553 :BAN00035: 35 0.402999 0.577916 0.00000000 :BAN00036: 36 0.403034 0.578052 0.00000000 :BAN00037: 37 0.614716 0.793140 0.00000000 :BAN00038: 38 0.626972 0.816266 0.00000000 :BAN00039: 39 0.691211 0.862970 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152997 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1455 4.3358 0.0000 1.3387 1.2495 1.2233 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.486468 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625956 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520154462 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9347130932 = 26.1201826136 sum_i Sigma_oo(i)*n(i)/2= 81.5813626214 *n/2= 81.5883621347 :EORB -0.684073851658 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968790 Ry :2S 001: 2S -59.371634001 Ry :2PP001: 2P* -51.073596700 Ry :2P 001: 2P -50.156195037 Ry :3S 001: 3S -6.039785039 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.040 0.000 0.000 551.040 :1S 002: 1S -860.281495542 Ry :2S 002: 2S -108.413556185 Ry :2PP002: 2P* -96.770152395 Ry :2P 002: 2P -94.082862295 Ry :3S 002: 3S -13.170327240 Ry :3PP002: 3P* -9.259275984 Ry :3P 002: 3P -8.890221086 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983264 0.000000 14883.113201 14889.096466 :RTO002: 2 39.162048 0.000000 34991.579282 35030.741330 :RTO003: 3 13.990106 0.000000 0.000000 13.990106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515221 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521889 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512157 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7543305 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522943 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192997 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000861 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0000861 for atom 1 spin 1) 0.0000412 :BIG check (qbig,qrms,qtot) 0.287D-04 0.368D-04 0.412D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88466 DISTAN 0.0000329 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000155 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.413D+01 :INFO : Number of Memory Steps 8 Skipping 231 :INFO : Reduction 0.4057 Expected 0.1572 Next 0.9709 All 0.1680 :INFO : Bounds 0.110D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.131 RED 0.406 PRED 0.157 NEXT 0.971 :INFO : DMIXM and Projections 0.103D+00 0.971D+00 :DIRP : |BROYD|= 0.577D-04 |PRATT|= 0.579D-04 ANGLE= 7.6 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.979D-04 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7543577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522839 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512395 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192977 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304149 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.049 0.000 0.000 -151.049 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.049 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.049000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34251E+00 :EFG001: EFG = 0.45380 *10**21 V / m**2 V20 TOT/SRF= 0.39300 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22690 0.00000 0.00000 -0.22690 0.00000 0.00000 0.00000 -0.22690 0.00000 0.00000 -0.22690 0.00000 0.00000 0.00000 0.45380 0.00000 0.00000 0.45380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60767 *10**21 V / m**2 V20 TOT/SRF= -3.99036 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30384 0.00000 0.00000 2.30384 0.00000 0.00000 0.00000 2.30384 0.00000 0.00000 2.30384 0.00000 0.00000 0.00000 -4.60767 0.00000 0.00000 -4.60767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.122 0.000 0.000 -702.122 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403677E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403677E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045831E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045831E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555205E-02 :DEN : DENSITY INTEGRALS = -5974.766160 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37068 -0.60352 -0.76716 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522582 -3.5522582 -3.5442778 -3.5442778 -3.5426890 :EIG00006: -3.5408793 -2.9731981 -2.9728305 -2.1773496 -2.1772971 :EIG00011: -2.1767579 -2.1766030 -2.1758901 -2.1758901 -2.1757583 :EIG00016: -2.1757583 -2.1747901 -2.1747526 -0.4962607 -0.3967262 :EIG00021: -0.0044255 0.0916124 0.1379143 0.1379143 0.1730129 :EIG00026: 0.2340590 0.2340590 0.2736413 0.2927190 0.3475486 :EIG00031: 0.3562990 0.3562990 0.3945986 0.4766712 0.5779155 :EIG00036: 0.5779155 0.6147169 0.7289557 0.7628303 0.8250409 :EIG00041: 0.8250409 0.8257690 0.9272073 1.0980657 1.1368374 :EIG00046: 1.1368374 1.1625324 1.2070654 1.2198474 1.2198474 :EIG00051: 1.3343291 1.3741091 1.5010473 1.5085616 1.5085616 :EIG00056: 1.6338552 1.6338552 1.6412093 1.7081249 1.7081249 :EIG00061: 1.7565327 1.7741706 1.8150020 1.9703917 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178325 2.00000000 :BAN00025: 25 0.140292 0.206686 2.00000000 :BAN00026: 26 0.181363 0.244940 2.00000000 :BAN00027: 27 0.208308 0.250286 2.00000000 :BAN00028: 28 0.216051 0.296851 2.00000000 :BAN00029: 29 0.222535 0.315587 2.00000000 :BAN00030: 30 0.231427 0.347549 1.95337293 :BAN00031: 31 0.286565 0.366003 1.89409531 :BAN00032: 32 0.286630 0.370040 1.86357041 :BAN00033: 33 0.322210 0.460014 0.17759086 :BAN00034: 34 0.322971 0.484492 0.11137048 :BAN00035: 35 0.402996 0.577916 0.00000000 :BAN00036: 36 0.403030 0.578051 0.00000000 :BAN00037: 37 0.614717 0.793141 0.00000000 :BAN00038: 38 0.626973 0.816266 0.00000000 :BAN00039: 39 0.691211 0.862970 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153097 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.433862 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630291 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619260 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520885648 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975016 Ry :2S 001: 2S -59.371641060 Ry :2PP001: 2P* -51.073603729 Ry :2P 001: 2P -50.156202070 Ry :3S 001: 3S -6.039790394 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.049 0.000 0.000 551.049 :1S 002: 1S -860.281499933 Ry :2S 002: 2S -108.413559643 Ry :2PP002: 2P* -96.770156038 Ry :2P 002: 2P -94.082865913 Ry :3S 002: 3S -13.170328409 Ry :3PP002: 3P* -9.259277126 Ry :3P 002: 3P -8.890222184 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983175 0.000000 14883.113370 14889.096545 :RTO002: 2 39.160969 0.000000 34991.579319 35030.740289 :RTO003: 3 13.990100 0.000000 0.000000 13.990100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514989 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522893 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511506 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192603 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7543577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522839 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512395 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192977 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001074 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000718 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000341 :DIS : CHARGE DISTANCE ( 0.0001074 for atom 1 spin 1) 0.0000711 :BIG check (qbig,qrms,qtot) 0.358D-04 0.545D-04 0.711D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88469 DISTAN 0.0000365 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000719 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 232 :INFO : Reduction 3.3628 Expected 0.9709 Next 0.2577 All 3.7843 :INFO : Bounds 0.515D-01 0.200D+00 0.388D+00 0.515D-01 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 3.363 PRED 0.971 NEXT 0.258 :INFO : DMIXM and Projections 0.515D-01 0.258D+00 :DIRP : |BROYD|= 0.314D-04 |PRATT|= 0.322D-04 ANGLE= 115.0 DEGREES :DIRB : |BROYD|= 0.506D-04 |PRATT|= 0.185D-03 ANGLE= 102.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7543427 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522892 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512408 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192986 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305339 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.073 0.000 0.000 -151.073 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.073 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.073000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34251E+00 :EFG001: EFG = 0.45319 *10**21 V / m**2 V20 TOT/SRF= 0.39247 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22660 0.00000 0.00000 -0.22660 0.00000 0.00000 0.00000 -0.22660 0.00000 0.00000 -0.22660 0.00000 0.00000 0.00000 0.45319 0.00000 0.00000 0.45319 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60848 *10**21 V / m**2 V20 TOT/SRF= -3.99106 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30424 0.00000 0.00000 2.30424 0.00000 0.00000 0.00000 2.30424 0.00000 0.00000 2.30424 0.00000 0.00000 0.00000 -4.60848 0.00000 0.00000 -4.60848 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.103 0.000 0.000 -702.103 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045754E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045754E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555141E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555141E-02 :DEN : DENSITY INTEGRALS = -5974.766349 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37068 -0.60352 -0.76716 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522558 -3.5522558 -3.5442754 -3.5442754 -3.5426867 :EIG00006: -3.5408770 -2.9731992 -2.9728316 -2.1773488 -2.1772962 :EIG00011: -2.1767571 -2.1766022 -2.1758892 -2.1758892 -2.1757574 :EIG00016: -2.1757574 -2.1747892 -2.1747517 -0.4962610 -0.3967265 :EIG00021: -0.0044258 0.0916132 0.1379153 0.1379153 0.1730147 :EIG00026: 0.2340595 0.2340595 0.2736425 0.2927207 0.3475507 :EIG00031: 0.3563001 0.3563001 0.3946008 0.4766709 0.5779159 :EIG00036: 0.5779159 0.6147165 0.7289562 0.7628303 0.8250403 :EIG00041: 0.8250403 0.8257686 0.9272069 1.0980646 1.1368368 :EIG00046: 1.1368368 1.1625322 1.2070651 1.2198470 1.2198470 :EIG00051: 1.3343287 1.3741086 1.5010467 1.5085611 1.5085611 :EIG00056: 1.6338545 1.6338545 1.6412092 1.7081248 1.7081248 :EIG00061: 1.7565322 1.7741703 1.8150019 1.9703908 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124236 0.178325 2.00000000 :BAN00025: 25 0.140292 0.206687 2.00000000 :BAN00026: 26 0.181363 0.244941 2.00000000 :BAN00027: 27 0.208309 0.250288 2.00000000 :BAN00028: 28 0.216052 0.296853 2.00000000 :BAN00029: 29 0.222536 0.315588 2.00000000 :BAN00030: 30 0.231427 0.347552 1.95337476 :BAN00031: 31 0.286567 0.366004 1.89408973 :BAN00032: 32 0.286631 0.370041 1.86356912 :BAN00033: 33 0.322212 0.460015 0.17759356 :BAN00034: 34 0.322973 0.484492 0.11137283 :BAN00035: 35 0.402997 0.577916 0.00000000 :BAN00036: 36 0.403032 0.578052 0.00000000 :BAN00037: 37 0.614717 0.793141 0.00000000 :BAN00038: 38 0.626973 0.816266 0.00000000 :BAN00039: 39 0.691211 0.862970 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153081 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.433862 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630291 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619263 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129487 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520822530 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444972757 Ry :2S 001: 2S -59.371638063 Ry :2PP001: 2P* -51.073600788 Ry :2P 001: 2P -50.156199124 Ry :3S 001: 3S -6.039787957 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.042 0.000 0.000 551.042 :1S 002: 1S -860.281497186 Ry :2S 002: 2S -108.413557414 Ry :2PP002: 2P* -96.770153709 Ry :2P 002: 2P -94.082863597 Ry :3S 002: 3S -13.170327411 Ry :3PP002: 3P* -9.259276143 Ry :3P 002: 3P -8.890221225 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983171 0.000000 14883.113297 14889.096468 :RTO002: 2 39.160960 0.000000 34991.579290 35030.740250 :RTO003: 3 13.990105 0.000000 0.000000 13.990105 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515159 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522732 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511550 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192633 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7543427 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522892 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512408 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192986 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001162 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000685 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000323 :DIS : CHARGE DISTANCE ( 0.0001162 for atom 1 spin 1) 0.0000723 :BIG check (qbig,qrms,qtot) 0.387D-04 0.566D-04 0.723D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88468 DISTAN 0.0000372 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000728 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 233 :INFO : Reduction 1.0161 Expected 0.2577 Next 0.2119 All 1.0129 :INFO : Bounds 0.508D-01 0.200D+00 0.472D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 1.016 PRED 0.258 NEXT 0.212 :INFO : DMIXM and Projections 0.508D-01 0.212D+00 :DIRP : |BROYD|= 0.809D-04 |PRATT|= 0.324D-04 ANGLE= 61.1 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.185D-03 ANGLE= 71.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7543829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522767 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512356 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192962 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305335 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.061 0.000 0.000 -151.061 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34251E+00 :EFG001: EFG = 0.45465 *10**21 V / m**2 V20 TOT/SRF= 0.39374 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22732 0.00000 0.00000 -0.22732 0.00000 0.00000 0.00000 -0.22732 0.00000 0.00000 -0.22732 0.00000 0.00000 0.00000 0.45465 0.00000 0.00000 0.45465 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60618 *10**21 V / m**2 V20 TOT/SRF= -3.98907 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30309 0.00000 0.00000 2.30309 0.00000 0.00000 0.00000 2.30309 0.00000 0.00000 2.30309 0.00000 0.00000 0.00000 -4.60618 0.00000 0.00000 -4.60618 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.133 0.000 0.000 -702.133 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403393E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403393E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045983E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045983E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555289E-02 :DEN : DENSITY INTEGRALS = -5974.765994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37069 -0.60352 -0.76716 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522586 -3.5522586 -3.5442782 -3.5442782 -3.5426892 :EIG00006: -3.5408795 -2.9731967 -2.9728291 -2.1773520 -2.1772995 :EIG00011: -2.1767603 -2.1766055 -2.1758927 -2.1758927 -2.1757609 :EIG00016: -2.1757609 -2.1747928 -2.1747553 -0.4962603 -0.3967259 :EIG00021: -0.0044249 0.0916128 0.1379144 0.1379144 0.1730128 :EIG00026: 0.2340593 0.2340593 0.2736413 0.2927188 0.3475483 :EIG00031: 0.3562992 0.3562992 0.3945981 0.4766716 0.5779158 :EIG00036: 0.5779158 0.6147176 0.7289563 0.7628310 0.8250419 :EIG00041: 0.8250419 0.8257699 0.9272084 1.0980671 1.1368386 :EIG00046: 1.1368386 1.1625329 1.2070657 1.2198482 1.2198482 :EIG00051: 1.3343300 1.3741099 1.5010484 1.5085625 1.5085625 :EIG00056: 1.6338565 1.6338565 1.6412103 1.7081259 1.7081259 :EIG00061: 1.7565337 1.7741715 1.8150028 1.9703930 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124236 0.178325 2.00000000 :BAN00025: 25 0.140292 0.206686 2.00000000 :BAN00026: 26 0.181363 0.244940 2.00000000 :BAN00027: 27 0.208309 0.250286 2.00000000 :BAN00028: 28 0.216051 0.296851 2.00000000 :BAN00029: 29 0.222536 0.315587 2.00000000 :BAN00030: 30 0.231428 0.347549 1.95337218 :BAN00031: 31 0.286565 0.366003 1.89409818 :BAN00032: 32 0.286629 0.370040 1.86357075 :BAN00033: 33 0.322210 0.460015 0.17758947 :BAN00034: 34 0.322970 0.484492 0.11136943 :BAN00035: 35 0.402996 0.577916 0.00000000 :BAN00036: 36 0.403030 0.578052 0.00000000 :BAN00037: 37 0.614718 0.793142 0.00000000 :BAN00038: 38 0.626974 0.816267 0.00000000 :BAN00039: 39 0.691212 0.862971 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153104 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.433910 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851865 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630329 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619258 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520930520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444971985 Ry :2S 001: 2S -59.371640104 Ry :2PP001: 2P* -51.073602543 Ry :2P 001: 2P -50.156200906 Ry :3S 001: 3S -6.039790774 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.051 0.000 0.000 551.051 :1S 002: 1S -860.281505963 Ry :2S 002: 2S -108.413564706 Ry :2PP002: 2P* -96.770161283 Ry :2P 002: 2P -94.082871134 Ry :3S 002: 3S -13.170331206 Ry :3PP002: 3P* -9.259279889 Ry :3P 002: 3P -8.890224901 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983177 0.000000 14883.113411 14889.096588 :RTO002: 2 39.161005 0.000000 34991.579402 35030.740408 :RTO003: 3 13.990094 0.000000 0.000000 13.990094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514892 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522957 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511511 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7543829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522767 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512356 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192962 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001087 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000693 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000345 :DIS : CHARGE DISTANCE ( 0.0001087 for atom 1 spin 1) 0.0000708 :BIG check (qbig,qrms,qtot) 0.362D-04 0.545D-04 0.708D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88472 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000710 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 234 :INFO : Reduction 0.9646 Expected 0.2119 Next 0.1199 All 0.9744 :INFO : Bounds 0.522D-01 0.200D+00 0.834D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 4.148 RED 0.965 PRED 0.212 NEXT 0.120 :INFO : DMIXM and Projections 0.522D-01 0.120D+00 :DIRP : |BROYD|= 0.287D-03 |PRATT|= 0.318D-04 ANGLE= 67.5 DEGREES :DIRB : |BROYD|= 0.471D-03 |PRATT|= 0.185D-03 ANGLE= 78.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545204 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522414 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512120 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305340 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.082 0.000 0.000 -151.082 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.082 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.082000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34252E+00 :EFG001: EFG = 0.45914 *10**21 V / m**2 V20 TOT/SRF= 0.39763 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22957 0.00000 0.00000 -0.22957 0.00000 0.00000 0.00000 -0.22957 0.00000 0.00000 -0.22957 0.00000 0.00000 0.00000 0.45914 0.00000 0.00000 0.45914 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59805 *10**21 V / m**2 V20 TOT/SRF= -3.98202 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29902 0.00000 0.00000 2.29902 0.00000 0.00000 0.00000 2.29902 0.00000 0.00000 2.29902 0.00000 0.00000 0.00000 -4.59805 0.00000 0.00000 -4.59805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.157 0.000 0.000 -702.157 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555781E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555781E-02 :DEN : DENSITY INTEGRALS = -5974.765513 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37071 -0.60353 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522546 -3.5522546 -3.5442742 -3.5442742 -3.5426828 :EIG00006: -3.5408731 -2.9731912 -2.9728236 -2.1773647 -2.1773122 :EIG00011: -2.1767731 -2.1766182 -2.1759067 -2.1759067 -2.1757749 :EIG00016: -2.1757749 -2.1748070 -2.1747696 -0.4962568 -0.3967236 :EIG00021: -0.0044200 0.0916181 0.1379191 0.1379191 0.1730171 :EIG00026: 0.2340635 0.2340635 0.2736460 0.2927239 0.3475521 :EIG00031: 0.3563044 0.3563044 0.3946017 0.4766744 0.5779194 :EIG00036: 0.5779194 0.6147218 0.7289623 0.7628366 0.8250476 :EIG00041: 0.8250476 0.8257757 0.9272146 1.0980739 1.1368456 :EIG00046: 1.1368456 1.1625360 1.2070673 1.2198529 1.2198529 :EIG00051: 1.3343350 1.3741150 1.5010556 1.5085672 1.5085672 :EIG00056: 1.6338635 1.6338635 1.6412181 1.7081330 1.7081330 :EIG00061: 1.7565396 1.7741776 1.8150084 1.9703994 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124241 0.178329 2.00000000 :BAN00025: 25 0.140296 0.206690 2.00000000 :BAN00026: 26 0.181367 0.244944 2.00000000 :BAN00027: 27 0.208313 0.250291 2.00000000 :BAN00028: 28 0.216056 0.296856 2.00000000 :BAN00029: 29 0.222542 0.315592 2.00000000 :BAN00030: 30 0.231433 0.347553 1.95337146 :BAN00031: 31 0.286570 0.366009 1.89410417 :BAN00032: 32 0.286634 0.370045 1.86356916 :BAN00033: 33 0.322215 0.460019 0.17758661 :BAN00034: 34 0.322975 0.484495 0.11136860 :BAN00035: 35 0.403000 0.577919 0.00000000 :BAN00036: 36 0.403035 0.578055 0.00000000 :BAN00037: 37 0.614722 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816273 0.00000000 :BAN00039: 39 0.691217 0.862978 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.434636 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630535 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520999192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444946218 Ry :2S 001: 2S -59.371626117 Ry :2PP001: 2P* -51.073587219 Ry :2P 001: 2P -50.156185708 Ry :3S 001: 3S -6.039785872 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.041 0.000 0.000 551.041 :1S 002: 1S -860.281536505 Ry :2S 002: 2S -108.413590403 Ry :2PP002: 2P* -96.770187884 Ry :2P 002: 2P -94.082897616 Ry :3S 002: 3S -13.170345964 Ry :3PP002: 3P* -9.259294480 Ry :3P 002: 3P -8.890239267 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983166 0.000000 14883.113561 14889.096726 :RTO002: 2 39.161222 0.000000 34991.579844 35030.741066 :RTO003: 3 13.990072 0.000000 0.000000 13.990072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514728 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522921 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511675 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545204 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522414 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512120 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001379 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000454 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000289 :DIS : CHARGE DISTANCE ( 0.0001379 for atom 1 spin 1) 0.0000707 :BIG check (qbig,qrms,qtot) 0.460D-04 0.604D-04 0.707D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88487 DISTAN 0.0000330 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000694 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 235 :INFO : Reduction 0.9541 Expected 0.1199 Next 0.1130 All 0.9759 :INFO : Bounds 0.535D-01 0.200D+00 0.885D+00 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.164 RED 0.954 PRED 0.120 NEXT 0.113 :INFO : DMIXM and Projections 0.535D-01 0.113D+00 :DIRP : |BROYD|= 0.260D-04 |PRATT|= 0.304D-04 ANGLE= 91.2 DEGREES :DIRB : |BROYD|= 0.403D-04 |PRATT|= 0.185D-03 ANGLE= 86.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545300 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522387 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512112 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192851 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305342 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.116 0.000 0.000 -151.116 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.116 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.116000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34252E+00 :EFG001: EFG = 0.45956 *10**21 V / m**2 V20 TOT/SRF= 0.39799 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22978 0.00000 0.00000 -0.22978 0.00000 0.00000 0.00000 -0.22978 0.00000 0.00000 -0.22978 0.00000 0.00000 0.00000 0.45956 0.00000 0.00000 0.45956 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59745 *10**21 V / m**2 V20 TOT/SRF= -3.98151 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29873 0.00000 0.00000 2.29873 0.00000 0.00000 0.00000 2.29873 0.00000 0.00000 2.29873 0.00000 0.00000 0.00000 -4.59745 0.00000 0.00000 -4.59745 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.164 0.000 0.000 -702.164 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401674E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401674E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046868E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046868E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555846E-02 :DEN : DENSITY INTEGRALS = -5974.765630 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37071 -0.60353 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522541 -3.5522541 -3.5442737 -3.5442737 -3.5426820 :EIG00006: -3.5408723 -2.9731913 -2.9728237 -2.1773637 -2.1773112 :EIG00011: -2.1767721 -2.1766172 -2.1759057 -2.1759057 -2.1757739 :EIG00016: -2.1757739 -2.1748061 -2.1747686 -0.4962562 -0.3967230 :EIG00021: -0.0044194 0.0916187 0.1379197 0.1379197 0.1730176 :EIG00026: 0.2340641 0.2340641 0.2736466 0.2927245 0.3475526 :EIG00031: 0.3563050 0.3563050 0.3946022 0.4766749 0.5779200 :EIG00036: 0.5779200 0.6147223 0.7289629 0.7628372 0.8250481 :EIG00041: 0.8250481 0.8257764 0.9272152 1.0980744 1.1368462 :EIG00046: 1.1368462 1.1625362 1.2070677 1.2198534 1.2198534 :EIG00051: 1.3343356 1.3741155 1.5010563 1.5085678 1.5085678 :EIG00056: 1.6338641 1.6338641 1.6412187 1.7081335 1.7081335 :EIG00061: 1.7565401 1.7741782 1.8150089 1.9703999 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178330 2.00000000 :BAN00025: 25 0.140297 0.206691 2.00000000 :BAN00026: 26 0.181368 0.244945 2.00000000 :BAN00027: 27 0.208313 0.250291 2.00000000 :BAN00028: 28 0.216056 0.296857 2.00000000 :BAN00029: 29 0.222542 0.315592 2.00000000 :BAN00030: 30 0.231434 0.347553 1.95337131 :BAN00031: 31 0.286570 0.366009 1.89410487 :BAN00032: 32 0.286635 0.370046 1.86356910 :BAN00033: 33 0.322215 0.460019 0.17758622 :BAN00034: 34 0.322976 0.484496 0.11136851 :BAN00035: 35 0.403001 0.577920 0.00000000 :BAN00036: 36 0.403035 0.578056 0.00000000 :BAN00037: 37 0.614722 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816273 0.00000000 :BAN00039: 39 0.691218 0.862978 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153100 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.434724 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630542 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520956189 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444944752 Ry :2S 001: 2S -59.371625125 Ry :2PP001: 2P* -51.073586180 Ry :2P 001: 2P -50.156184674 Ry :3S 001: 3S -6.039785250 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.043 0.000 0.000 551.043 :1S 002: 1S -860.281534745 Ry :2S 002: 2S -108.413588783 Ry :2PP002: 2P* -96.770186236 Ry :2P 002: 2P -94.082895972 Ry :3S 002: 3S -13.170344959 Ry :3PP002: 3P* -9.259293479 Ry :3P 002: 3P -8.890238278 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983166 0.000000 14883.113585 14889.096751 :RTO002: 2 39.161221 0.000000 34991.579829 35030.741050 :RTO003: 3 13.990073 0.000000 0.000000 13.990073 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514731 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511674 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545300 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522387 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512112 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192851 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000275 :DIS : CHARGE DISTANCE ( 0.0001408 for atom 1 spin 1) 0.0000709 :BIG check (qbig,qrms,qtot) 0.469D-04 0.613D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88489 DISTAN 0.0000331 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000693 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 236 :INFO : Reduction 1.0010 Expected 0.1130 Next 0.0694 All 0.9988 :INFO : Bounds 0.535D-01 0.200D+00 0.144D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.179 RED 1.001 PRED 0.113 NEXT 0.069 :INFO : DMIXM and Projections 0.535D-01 0.694D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.307D-04 ANGLE= 92.4 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.185D-03 ANGLE= 86.6 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545638 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522285 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512118 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305342 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.121 0.000 0.000 -151.121 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.121 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.121000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34252E+00 :EFG001: EFG = 0.46141 *10**21 V / m**2 V20 TOT/SRF= 0.39960 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23071 0.00000 0.00000 -0.23071 0.00000 0.00000 0.00000 -0.23071 0.00000 0.00000 -0.23071 0.00000 0.00000 0.00000 0.46141 0.00000 0.00000 0.46141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59524 *10**21 V / m**2 V20 TOT/SRF= -3.97960 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29762 0.00000 0.00000 2.29762 0.00000 0.00000 0.00000 2.29762 0.00000 0.00000 2.29762 0.00000 0.00000 0.00000 -4.59524 0.00000 0.00000 -4.59524 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.220 0.000 0.000 -702.220 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047159E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047159E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556185E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556185E-02 :DEN : DENSITY INTEGRALS = -5974.766577 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522518 -3.5522518 -3.5442714 -3.5442714 -3.5426782 :EIG00006: -3.5408686 -2.9731932 -2.9728256 -2.1773530 -2.1773005 :EIG00011: -2.1767615 -2.1766066 -2.1758953 -2.1758953 -2.1757635 :EIG00016: -2.1757635 -2.1747957 -2.1747582 -0.4962526 -0.3967192 :EIG00021: -0.0044166 0.0916213 0.1379228 0.1379228 0.1730198 :EIG00026: 0.2340673 0.2340673 0.2736495 0.2927276 0.3475548 :EIG00031: 0.3563079 0.3563079 0.3946043 0.4766781 0.5779235 :EIG00036: 0.5779235 0.6147250 0.7289657 0.7628398 0.8250505 :EIG00041: 0.8250505 0.8257792 0.9272179 1.0980765 1.1368483 :EIG00046: 1.1368483 1.1625374 1.2070702 1.2198562 1.2198562 :EIG00051: 1.3343383 1.3741185 1.5010597 1.5085709 1.5085709 :EIG00056: 1.6338663 1.6338663 1.6412214 1.7081358 1.7081358 :EIG00061: 1.7565426 1.7741803 1.8150112 1.9704022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178333 2.00000000 :BAN00025: 25 0.140300 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244948 2.00000000 :BAN00027: 27 0.208316 0.250294 2.00000000 :BAN00028: 28 0.216059 0.296860 2.00000000 :BAN00029: 29 0.222545 0.315595 2.00000000 :BAN00030: 30 0.231437 0.347556 1.95337026 :BAN00031: 31 0.286573 0.366012 1.89410873 :BAN00032: 32 0.286638 0.370049 1.86356923 :BAN00033: 33 0.322218 0.460022 0.17758393 :BAN00034: 34 0.322979 0.484499 0.11136785 :BAN00035: 35 0.403003 0.577923 0.00000000 :BAN00036: 36 0.403038 0.578059 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816276 0.00000000 :BAN00039: 39 0.691220 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153102 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.435150 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851875 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630543 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520636380 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444941461 Ry :2S 001: 2S -59.371622083 Ry :2PP001: 2P* -51.073583163 Ry :2P 001: 2P -50.156181657 Ry :3S 001: 3S -6.039782357 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.068 0.000 0.000 551.068 :1S 002: 1S -860.281514246 Ry :2S 002: 2S -108.413570537 Ry :2PP002: 2P* -96.770167549 Ry :2P 002: 2P -94.082877345 Ry :3S 002: 3S -13.170333913 Ry :3PP002: 3P* -9.259282510 Ry :3P 002: 3P -8.890227454 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983171 0.000000 14883.113718 14889.096890 :RTO002: 2 39.161159 0.000000 34991.579615 35030.740773 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514773 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522938 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511617 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192553 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545638 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522285 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512118 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001540 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000442 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0001540 for atom 1 spin 1) 0.0000726 :BIG check (qbig,qrms,qtot) 0.513D-04 0.659D-04 0.726D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000346 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000690 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 237 :INFO : Reduction 1.0197 Expected 0.0694 Next 0.0695 All 0.9968 :INFO : Bounds 0.537D-01 0.200D+00 0.144D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.186 RED 1.020 PRED 0.069 NEXT 0.069 :INFO : DMIXM and Projections 0.537D-01 0.695D-01 :DIRP : |BROYD|= 0.207D-05 |PRATT|= 0.322D-04 ANGLE= 74.8 DEGREES :DIRB : |BROYD|= 0.361D-05 |PRATT|= 0.185D-03 ANGLE= 99.8 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522286 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192777 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.152 0.000 0.000 -151.152 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -151.152 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -151.152000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34252E+00 :EFG001: EFG = 0.46141 *10**21 V / m**2 V20 TOT/SRF= 0.39959 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23070 0.00000 0.00000 -0.23070 0.00000 0.00000 0.00000 -0.23070 0.00000 0.00000 -0.23070 0.00000 0.00000 0.00000 0.46141 0.00000 0.00000 0.46141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59520 *10**21 V / m**2 V20 TOT/SRF= -3.97956 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29760 0.00000 0.00000 2.29760 0.00000 0.00000 0.00000 2.29760 0.00000 0.00000 2.29760 0.00000 0.00000 0.00000 -4.59520 0.00000 0.00000 -4.59520 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.227 0.000 0.000 -702.227 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401170E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401170E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047168E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047168E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556185E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556185E-02 :DEN : DENSITY INTEGRALS = -5974.766578 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522517 -3.5522517 -3.5442713 -3.5442713 -3.5426782 :EIG00006: -3.5408686 -2.9731932 -2.9728256 -2.1773530 -2.1773005 :EIG00011: -2.1767614 -2.1766065 -2.1758953 -2.1758953 -2.1757635 :EIG00016: -2.1757635 -2.1747957 -2.1747582 -0.4962526 -0.3967192 :EIG00021: -0.0044165 0.0916213 0.1379228 0.1379228 0.1730199 :EIG00026: 0.2340673 0.2340673 0.2736495 0.2927276 0.3475548 :EIG00031: 0.3563079 0.3563079 0.3946044 0.4766781 0.5779235 :EIG00036: 0.5779235 0.6147250 0.7289657 0.7628398 0.8250505 :EIG00041: 0.8250505 0.8257792 0.9272179 1.0980765 1.1368483 :EIG00046: 1.1368483 1.1625374 1.2070702 1.2198562 1.2198562 :EIG00051: 1.3343383 1.3741185 1.5010597 1.5085710 1.5085710 :EIG00056: 1.6338664 1.6338664 1.6412213 1.7081358 1.7081358 :EIG00061: 1.7565426 1.7741803 1.8150113 1.9704022 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178333 2.00000000 :BAN00025: 25 0.140300 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244948 2.00000000 :BAN00027: 27 0.208316 0.250294 2.00000000 :BAN00028: 28 0.216059 0.296860 2.00000000 :BAN00029: 29 0.222545 0.315596 2.00000000 :BAN00030: 30 0.231437 0.347556 1.95337029 :BAN00031: 31 0.286573 0.366012 1.89410859 :BAN00032: 32 0.286638 0.370049 1.86356924 :BAN00033: 33 0.322218 0.460022 0.17758400 :BAN00034: 34 0.322979 0.484499 0.11136788 :BAN00035: 35 0.403004 0.577923 0.00000000 :BAN00036: 36 0.403038 0.578059 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816276 0.00000000 :BAN00039: 39 0.691220 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153105 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.435139 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851876 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630547 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619255 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000007 :SUM : SUM OF EIGENVALUES = -94.520632629 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444941600 Ry :2S 001: 2S -59.371622121 Ry :2PP001: 2P* -51.073583214 Ry :2P 001: 2P -50.156181707 Ry :3S 001: 3S -6.039782318 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.073 0.000 0.000 551.073 :1S 002: 1S -860.281514200 Ry :2S 002: 2S -108.413570498 Ry :2PP002: 2P* -96.770167509 Ry :2P 002: 2P -94.082877305 Ry :3S 002: 3S -13.170333896 Ry :3PP002: 3P* -9.259282494 Ry :3P 002: 3P -8.890227438 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983172 0.000000 14883.113712 14889.096884 :RTO002: 2 39.161160 0.000000 34991.579621 35030.740781 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514783 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522967 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511620 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192554 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99691 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522286 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192777 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001538 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000194 :DIS : CHARGE DISTANCE ( 0.0001538 for atom 1 spin 1) 0.0000724 :BIG check (qbig,qrms,qtot) 0.513D-04 0.658D-04 0.724D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000346 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000689 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 238 :INFO : Reduction 1.0006 Expected 0.0695 Next 0.0680 All 0.9992 :INFO : Bounds 0.537D-01 0.200D+00 0.147D+01 0.537D-01 :DIRM : MEMORY 8/8 RESCALE 4.193 RED 1.001 PRED 0.069 NEXT 0.068 :INFO : DMIXM and Projections 0.537D-01 0.680D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.323D-04 ANGLE= 113.9 DEGREES :DIRB : |BROYD|= 0.364D-04 |PRATT|= 0.185D-03 ANGLE= 87.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545736 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522250 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192769 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305340 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.154 0.000 0.000 -151.154 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -151.154 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -151.154000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34252E+00 :EFG001: EFG = 0.46183 *10**21 V / m**2 V20 TOT/SRF= 0.39995 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23091 0.00000 0.00000 -0.23091 0.00000 0.00000 0.00000 -0.23091 0.00000 0.00000 -0.23091 0.00000 0.00000 0.00000 0.46183 0.00000 0.00000 0.46183 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59485 *10**21 V / m**2 V20 TOT/SRF= -3.97925 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29742 0.00000 0.00000 2.29742 0.00000 0.00000 0.00000 2.29742 0.00000 0.00000 2.29742 0.00000 0.00000 0.00000 -4.59485 0.00000 0.00000 -4.59485 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.210 0.000 0.000 -702.210 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.319 0.000 0.000 -15.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047184E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047184E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556239E-02 :DEN : DENSITY INTEGRALS = -5974.766533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522530 -3.5522530 -3.5442726 -3.5442726 -3.5426791 :EIG00006: -3.5408695 -2.9731928 -2.9728251 -2.1773530 -2.1773004 :EIG00011: -2.1767614 -2.1766065 -2.1758952 -2.1758952 -2.1757634 :EIG00016: -2.1757634 -2.1747956 -2.1747581 -0.4962522 -0.3967188 :EIG00021: -0.0044162 0.0916211 0.1379224 0.1379224 0.1730190 :EIG00026: 0.2340672 0.2340672 0.2736490 0.2927269 0.3475537 :EIG00031: 0.3563075 0.3563075 0.3946032 0.4766783 0.5779234 :EIG00036: 0.5779234 0.6147254 0.7289656 0.7628399 0.8250509 :EIG00041: 0.8250509 0.8257796 0.9272183 1.0980771 1.1368488 :EIG00046: 1.1368488 1.1625375 1.2070705 1.2198565 1.2198565 :EIG00051: 1.3343386 1.3741189 1.5010601 1.5085714 1.5085714 :EIG00056: 1.6338668 1.6338668 1.6412217 1.7081360 1.7081360 :EIG00061: 1.7565429 1.7741806 1.8150114 1.9704028 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178333 2.00000000 :BAN00025: 25 0.140300 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244948 2.00000000 :BAN00027: 27 0.208316 0.250293 2.00000000 :BAN00028: 28 0.216059 0.296859 2.00000000 :BAN00029: 29 0.222545 0.315595 2.00000000 :BAN00030: 30 0.231437 0.347555 1.95336916 :BAN00031: 31 0.286572 0.366012 1.89411230 :BAN00032: 32 0.286637 0.370048 1.86356983 :BAN00033: 33 0.322217 0.460022 0.17758218 :BAN00034: 34 0.322978 0.484499 0.11136653 :BAN00035: 35 0.403003 0.577923 0.00000000 :BAN00036: 36 0.403037 0.578059 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.435226 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851872 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630538 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520652774 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444941937 Ry :2S 001: 2S -59.371623272 Ry :2PP001: 2P* -51.073584284 Ry :2P 001: 2P -50.156182784 Ry :3S 001: 3S -6.039783516 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.059 0.000 0.000 551.059 :1S 002: 1S -860.281514652 Ry :2S 002: 2S -108.413570781 Ry :2PP002: 2P* -96.770167824 Ry :2P 002: 2P -94.082877615 Ry :3S 002: 3S -13.170333880 Ry :3PP002: 3P* -9.259282471 Ry :3P 002: 3P -8.890227409 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983173 0.000000 14883.113780 14889.096954 :RTO002: 2 39.161159 0.000000 34991.579599 35030.740757 :RTO003: 3 13.990084 0.000000 0.000000 13.990084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523023 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511590 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192539 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545736 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522250 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192769 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001527 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000463 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000200 :DIS : CHARGE DISTANCE ( 0.0001527 for atom 1 spin 1) 0.0000730 :BIG check (qbig,qrms,qtot) 0.509D-04 0.657D-04 0.730D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000353 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000685 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 239 :INFO : Reduction 1.0062 Expected 0.0680 Next 0.0678 All 0.9947 :INFO : Bounds 0.540D-01 0.200D+00 0.148D+01 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.196 RED 1.006 PRED 0.068 NEXT 0.068 :INFO : DMIXM and Projections 0.540D-01 0.678D-01 :DIRP : |BROYD|= 0.602D-05 |PRATT|= 0.331D-04 ANGLE= 65.1 DEGREES :DIRB : |BROYD|= 0.106D-04 |PRATT|= 0.185D-03 ANGLE= 92.1 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545723 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512113 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192770 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305345 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.151 0.000 0.000 -151.151 partial forces :FOR003: 3.ATOM 15.319 0.000 0.000 -15.319 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 -151.151 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.319 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 -151.151000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.319000000 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 = 0.34252E+00 :EFG001: EFG = 0.46177 *10**21 V / m**2 V20 TOT/SRF= 0.39991 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23089 0.00000 0.00000 -0.23089 0.00000 0.00000 0.00000 -0.23089 0.00000 0.00000 -0.23089 0.00000 0.00000 0.00000 0.46177 0.00000 0.00000 0.46177 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59479 *10**21 V / m**2 V20 TOT/SRF= -3.97920 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29739 0.00000 0.00000 2.29739 0.00000 0.00000 0.00000 2.29739 0.00000 0.00000 2.29739 0.00000 0.00000 0.00000 -4.59479 0.00000 0.00000 -4.59479 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.228 0.000 0.000 -702.228 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.319 0.000 0.000 -15.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401067E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401067E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556230E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556230E-02 :DEN : DENSITY INTEGRALS = -5974.766532 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522528 -3.5522528 -3.5442724 -3.5442724 -3.5426791 :EIG00006: -3.5408694 -2.9731928 -2.9728252 -2.1773530 -2.1773004 :EIG00011: -2.1767614 -2.1766065 -2.1758953 -2.1758953 -2.1757635 :EIG00016: -2.1757635 -2.1747957 -2.1747582 -0.4962523 -0.3967189 :EIG00021: -0.0044163 0.0916211 0.1379224 0.1379224 0.1730191 :EIG00026: 0.2340672 0.2340672 0.2736491 0.2927270 0.3475539 :EIG00031: 0.3563075 0.3563075 0.3946034 0.4766783 0.5779234 :EIG00036: 0.5779234 0.6147253 0.7289656 0.7628399 0.8250508 :EIG00041: 0.8250508 0.8257795 0.9272182 1.0980770 1.1368487 :EIG00046: 1.1368487 1.1625375 1.2070704 1.2198565 1.2198565 :EIG00051: 1.3343386 1.3741188 1.5010601 1.5085713 1.5085713 :EIG00056: 1.6338668 1.6338668 1.6412216 1.7081360 1.7081360 :EIG00061: 1.7565429 1.7741806 1.8150114 1.9704027 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178333 2.00000000 :BAN00025: 25 0.140300 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244948 2.00000000 :BAN00027: 27 0.208316 0.250293 2.00000000 :BAN00028: 28 0.216059 0.296859 2.00000000 :BAN00029: 29 0.222545 0.315595 2.00000000 :BAN00030: 30 0.231437 0.347555 1.95336937 :BAN00031: 31 0.286572 0.366012 1.89411150 :BAN00032: 32 0.286637 0.370048 1.86356981 :BAN00033: 33 0.322217 0.460022 0.17758257 :BAN00034: 34 0.322978 0.484499 0.11136674 :BAN00035: 35 0.403003 0.577923 0.00000000 :BAN00036: 36 0.403037 0.578059 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626981 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2486 1.2230 2.4109 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.435175 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630544 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000003 :SUM : SUM OF EIGENVALUES = -94.520650147 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444942294 Ry :2S 001: 2S -59.371623304 Ry :2PP001: 2P* -51.073584356 Ry :2P 001: 2P -50.156182852 Ry :3S 001: 3S -6.039783351 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.071 0.000 0.000 551.071 :1S 002: 1S -860.281514633 Ry :2S 002: 2S -108.413570780 Ry :2PP002: 2P* -96.770167820 Ry :2P 002: 2P -94.082877612 Ry :3S 002: 3S -13.170333896 Ry :3PP002: 3P* -9.259282489 Ry :3P 002: 3P -8.890227428 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983174 0.000000 14883.113759 14889.096932 :RTO002: 2 39.161160 0.000000 34991.579616 35030.740776 :RTO003: 3 13.990084 0.000000 0.000000 13.990084 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523026 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511595 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545723 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512113 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192770 :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 = 0.0000458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000200 :DIS : CHARGE DISTANCE ( 0.0001530 for atom 1 spin 1) 0.0000729 :BIG check (qbig,qrms,qtot) 0.510D-04 0.657D-04 0.729D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000352 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000686 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.488D+01 :INFO : Number of Memory Steps 8 Skipping 240 :INFO : Reduction 0.9990 Expected 0.0678 Next 0.9218 All 1.0009 :INFO : Bounds 0.540D-01 0.200D+00 0.108D+00 0.540D-01 :DIRM : MEMORY 8/8 RESCALE 4.876 RED 0.999 PRED 0.068 NEXT 0.922 :INFO : DMIXM and Projections 0.540D-01 0.922D+00 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.383D-04 ANGLE= 104.0 DEGREES :DIRB : |BROYD|= 0.942D-03 |PRATT|= 0.186D-03 ANGLE= 63.0 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546495 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521914 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512103 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192736 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305343 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.157 0.000 0.000 -151.157 partial forces :FOR003: 3.ATOM 15.319 0.000 0.000 -15.319 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 -151.157 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.319 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 -151.157000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.319000000 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 = 0.34253E+00 :EFG001: EFG = 0.46154 *10**21 V / m**2 V20 TOT/SRF= 0.39971 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23077 0.00000 0.00000 -0.23077 0.00000 0.00000 0.00000 -0.23077 0.00000 0.00000 -0.23077 0.00000 0.00000 0.00000 0.46154 0.00000 0.00000 0.46154 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59942 *10**21 V / m**2 V20 TOT/SRF= -3.98321 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29971 0.00000 0.00000 2.29971 0.00000 0.00000 0.00000 2.29971 0.00000 0.00000 2.29971 0.00000 0.00000 0.00000 -4.59942 0.00000 0.00000 -4.59942 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10752 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.079 0.000 0.000 -701.079 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400729E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400729E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556532E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556532E-02 :DEN : DENSITY INTEGRALS = -5974.766249 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46602 v5,v5c,v5x -1.37074 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522667 -3.5522667 -3.5442865 -3.5442865 -3.5426738 :EIG00006: -3.5408642 -2.9731907 -2.9728230 -2.1773595 -2.1773070 :EIG00011: -2.1767678 -2.1766129 -2.1758996 -2.1758996 -2.1757678 :EIG00016: -2.1757678 -2.1747992 -2.1747618 -0.4962465 -0.3967142 :EIG00021: -0.0044144 0.0916182 0.1379241 0.1379241 0.1730093 :EIG00026: 0.2340699 0.2340699 0.2736494 0.2927279 0.3475396 :EIG00031: 0.3563073 0.3563073 0.3945888 0.4766773 0.5779227 :EIG00036: 0.5779227 0.6147298 0.7289655 0.7628420 0.8250519 :EIG00041: 0.8250519 0.8257819 0.9272225 1.0980768 1.1368517 :EIG00046: 1.1368517 1.1625402 1.2070701 1.2198576 1.2198576 :EIG00051: 1.3343384 1.3741219 1.5010620 1.5085726 1.5085726 :EIG00056: 1.6338684 1.6338684 1.6412310 1.7081381 1.7081381 :EIG00061: 1.7565443 1.7741876 1.8150112 1.9704043 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178335 2.00000000 :BAN00025: 25 0.140302 0.206692 2.00000000 :BAN00026: 26 0.181370 0.244951 2.00000000 :BAN00027: 27 0.208315 0.250286 2.00000000 :BAN00028: 28 0.216057 0.296860 2.00000000 :BAN00029: 29 0.222545 0.315596 2.00000000 :BAN00030: 30 0.231440 0.347540 1.95335220 :BAN00031: 31 0.286569 0.366012 1.89418551 :BAN00032: 32 0.286632 0.370049 1.86356744 :BAN00033: 33 0.322216 0.460020 0.17754086 :BAN00034: 34 0.322977 0.484497 0.11135399 :BAN00035: 35 0.402998 0.577923 0.00000000 :BAN00036: 36 0.403032 0.578059 0.00000000 :BAN00037: 37 0.614730 0.793151 0.00000000 :BAN00038: 38 0.626982 0.816277 0.00000000 :BAN00039: 39 0.691222 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3389 1.2487 1.2230 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.441013 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851856 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630407 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520846113 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9437910558 = 26.1214228419 sum_i Sigma_oo(i)*n(i)/2= 81.589143506 *n/2= 81.6013340113 :EORB -0.684646246508 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444914462 Ry :2S 001: 2S -59.371616393 Ry :2PP001: 2P* -51.073574840 Ry :2P 001: 2P -50.156173572 Ry :3S 001: 3S -6.039791451 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.311 0.000 0.000 550.311 :1S 002: 1S -860.281527446 Ry :2S 002: 2S -108.413581206 Ry :2PP002: 2P* -96.770178631 Ry :2P 002: 2P -94.082888369 Ry :3S 002: 3S -13.170339982 Ry :3PP002: 3P* -9.259288410 Ry :3P 002: 3P -8.890233230 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983157 0.000000 14883.115032 14889.098189 :RTO002: 2 39.161133 0.000000 34991.578713 35030.739846 :RTO003: 3 13.990067 0.000000 0.000000 13.990067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511428 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546495 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521914 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512103 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192736 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000716 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000239 :DIS : CHARGE DISTANCE ( 0.0001557 for atom 1 spin 1) 0.0000837 :BIG check (qbig,qrms,qtot) 0.519D-04 0.706D-04 0.837D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000547 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.469D+01 :INFO : Number of Memory Steps 8 Skipping 241 :INFO : Reduction 1.1059 Expected 0.9218 Next 0.9168 All 0.8263 :INFO : Bounds 0.653D-01 0.200D+00 0.109D+00 0.653D-01 :DIRM : MEMORY 8/8 RESCALE 4.694 RED 1.106 PRED 0.922 NEXT 0.917 :INFO : DMIXM and Projections 0.653D-01 0.917D+00 :DIRP : |BROYD|= 0.454D-03 |PRATT|= 0.601D-04 ANGLE= 101.2 DEGREES :DIRB : |BROYD|= 0.907D-03 |PRATT|= 0.186D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.065 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545767 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522114 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512204 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305354 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.768 0.000 0.000 -150.768 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -150.768 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -150.768000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34254E+00 :EFG001: EFG = 0.45343 *10**21 V / m**2 V20 TOT/SRF= 0.39268 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22672 0.00000 0.00000 -0.22672 0.00000 0.00000 0.00000 -0.22672 0.00000 0.00000 -0.22672 0.00000 0.00000 0.00000 0.45343 0.00000 0.00000 0.45343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.61130 *10**21 V / m**2 V20 TOT/SRF= -3.99351 0.00457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30565 0.00000 0.00000 2.30565 0.00000 0.00000 0.00000 2.30565 0.00000 0.00000 2.30565 0.00000 0.00000 0.00000 -4.61130 0.00000 0.00000 -4.61130 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.048 0.000 0.000 -700.048 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402113E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402113E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044140E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044140E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556256E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556256E-02 :DEN : DENSITY INTEGRALS = -5974.766707 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54207 -0.46601 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522718 -3.5522718 -3.5442916 -3.5442916 -3.5426522 :EIG00006: -3.5408425 -2.9731972 -2.9728295 -2.1773607 -2.1773082 :EIG00011: -2.1767689 -2.1766141 -2.1758980 -2.1758980 -2.1757662 :EIG00016: -2.1757662 -2.1747969 -2.1747594 -0.4962452 -0.3967140 :EIG00021: -0.0044169 0.0916150 0.1379308 0.1379308 0.1730046 :EIG00026: 0.2340738 0.2340738 0.2736579 0.2927402 0.3475322 :EIG00031: 0.3563125 0.3563125 0.3945816 0.4766726 0.5779230 :EIG00036: 0.5779230 0.6147293 0.7289634 0.7628429 0.8250463 :EIG00041: 0.8250463 0.8257813 0.9272205 1.0980670 1.1368480 :EIG00046: 1.1368480 1.1625401 1.2070663 1.2198535 1.2198535 :EIG00051: 1.3343328 1.3741201 1.5010560 1.5085674 1.5085674 :EIG00056: 1.6338625 1.6338625 1.6412362 1.7081364 1.7081364 :EIG00061: 1.7565414 1.7741916 1.8150067 1.9703969 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178333 2.00000000 :BAN00025: 25 0.140304 0.206695 2.00000000 :BAN00026: 26 0.181371 0.244956 2.00000000 :BAN00027: 27 0.208314 0.250287 2.00000000 :BAN00028: 28 0.216062 0.296871 2.00000000 :BAN00029: 29 0.222545 0.315603 2.00000000 :BAN00030: 30 0.231439 0.347533 1.95333942 :BAN00031: 31 0.286575 0.366017 1.89425314 :BAN00032: 32 0.286635 0.370054 1.86355681 :BAN00033: 33 0.322226 0.460021 0.17749752 :BAN00034: 34 0.322987 0.484494 0.11135311 :BAN00035: 35 0.403000 0.577923 0.00000000 :BAN00036: 36 0.403035 0.578059 0.00000000 :BAN00037: 37 0.614729 0.793148 0.00000000 :BAN00038: 38 0.626979 0.816275 0.00000000 :BAN00039: 39 0.691221 0.862984 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2492 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.481086 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630645 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129497 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520404139 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455918165 = 26.1217124739 sum_i Sigma_oo(i)*n(i)/2= 81.5909798002 *n/2= 81.5893446053 :EORB -0.682619129206 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444897214 Ry :2S 001: 2S -59.371605913 Ry :2PP001: 2P* -51.073563343 Ry :2P 001: 2P -50.156162163 Ry :3S 001: 3S -6.039787901 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.671 0.000 0.000 549.671 :1S 002: 1S -860.281520574 Ry :2S 002: 2S -108.413575921 Ry :2PP002: 2P* -96.770172971 Ry :2P 002: 2P -94.082882756 Ry :3S 002: 3S -13.170339400 Ry :3PP002: 3P* -9.259287810 Ry :3P 002: 3P -8.890232697 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983102 0.000000 14883.115723 14889.098826 :RTO002: 2 39.161732 0.000000 34991.577736 35030.739467 :RTO003: 3 13.990092 0.000000 0.000000 13.990092 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514101 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522427 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545767 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522114 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512204 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001027 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000256 :DIS : CHARGE DISTANCE ( 0.0001027 for atom 1 spin 1) 0.0000566 :BIG check (qbig,qrms,qtot) 0.342D-04 0.464D-04 0.566D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000478 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000364 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 242 :INFO : Reduction 0.8561 Expected 0.9168 Next 0.6250 All 0.7040 :INFO : Bounds 0.928D-01 0.200D+00 0.160D+00 0.928D-01 :DIRM : MEMORY 8/8 RESCALE 4.350 RED 0.856 PRED 0.917 NEXT 0.625 :INFO : DMIXM and Projections 0.928D-01 0.625D+00 :DIRP : |BROYD|= 0.485D-03 |PRATT|= 0.799D-04 ANGLE= 17.9 DEGREES :DIRB : |BROYD|= 0.109D-02 |PRATT|= 0.185D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545525 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512208 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192741 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302955 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.377 0.000 0.000 -150.377 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -150.377 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -150.377000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34253E+00 :EFG001: EFG = 0.45623 *10**21 V / m**2 V20 TOT/SRF= 0.39511 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22811 0.00000 0.00000 -0.22811 0.00000 0.00000 0.00000 -0.22811 0.00000 0.00000 -0.22811 0.00000 0.00000 0.00000 0.45623 0.00000 0.00000 0.45623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60235 *10**21 V / m**2 V20 TOT/SRF= -3.98575 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30117 0.00000 0.00000 2.30117 0.00000 0.00000 0.00000 2.30117 0.00000 0.00000 2.30117 0.00000 0.00000 0.00000 -4.60235 0.00000 0.00000 -4.60235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.459 0.000 0.000 -701.459 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045985E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045985E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556433E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556433E-02 :DEN : DENSITY INTEGRALS = -5974.767199 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54207 -0.46601 v5,v5c,v5x -1.37072 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522626 -3.5522626 -3.5442823 -3.5442823 -3.5426598 :EIG00006: -3.5408501 -2.9731988 -2.9728312 -2.1773461 -2.1772936 :EIG00011: -2.1767545 -2.1765996 -2.1758864 -2.1758864 -2.1757546 :EIG00016: -2.1757546 -2.1747862 -2.1747487 -0.4962474 -0.3967145 :EIG00021: -0.0044159 0.0916174 0.1379293 0.1379293 0.1730114 :EIG00026: 0.2340725 0.2340725 0.2736574 0.2927383 0.3475422 :EIG00031: 0.3563124 0.3563124 0.3945917 0.4766772 0.5779258 :EIG00036: 0.5779258 0.6147278 0.7289639 0.7628433 0.8250482 :EIG00041: 0.8250482 0.8257832 0.9272192 1.0980714 1.1368483 :EIG00046: 1.1368483 1.1625385 1.2070699 1.2198559 1.2198559 :EIG00051: 1.3343366 1.3741209 1.5010578 1.5085698 1.5085698 :EIG00056: 1.6338644 1.6338644 1.6412283 1.7081363 1.7081363 :EIG00061: 1.7565438 1.7741869 1.8150085 1.9703991 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178335 2.00000000 :BAN00025: 25 0.140304 0.206697 2.00000000 :BAN00026: 26 0.181372 0.244954 2.00000000 :BAN00027: 27 0.208317 0.250291 2.00000000 :BAN00028: 28 0.216063 0.296869 2.00000000 :BAN00029: 29 0.222545 0.315603 2.00000000 :BAN00030: 30 0.231438 0.347543 1.95334974 :BAN00031: 31 0.286576 0.366017 1.89420033 :BAN00032: 32 0.286638 0.370053 1.86356298 :BAN00033: 33 0.322225 0.460024 0.17752803 :BAN00034: 34 0.322986 0.484498 0.11135892 :BAN00035: 35 0.403004 0.577926 0.00000000 :BAN00036: 36 0.403038 0.578062 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816276 0.00000000 :BAN00039: 39 0.691222 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2491 1.2234 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.475834 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630799 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619261 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129500 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520088825 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455918165 = 26.1217124739 sum_i Sigma_oo(i)*n(i)/2= 81.5909798002 *n/2= 81.5893446053 :EORB -0.682619129206 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444937510 Ry :2S 001: 2S -59.371623314 Ry :2PP001: 2P* -51.073583776 Ry :2P 001: 2P -50.156182323 Ry :3S 001: 3S -6.039783934 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.578 0.000 0.000 550.578 :1S 002: 1S -860.281497782 Ry :2S 002: 2S -108.413555949 Ry :2PP002: 2P* -96.770152551 Ry :2P 002: 2P -94.082862399 Ry :3S 002: 3S -13.170325527 Ry :3PP002: 3P* -9.259274136 Ry :3P 002: 3P -8.890219187 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983132 0.000000 14883.114574 14889.097706 :RTO002: 2 39.161709 0.000000 34991.578742 35030.740451 :RTO003: 3 13.990109 0.000000 0.000000 13.990109 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514180 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522431 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512366 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192608 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545525 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512208 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192741 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000408 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000261 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000151 :DIS : CHARGE DISTANCE ( 0.0000408 for atom 1 spin 1) 0.0000273 :BIG check (qbig,qrms,qtot) 0.136D-04 0.207D-04 0.273D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000219 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000199 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 243 :INFO : Reduction 0.5042 Expected 0.6250 Next 0.7372 All 0.5327 :INFO : Bounds 0.174D+00 0.200D+00 0.136D+00 0.136D+00 :DIRM : MEMORY 8/8 RESCALE 4.137 RED 0.504 PRED 0.625 NEXT 0.737 :INFO : DMIXM and Projections 0.136D+00 0.737D+00 :DIRP : |BROYD|= 0.270D-03 |PRATT|= 0.508D-04 ANGLE= 28.2 DEGREES :DIRB : |BROYD|= 0.648D-03 |PRATT|= 0.143D-03 ANGLE= 36.5 DEGREES MSEC1 MIXING SCHEME WITH 0.136 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522401 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512235 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302956 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.881 0.000 0.000 -150.881 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -150.881 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -150.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34253E+00 :EFG001: EFG = 0.45665 *10**21 V / m**2 V20 TOT/SRF= 0.39547 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22832 0.00000 0.00000 -0.22832 0.00000 0.00000 0.00000 -0.22832 0.00000 0.00000 -0.22832 0.00000 0.00000 0.00000 0.45665 0.00000 0.00000 0.45665 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59817 *10**21 V / m**2 V20 TOT/SRF= -3.98213 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29908 0.00000 0.00000 2.29908 0.00000 0.00000 0.00000 2.29908 0.00000 0.00000 2.29908 0.00000 0.00000 0.00000 -4.59817 0.00000 0.00000 -4.59817 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.104 0.000 0.000 -702.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401608E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401608E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046826E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046826E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556674E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556674E-02 :DEN : DENSITY INTEGRALS = -5974.767162 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522575 -3.5522575 -3.5442771 -3.5442771 -3.5426562 :EIG00006: -3.5408465 -2.9732010 -2.9728333 -2.1773425 -2.1772899 :EIG00011: -2.1767509 -2.1765961 -2.1758842 -2.1758842 -2.1757524 :EIG00016: -2.1757524 -2.1747843 -2.1747469 -0.4962468 -0.3967133 :EIG00021: -0.0044147 0.0916194 0.1379321 0.1379321 0.1730155 :EIG00026: 0.2340746 0.2340746 0.2736614 0.2927431 0.3475472 :EIG00031: 0.3563156 0.3563156 0.3945969 0.4766798 0.5779290 :EIG00036: 0.5779290 0.6147277 0.7289650 0.7628457 0.8250489 :EIG00041: 0.8250489 0.8257868 0.9272189 1.0980722 1.1368490 :EIG00046: 1.1368490 1.1625379 1.2070716 1.2198574 1.2198574 :EIG00051: 1.3343386 1.3741227 1.5010587 1.5085707 1.5085707 :EIG00056: 1.6338653 1.6338653 1.6412266 1.7081374 1.7081374 :EIG00061: 1.7565464 1.7741868 1.8150094 1.9703993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178337 2.00000000 :BAN00025: 25 0.140307 0.206700 2.00000000 :BAN00026: 26 0.181375 0.244956 2.00000000 :BAN00027: 27 0.208319 0.250295 2.00000000 :BAN00028: 28 0.216067 0.296874 2.00000000 :BAN00029: 29 0.222547 0.315607 2.00000000 :BAN00030: 30 0.231439 0.347548 1.95335140 :BAN00031: 31 0.286580 0.366020 1.89419122 :BAN00032: 32 0.286642 0.370056 1.86356284 :BAN00033: 33 0.322229 0.460027 0.17753264 :BAN00034: 34 0.322989 0.484500 0.11136190 :BAN00035: 35 0.403008 0.577929 0.00000000 :BAN00036: 36 0.403042 0.578065 0.00000000 :BAN00037: 37 0.614728 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691223 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153033 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2491 1.2234 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.475326 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851954 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630876 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129504 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519911518 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455918165 = 26.1217124739 sum_i Sigma_oo(i)*n(i)/2= 81.5909798002 *n/2= 81.5893446053 :EORB -0.682619129206 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444958841 Ry :2S 001: 2S -59.371632298 Ry :2PP001: 2P* -51.073594440 Ry :2P 001: 2P -50.156192837 Ry :3S 001: 3S -6.039779258 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.990 0.000 0.000 550.990 :1S 002: 1S -860.281499616 Ry :2S 002: 2S -108.413557039 Ry :2PP002: 2P* -96.770153867 Ry :2P 002: 2P -94.082863687 Ry :3S 002: 3S -13.170322618 Ry :3PP002: 3P* -9.259271259 Ry :3P 002: 3P -8.890216256 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983123 0.000000 14883.113973 14889.097096 :RTO002: 2 39.161690 0.000000 34991.579516 35030.741207 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514382 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522253 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512407 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192643 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522401 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512235 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000277 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000236 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000277 for atom 1 spin 1) 0.0000193 :BIG check (qbig,qrms,qtot) 0.923D-05 0.151D-04 0.193D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000110 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000139 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 244 :INFO : Reduction 0.6067 Expected 0.7372 Next 0.4004 All 0.6759 :INFO : Bounds 0.200D+00 0.200D+00 0.250D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.037 RED 0.607 PRED 0.737 NEXT 0.400 :INFO : DMIXM and Projections 0.200D+00 0.400D+00 :DIRP : |BROYD|= 0.142D-03 |PRATT|= 0.366D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.418D-03 |PRATT|= 0.142D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545656 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522281 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512278 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192613 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302952 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.114 0.000 0.000 -151.114 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.114 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.114000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34253E+00 :EFG001: EFG = 0.45660 *10**21 V / m**2 V20 TOT/SRF= 0.39543 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22830 0.00000 0.00000 -0.22830 0.00000 0.00000 0.00000 -0.22830 0.00000 0.00000 -0.22830 0.00000 0.00000 0.00000 0.45660 0.00000 0.00000 0.45660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59810 *10**21 V / m**2 V20 TOT/SRF= -3.98207 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29905 0.00000 0.00000 2.29905 0.00000 0.00000 0.00000 2.29905 0.00000 0.00000 2.29905 0.00000 0.00000 0.00000 -4.59810 0.00000 0.00000 -4.59810 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.941 0.000 0.000 -701.941 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401486E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401486E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046642E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046642E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557186E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557186E-02 :DEN : DENSITY INTEGRALS = -5974.766902 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46601 v5,v5c,v5x -1.37073 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67547 v5,v5c,v5x 0.00287 0.67835 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522640 -3.5522640 -3.5442837 -3.5442837 -3.5426477 :EIG00006: -3.5408380 -2.9732006 -2.9728329 -2.1773428 -2.1772903 :EIG00011: -2.1767513 -2.1765965 -2.1758842 -2.1758842 -2.1757524 :EIG00016: -2.1757524 -2.1747842 -2.1747467 -0.4962417 -0.3967083 :EIG00021: -0.0044122 0.0916183 0.1379364 0.1379364 0.1730112 :EIG00026: 0.2340787 0.2340787 0.2736662 0.2927492 0.3475401 :EIG00031: 0.3563186 0.3563186 0.3945899 0.4766820 0.5779319 :EIG00036: 0.5779319 0.6147309 0.7289651 0.7628499 0.8250500 :EIG00041: 0.8250500 0.8257928 0.9272215 1.0980728 1.1368519 :EIG00046: 1.1368519 1.1625395 1.2070737 1.2198599 1.2198599 :EIG00051: 1.3343403 1.3741269 1.5010605 1.5085725 1.5085725 :EIG00056: 1.6338672 1.6338672 1.6412311 1.7081400 1.7081400 :EIG00061: 1.7565506 1.7741919 1.8150098 1.9704006 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178341 2.00000000 :BAN00025: 25 0.140311 0.206703 2.00000000 :BAN00026: 26 0.181377 0.244961 2.00000000 :BAN00027: 27 0.208321 0.250293 2.00000000 :BAN00028: 28 0.216069 0.296879 2.00000000 :BAN00029: 29 0.222548 0.315611 2.00000000 :BAN00030: 30 0.231442 0.347541 1.95333811 :BAN00031: 31 0.286581 0.366023 1.89424588 :BAN00032: 32 0.286642 0.370060 1.86356092 :BAN00033: 33 0.322232 0.460029 0.17750089 :BAN00034: 34 0.322992 0.484502 0.11135420 :BAN00035: 35 0.403008 0.577932 0.00000000 :BAN00036: 36 0.403043 0.578068 0.00000000 :BAN00037: 37 0.614731 0.793153 0.00000000 :BAN00038: 38 0.626982 0.816279 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153051 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2492 1.2234 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.479778 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630803 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519867156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455918165 = 26.1217124739 sum_i Sigma_oo(i)*n(i)/2= 81.5909798002 *n/2= 81.5893446053 :EORB -0.682619129206 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444963016 Ry :2S 001: 2S -59.371638469 Ry :2PP001: 2P* -51.073600510 Ry :2P 001: 2P -50.156198917 Ry :3S 001: 3S -6.039781180 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.860 0.000 0.000 550.860 :1S 002: 1S -860.281510156 Ry :2S 002: 2S -108.413565231 Ry :2PP002: 2P* -96.770162554 Ry :2P 002: 2P -94.082872308 Ry :3S 002: 3S -13.170323309 Ry :3PP002: 3P* -9.259271860 Ry :3P 002: 3P -8.890216709 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983102 0.000000 14883.114233 14889.097336 :RTO002: 2 39.161631 0.000000 34991.579698 35030.741329 :RTO003: 3 13.990115 0.000000 0.000000 13.990115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514218 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522428 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512300 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545656 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522281 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512278 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192613 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000107 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000043 :DIS : CHARGE DISTANCE ( 0.0000107 for atom 1 spin 1) 0.0000068 :BIG check (qbig,qrms,qtot) 0.356D-05 0.519D-05 0.678D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88511 DISTAN 0.0000075 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000039 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 245 :INFO : Reduction 0.5200 Expected 0.4004 Next 0.4700 All 0.3139 :INFO : Bounds 0.400D+00 0.200D+00 0.213D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.655 RED 0.520 PRED 0.400 NEXT 0.470 :INFO : DMIXM and Projections 0.200D+00 0.470D+00 :DIRP : |BROYD|= 0.776D-04 |PRATT|= 0.226D-04 ANGLE= 8.3 DEGREES :DIRB : |BROYD|= 0.129D-03 |PRATT|= 0.442D-04 ANGLE= 28.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545368 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522358 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512305 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302957 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.081 0.000 0.000 -151.081 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.081 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.081000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34253E+00 :EFG001: EFG = 0.45584 *10**21 V / m**2 V20 TOT/SRF= 0.39477 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22792 0.00000 0.00000 -0.22792 0.00000 0.00000 0.00000 -0.22792 0.00000 0.00000 -0.22792 0.00000 0.00000 0.00000 0.45584 0.00000 0.00000 0.45584 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60040 *10**21 V / m**2 V20 TOT/SRF= -3.98406 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30020 0.00000 0.00000 2.30020 0.00000 0.00000 0.00000 2.30020 0.00000 0.00000 2.30020 0.00000 0.00000 0.00000 -4.60040 0.00000 0.00000 -4.60040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.914 0.000 0.000 -701.914 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402008E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402008E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046347E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046347E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557080E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557080E-02 :DEN : DENSITY INTEGRALS = -5974.766986 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46601 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522634 -3.5522634 -3.5442831 -3.5442831 -3.5426469 :EIG00006: -3.5408372 -2.9731996 -2.9728320 -2.1773428 -2.1772903 :EIG00011: -2.1767513 -2.1765964 -2.1758838 -2.1758838 -2.1757520 :EIG00016: -2.1757520 -2.1747836 -2.1747461 -0.4962429 -0.3967094 :EIG00021: -0.0044131 0.0916176 0.1379361 0.1379361 0.1730112 :EIG00026: 0.2340780 0.2340780 0.2736665 0.2927496 0.3475403 :EIG00031: 0.3563185 0.3563185 0.3945904 0.4766814 0.5779313 :EIG00036: 0.5779313 0.6147300 0.7289642 0.7628493 0.8250489 :EIG00041: 0.8250489 0.8257917 0.9272203 1.0980717 1.1368507 :EIG00046: 1.1368507 1.1625393 1.2070735 1.2198588 1.2198588 :EIG00051: 1.3343392 1.3741256 1.5010590 1.5085714 1.5085714 :EIG00056: 1.6338658 1.6338658 1.6412296 1.7081390 1.7081390 :EIG00061: 1.7565497 1.7741908 1.8150090 1.9703995 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178340 2.00000000 :BAN00025: 25 0.140310 0.206703 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250293 2.00000000 :BAN00028: 28 0.216069 0.296879 2.00000000 :BAN00029: 29 0.222547 0.315612 2.00000000 :BAN00030: 30 0.231441 0.347541 1.95333869 :BAN00031: 31 0.286581 0.366023 1.89424468 :BAN00032: 32 0.286642 0.370059 1.86356014 :BAN00033: 33 0.322232 0.460029 0.17750104 :BAN00034: 34 0.322993 0.484501 0.11135544 :BAN00035: 35 0.403008 0.577931 0.00000000 :BAN00036: 36 0.403043 0.578067 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152861 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508315 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626571 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519713854 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962184 Ry :2S 001: 2S -59.371637052 Ry :2PP001: 2P* -51.073599098 Ry :2P 001: 2P -50.156197503 Ry :3S 001: 3S -6.039780487 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.841 0.000 0.000 550.841 :1S 002: 1S -860.281507231 Ry :2S 002: 2S -108.413563196 Ry :2PP002: 2P* -96.770160350 Ry :2P 002: 2P -94.082870125 Ry :3S 002: 3S -13.170322916 Ry :3PP002: 3P* -9.259271476 Ry :3P 002: 3P -8.890216351 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983463 0.000000 14883.114084 14889.097547 :RTO002: 2 39.161636 0.000000 34991.579680 35030.741316 :RTO003: 3 13.990115 0.000000 0.000000 13.990115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516319 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520529 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193138 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545368 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522358 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512305 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001484 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000343 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000432 :DIS : CHARGE DISTANCE ( 0.0001484 for atom 1 spin 1) 0.0000753 :BIG check (qbig,qrms,qtot) 0.495D-04 0.646D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000617 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.364D+01 :INFO : Number of Memory Steps 8 Skipping 246 :INFO : Reduction 11.8125 Expected 0.4700 Next 0.0548 All 13.9921 :INFO : Bounds 0.100D+00 0.200D+00 0.182D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 3.638 RED 11.813 PRED 0.470 NEXT 0.055 :INFO : DMIXM and Projections 0.100D+00 0.548D-01 :DIRP : |BROYD|= 0.555D-04 |PRATT|= 0.535D-04 ANGLE= 70.3 DEGREES :DIRB : |BROYD|= 0.991D-04 |PRATT|= 0.309D-03 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545575 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522303 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512281 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.073 0.000 0.000 -151.073 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.073 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.073000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34253E+00 :EFG001: EFG = 0.45657 *10**21 V / m**2 V20 TOT/SRF= 0.39540 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22828 0.00000 0.00000 -0.22828 0.00000 0.00000 0.00000 -0.22828 0.00000 0.00000 -0.22828 0.00000 0.00000 0.00000 0.45657 0.00000 0.00000 0.45657 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59859 *10**21 V / m**2 V20 TOT/SRF= -3.98250 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29929 0.00000 0.00000 2.29929 0.00000 0.00000 0.00000 2.29929 0.00000 0.00000 2.29929 0.00000 0.00000 0.00000 -4.59859 0.00000 0.00000 -4.59859 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.955 0.000 0.000 -701.955 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401637E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401637E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046591E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046591E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557143E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557143E-02 :DEN : DENSITY INTEGRALS = -5974.766901 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522636 -3.5522636 -3.5442834 -3.5442834 -3.5426484 :EIG00006: -3.5408387 -2.9732000 -2.9728324 -2.1773430 -2.1772905 :EIG00011: -2.1767515 -2.1765966 -2.1758843 -2.1758843 -2.1757525 :EIG00016: -2.1757525 -2.1747843 -2.1747468 -0.4962423 -0.3967089 :EIG00021: -0.0044125 0.0916182 0.1379359 0.1379359 0.1730114 :EIG00026: 0.2340782 0.2340782 0.2736658 0.2927487 0.3475405 :EIG00031: 0.3563182 0.3563182 0.3945903 0.4766818 0.5779315 :EIG00036: 0.5779315 0.6147305 0.7289648 0.7628495 0.8250498 :EIG00041: 0.8250498 0.8257922 0.9272211 1.0980726 1.1368516 :EIG00046: 1.1368516 1.1625393 1.2070736 1.2198595 1.2198595 :EIG00051: 1.3343400 1.3741264 1.5010601 1.5085722 1.5085722 :EIG00056: 1.6338668 1.6338668 1.6412304 1.7081396 1.7081396 :EIG00061: 1.7565501 1.7741913 1.8150096 1.9704003 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178340 2.00000000 :BAN00025: 25 0.140310 0.206703 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250293 2.00000000 :BAN00028: 28 0.216069 0.296878 2.00000000 :BAN00029: 29 0.222548 0.315611 2.00000000 :BAN00030: 30 0.231442 0.347541 1.95333899 :BAN00031: 31 0.286581 0.366023 1.89424217 :BAN00032: 32 0.286642 0.370059 1.86356097 :BAN00033: 33 0.322231 0.460029 0.17750309 :BAN00034: 34 0.322992 0.484501 0.11135477 :BAN00035: 35 0.403008 0.577931 0.00000000 :BAN00036: 36 0.403043 0.578067 0.00000000 :BAN00037: 37 0.614731 0.793153 0.00000000 :BAN00038: 38 0.626982 0.816278 0.00000000 :BAN00039: 39 0.691224 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152869 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.507900 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626629 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519728841 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444963225 Ry :2S 001: 2S -59.371638347 Ry :2PP001: 2P* -51.073600409 Ry :2P 001: 2P -50.156198813 Ry :3S 001: 3S -6.039781170 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.869 0.000 0.000 550.869 :1S 002: 1S -860.281509443 Ry :2S 002: 2S -108.413564797 Ry :2PP002: 2P* -96.770162068 Ry :2P 002: 2P -94.082871828 Ry :3S 002: 3S -13.170323410 Ry :3PP002: 3P* -9.259271965 Ry :3P 002: 3P -8.890216823 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983465 0.000000 14883.114165 14889.097630 :RTO002: 2 39.161649 0.000000 34991.579711 35030.741361 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516225 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193122 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545575 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522303 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512281 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0001404 for atom 1 spin 1) 0.0000732 :BIG check (qbig,qrms,qtot) 0.468D-04 0.618D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88510 DISTAN 0.0000342 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000600 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 247 :INFO : Reduction 0.9675 Expected 0.0548 Next 0.0185 All 0.9720 :INFO : Bounds 0.103D+00 0.200D+00 0.539D+01 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 3.623 RED 0.968 PRED 0.055 NEXT 0.019 :INFO : DMIXM and Projections 0.103D+00 0.185D-01 :DIRP : |BROYD|= 0.794D-04 |PRATT|= 0.528D-04 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.158D-03 |PRATT|= 0.309D-03 ANGLE= 116.2 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545304 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522370 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.086 0.000 0.000 -151.086 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.086 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34253E+00 :EFG001: EFG = 0.45562 *10**21 V / m**2 V20 TOT/SRF= 0.39458 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22781 0.00000 0.00000 -0.22781 0.00000 0.00000 0.00000 -0.22781 0.00000 0.00000 -0.22781 0.00000 0.00000 0.00000 0.45562 0.00000 0.00000 0.45562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60128 *10**21 V / m**2 V20 TOT/SRF= -3.98483 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 -4.60128 0.00000 0.00000 -4.60128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.888 0.000 0.000 -701.888 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402154E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402154E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557090E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557090E-02 :DEN : DENSITY INTEGRALS = -5974.767082 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46601 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522640 -3.5522640 -3.5442838 -3.5442838 -3.5426460 :EIG00006: -3.5408363 -2.9731994 -2.9728318 -2.1773418 -2.1772892 :EIG00011: -2.1767503 -2.1765954 -2.1758825 -2.1758825 -2.1757507 :EIG00016: -2.1757507 -2.1747823 -2.1747448 -0.4962428 -0.3967093 :EIG00021: -0.0044132 0.0916170 0.1379362 0.1379362 0.1730105 :EIG00026: 0.2340781 0.2340781 0.2736669 0.2927501 0.3475395 :EIG00031: 0.3563186 0.3563186 0.3945897 0.4766814 0.5779314 :EIG00036: 0.5779314 0.6147300 0.7289637 0.7628494 0.8250487 :EIG00041: 0.8250487 0.8257919 0.9272202 1.0980715 1.1368506 :EIG00046: 1.1368506 1.1625395 1.2070738 1.2198588 1.2198588 :EIG00051: 1.3343390 1.3741255 1.5010586 1.5085713 1.5085713 :EIG00056: 1.6338656 1.6338656 1.6412293 1.7081389 1.7081389 :EIG00061: 1.7565498 1.7741908 1.8150088 1.9703993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178340 2.00000000 :BAN00025: 25 0.140310 0.206703 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250293 2.00000000 :BAN00028: 28 0.216069 0.296880 2.00000000 :BAN00029: 29 0.222547 0.315612 2.00000000 :BAN00030: 30 0.231441 0.347540 1.95333745 :BAN00031: 31 0.286581 0.366023 1.89425019 :BAN00032: 32 0.286642 0.370059 1.86355994 :BAN00033: 33 0.322232 0.460029 0.17749750 :BAN00034: 34 0.322993 0.484501 0.11135492 :BAN00035: 35 0.403008 0.577931 0.00000000 :BAN00036: 36 0.403043 0.578067 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152862 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508775 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626538 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -94.519691460 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962094 Ry :2S 001: 2S -59.371636994 Ry :2PP001: 2P* -51.073599022 Ry :2P 001: 2P -50.156197428 Ry :3S 001: 3S -6.039780602 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.820 0.000 0.000 550.820 :1S 002: 1S -860.281504194 Ry :2S 002: 2S -108.413560671 Ry :2PP002: 2P* -96.770157726 Ry :2P 002: 2P -94.082867514 Ry :3S 002: 3S -13.170321642 Ry :3PP002: 3P* -9.259270210 Ry :3P 002: 3P -8.890215107 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983464 0.000000 14883.114078 14889.097542 :RTO002: 2 39.161621 0.000000 34991.579632 35030.741254 :RTO003: 3 13.990113 0.000000 0.000000 13.990113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516334 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520537 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545304 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522370 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001480 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000429 :DIS : CHARGE DISTANCE ( 0.0001480 for atom 1 spin 1) 0.0000743 :BIG check (qbig,qrms,qtot) 0.493D-04 0.643D-04 0.743D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000366 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000627 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.361D+01 :INFO : Number of Memory Steps 8 Skipping 248 :INFO : Reduction 1.0580 Expected 0.0185 Next 0.0166 All 1.0469 :INFO : Bounds 0.983D-01 0.200D+00 0.601D+01 0.983D-01 :DIRM : MEMORY 8/8 RESCALE 3.608 RED 1.058 PRED 0.019 NEXT 0.017 :INFO : DMIXM and Projections 0.983D-01 0.166D-01 :DIRP : |BROYD|= 0.593D-05 |PRATT|= 0.537D-04 ANGLE= 148.0 DEGREES :DIRB : |BROYD|= 0.247D-04 |PRATT|= 0.309D-03 ANGLE= 145.3 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545291 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522377 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512319 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304722 TOTAL FORCE IN mRy/a.u. = |F| Fx 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 15.323 0.000 0.000 -15.323 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 -151.068 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.068000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34253E+00 :EFG001: EFG = 0.45557 *10**21 V / m**2 V20 TOT/SRF= 0.39453 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22778 0.00000 0.00000 -0.22778 0.00000 0.00000 0.00000 -0.22778 0.00000 0.00000 -0.22778 0.00000 0.00000 0.00000 0.45557 0.00000 0.00000 0.45557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60141 *10**21 V / m**2 V20 TOT/SRF= -3.98494 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30070 0.00000 0.00000 2.30070 0.00000 0.00000 0.00000 2.30070 0.00000 0.00000 2.30070 0.00000 0.00000 0.00000 -4.60141 0.00000 0.00000 -4.60141 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.889 0.000 0.000 -701.889 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402159E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402159E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557096E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557096E-02 :DEN : DENSITY INTEGRALS = -5974.767128 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46601 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522639 -3.5522639 -3.5442836 -3.5442836 -3.5426453 :EIG00006: -3.5408356 -2.9731997 -2.9728321 -2.1773414 -2.1772888 :EIG00011: -2.1767499 -2.1765950 -2.1758821 -2.1758821 -2.1757503 :EIG00016: -2.1757503 -2.1747819 -2.1747444 -0.4962428 -0.3967092 :EIG00021: -0.0044132 0.0916169 0.1379365 0.1379365 0.1730106 :EIG00026: 0.2340783 0.2340783 0.2736673 0.2927506 0.3475395 :EIG00031: 0.3563189 0.3563189 0.3945898 0.4766815 0.5779316 :EIG00036: 0.5779316 0.6147300 0.7289638 0.7628496 0.8250486 :EIG00041: 0.8250486 0.8257921 0.9272202 1.0980715 1.1368506 :EIG00046: 1.1368506 1.1625396 1.2070738 1.2198588 1.2198588 :EIG00051: 1.3343391 1.3741256 1.5010584 1.5085712 1.5085712 :EIG00056: 1.6338655 1.6338655 1.6412293 1.7081389 1.7081389 :EIG00061: 1.7565500 1.7741909 1.8150088 1.9703993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178340 2.00000000 :BAN00025: 25 0.140310 0.206703 2.00000000 :BAN00026: 26 0.181376 0.244961 2.00000000 :BAN00027: 27 0.208320 0.250293 2.00000000 :BAN00028: 28 0.216069 0.296880 2.00000000 :BAN00029: 29 0.222547 0.315612 2.00000000 :BAN00030: 30 0.231441 0.347540 1.95333724 :BAN00031: 31 0.286582 0.366023 1.89425148 :BAN00032: 32 0.286642 0.370060 1.86355972 :BAN00033: 33 0.322233 0.460029 0.17749651 :BAN00034: 34 0.322993 0.484501 0.11135505 :BAN00035: 35 0.403009 0.577932 0.00000000 :BAN00036: 36 0.403043 0.578067 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152859 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508934 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626544 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519675874 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962101 Ry :2S 001: 2S -59.371636733 Ry :2PP001: 2P* -51.073598792 Ry :2P 001: 2P -50.156197196 Ry :3S 001: 3S -6.039780222 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.820 0.000 0.000 550.820 :1S 002: 1S -860.281503220 Ry :2S 002: 2S -108.413559828 Ry :2PP002: 2P* -96.770156855 Ry :2P 002: 2P -94.082866647 Ry :3S 002: 3S -13.170321204 Ry :3PP002: 3P* -9.259269777 Ry :3P 002: 3P -8.890214682 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983464 0.000000 14883.114074 14889.097538 :RTO002: 2 39.161619 0.000000 34991.579623 35030.741242 :RTO003: 3 13.990115 0.000000 0.000000 13.990115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516356 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520511 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193146 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545291 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522377 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512319 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001507 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000433 :DIS : CHARGE DISTANCE ( 0.0001507 for atom 1 spin 1) 0.0000755 :BIG check (qbig,qrms,qtot) 0.502D-04 0.654D-04 0.755D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000370 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000635 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.359D+01 :INFO : Number of Memory Steps 8 Skipping 249 :INFO : Reduction 1.0120 Expected 0.0166 Next 0.0165 All 1.0122 :INFO : Bounds 0.971D-01 0.200D+00 0.605D+01 0.971D-01 :DIRM : MEMORY 8/8 RESCALE 3.593 RED 1.012 PRED 0.017 NEXT 0.017 :INFO : DMIXM and Projections 0.971D-01 0.165D-01 :DIRP : |BROYD|= 0.247D-04 |PRATT|= 0.535D-04 ANGLE= 34.0 DEGREES :DIRB : |BROYD|= 0.114D-03 |PRATT|= 0.309D-03 ANGLE= 32.1 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545277 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522372 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512317 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.069 0.000 0.000 -151.069 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.069 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.069000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34253E+00 :EFG001: EFG = 0.45583 *10**21 V / m**2 V20 TOT/SRF= 0.39476 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22791 0.00000 0.00000 -0.22791 0.00000 0.00000 0.00000 -0.22791 0.00000 0.00000 -0.22791 0.00000 0.00000 0.00000 0.45583 0.00000 0.00000 0.45583 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60109 *10**21 V / m**2 V20 TOT/SRF= -3.98466 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30055 0.00000 0.00000 2.30055 0.00000 0.00000 0.00000 2.30055 0.00000 0.00000 2.30055 0.00000 0.00000 0.00000 -4.60109 0.00000 0.00000 -4.60109 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.920 0.000 0.000 -701.920 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402221E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402221E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046273E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046273E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557032E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557032E-02 :DEN : DENSITY INTEGRALS = -5974.767040 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522639 -3.5522639 -3.5442836 -3.5442836 -3.5426488 :EIG00006: -3.5408391 -2.9731985 -2.9728308 -2.1773420 -2.1772895 :EIG00011: -2.1767505 -2.1765956 -2.1758827 -2.1758827 -2.1757509 :EIG00016: -2.1757509 -2.1747826 -2.1747451 -0.4962434 -0.3967099 :EIG00021: -0.0044134 0.0916171 0.1379350 0.1379350 0.1730108 :EIG00026: 0.2340771 0.2340771 0.2736653 0.2927482 0.3475400 :EIG00031: 0.3563174 0.3563174 0.3945900 0.4766812 0.5779305 :EIG00036: 0.5779305 0.6147296 0.7289636 0.7628485 0.8250487 :EIG00041: 0.8250487 0.8257908 0.9272199 1.0980717 1.1368502 :EIG00046: 1.1368502 1.1625390 1.2070735 1.2198584 1.2198584 :EIG00051: 1.3343387 1.3741249 1.5010586 1.5085712 1.5085712 :EIG00056: 1.6338654 1.6338654 1.6412287 1.7081384 1.7081384 :EIG00061: 1.7565490 1.7741899 1.8150087 1.9703994 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178339 2.00000000 :BAN00025: 25 0.140309 0.206702 2.00000000 :BAN00026: 26 0.181376 0.244959 2.00000000 :BAN00027: 27 0.208319 0.250293 2.00000000 :BAN00028: 28 0.216068 0.296878 2.00000000 :BAN00029: 29 0.222546 0.315610 2.00000000 :BAN00030: 30 0.231440 0.347541 1.95333930 :BAN00031: 31 0.286580 0.366022 1.89424118 :BAN00032: 32 0.286641 0.370058 1.86356080 :BAN00033: 33 0.322231 0.460028 0.17750339 :BAN00034: 34 0.322991 0.484501 0.11135533 :BAN00035: 35 0.403008 0.577931 0.00000000 :BAN00036: 36 0.403042 0.578066 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691223 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.507873 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626513 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519722735 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962486 Ry :2S 001: 2S -59.371637477 Ry :2PP001: 2P* -51.073599481 Ry :2P 001: 2P -50.156197890 Ry :3S 001: 3S -6.039781438 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.844 0.000 0.000 550.844 :1S 002: 1S -860.281503890 Ry :2S 002: 2S -108.413560545 Ry :2PP002: 2P* -96.770157568 Ry :2P 002: 2P -94.082867360 Ry :3S 002: 3S -13.170321847 Ry :3PP002: 3P* -9.259270420 Ry :3P 002: 3P -8.890215324 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983467 0.000000 14883.114030 14889.097497 :RTO002: 2 39.161626 0.000000 34991.579644 35030.741270 :RTO003: 3 13.990108 0.000000 0.000000 13.990108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516291 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520570 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512650 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545277 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522372 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512317 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001455 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0001455 for atom 1 spin 1) 0.0000728 :BIG check (qbig,qrms,qtot) 0.485D-04 0.631D-04 0.728D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000352 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000604 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 250 :INFO : Reduction 0.9505 Expected 0.0165 Next 0.0201 All 0.9504 :INFO : Bounds 0.102D+00 0.200D+00 0.499D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.655 RED 0.950 PRED 0.017 NEXT 0.020 :INFO : DMIXM and Projections 0.102D+00 0.201D-01 :DIRP : |BROYD|= 0.202D-04 |PRATT|= 0.544D-04 ANGLE= 155.0 DEGREES :DIRB : |BROYD|= 0.825D-04 |PRATT|= 0.309D-03 ANGLE= 147.6 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545234 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522394 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192665 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.076 0.000 0.000 -151.076 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34253E+00 :EFG001: EFG = 0.45545 *10**21 V / m**2 V20 TOT/SRF= 0.39443 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22772 0.00000 0.00000 -0.22772 0.00000 0.00000 0.00000 -0.22772 0.00000 0.00000 -0.22772 0.00000 0.00000 0.00000 0.45545 0.00000 0.00000 0.45545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60148 *10**21 V / m**2 V20 TOT/SRF= -3.98500 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30074 0.00000 0.00000 2.30074 0.00000 0.00000 0.00000 2.30074 0.00000 0.00000 2.30074 0.00000 0.00000 0.00000 -4.60148 0.00000 0.00000 -4.60148 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.916 0.000 0.000 -701.916 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402225E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402225E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046207E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557059E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557059E-02 :DEN : DENSITY INTEGRALS = -5974.767125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46601 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522635 -3.5522635 -3.5442832 -3.5442832 -3.5426458 :EIG00006: -3.5408361 -2.9731995 -2.9728319 -2.1773414 -2.1772888 :EIG00011: -2.1767499 -2.1765950 -2.1758821 -2.1758821 -2.1757503 :EIG00016: -2.1757503 -2.1747819 -2.1747444 -0.4962432 -0.3967095 :EIG00021: -0.0044134 0.0916170 0.1379362 0.1379362 0.1730109 :EIG00026: 0.2340780 0.2340780 0.2736670 0.2927503 0.3475400 :EIG00031: 0.3563186 0.3563186 0.3945902 0.4766813 0.5779314 :EIG00036: 0.5779314 0.6147297 0.7289636 0.7628493 0.8250484 :EIG00041: 0.8250484 0.8257917 0.9272199 1.0980713 1.1368503 :EIG00046: 1.1368503 1.1625394 1.2070737 1.2198586 1.2198586 :EIG00051: 1.3343389 1.3741253 1.5010582 1.5085710 1.5085710 :EIG00056: 1.6338653 1.6338653 1.6412288 1.7081387 1.7081387 :EIG00061: 1.7565496 1.7741905 1.8150087 1.9703991 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178340 2.00000000 :BAN00025: 25 0.140310 0.206703 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250293 2.00000000 :BAN00028: 28 0.216069 0.296880 2.00000000 :BAN00029: 29 0.222547 0.315612 2.00000000 :BAN00030: 30 0.231440 0.347541 1.95333807 :BAN00031: 31 0.286582 0.366023 1.89424780 :BAN00032: 32 0.286642 0.370059 1.86355987 :BAN00033: 33 0.322233 0.460029 0.17749868 :BAN00034: 34 0.322993 0.484501 0.11135558 :BAN00035: 35 0.403009 0.577931 0.00000000 :BAN00036: 36 0.403043 0.578067 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152858 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508638 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626535 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519678936 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962682 Ry :2S 001: 2S -59.371636813 Ry :2PP001: 2P* -51.073598925 Ry :2P 001: 2P -50.156197324 Ry :3S 001: 3S -6.039780128 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.839 0.000 0.000 550.839 :1S 002: 1S -860.281502949 Ry :2S 002: 2S -108.413559673 Ry :2PP002: 2P* -96.770156681 Ry :2P 002: 2P -94.082866476 Ry :3S 002: 3S -13.170321170 Ry :3PP002: 3P* -9.259269747 Ry :3P 002: 3P -8.890214655 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983465 0.000000 14883.114027 14889.097491 :RTO002: 2 39.161618 0.000000 34991.579644 35030.741262 :RTO003: 3 13.990114 0.000000 0.000000 13.990114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516372 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520498 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193147 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545234 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522394 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192665 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000429 :DIS : CHARGE DISTANCE ( 0.0001532 for atom 1 spin 1) 0.0000764 :BIG check (qbig,qrms,qtot) 0.511D-04 0.663D-04 0.764D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000368 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000630 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 251 :INFO : Reduction 1.0445 Expected 0.0201 Next 0.0162 All 1.0433 :INFO : Bounds 0.979D-01 0.200D+00 0.616D+01 0.979D-01 :DIRM : MEMORY 8/8 RESCALE 3.834 RED 1.045 PRED 0.020 NEXT 0.016 :INFO : DMIXM and Projections 0.979D-01 0.162D-01 :DIRP : |BROYD|= 0.213D-04 |PRATT|= 0.572D-04 ANGLE= 24.5 DEGREES :DIRB : |BROYD|= 0.793D-04 |PRATT|= 0.309D-03 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.098 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545302 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522363 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512313 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.077 0.000 0.000 -151.077 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.077 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.077000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34253E+00 :EFG001: EFG = 0.45610 *10**21 V / m**2 V20 TOT/SRF= 0.39500 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22805 0.00000 0.00000 -0.22805 0.00000 0.00000 0.00000 -0.22805 0.00000 0.00000 -0.22805 0.00000 0.00000 0.00000 0.45610 0.00000 0.00000 0.45610 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60111 *10**21 V / m**2 V20 TOT/SRF= -3.98468 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30056 0.00000 0.00000 2.30056 0.00000 0.00000 0.00000 2.30056 0.00000 0.00000 2.30056 0.00000 0.00000 0.00000 -4.60111 0.00000 0.00000 -4.60111 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.913 0.000 0.000 -701.913 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402251E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402251E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046264E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046264E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557066E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557066E-02 :DEN : DENSITY INTEGRALS = -5974.767053 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522638 -3.5522638 -3.5442835 -3.5442835 -3.5426486 :EIG00006: -3.5408390 -2.9731987 -2.9728311 -2.1773420 -2.1772895 :EIG00011: -2.1767505 -2.1765956 -2.1758827 -2.1758827 -2.1757509 :EIG00016: -2.1757509 -2.1747825 -2.1747450 -0.4962433 -0.3967098 :EIG00021: -0.0044133 0.0916173 0.1379352 0.1379352 0.1730110 :EIG00026: 0.2340773 0.2340773 0.2736655 0.2927483 0.3475401 :EIG00031: 0.3563176 0.3563176 0.3945902 0.4766813 0.5779306 :EIG00036: 0.5779306 0.6147297 0.7289638 0.7628486 0.8250488 :EIG00041: 0.8250488 0.8257910 0.9272200 1.0980718 1.1368504 :EIG00046: 1.1368504 1.1625391 1.2070737 1.2198586 1.2198586 :EIG00051: 1.3343388 1.3741250 1.5010589 1.5085713 1.5085713 :EIG00056: 1.6338656 1.6338656 1.6412289 1.7081387 1.7081387 :EIG00061: 1.7565492 1.7741901 1.8150089 1.9703995 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178339 2.00000000 :BAN00025: 25 0.140309 0.206702 2.00000000 :BAN00026: 26 0.181376 0.244959 2.00000000 :BAN00027: 27 0.208320 0.250293 2.00000000 :BAN00028: 28 0.216068 0.296878 2.00000000 :BAN00029: 29 0.222547 0.315611 2.00000000 :BAN00030: 30 0.231441 0.347541 1.95333927 :BAN00031: 31 0.286581 0.366022 1.89424136 :BAN00032: 32 0.286641 0.370059 1.86356065 :BAN00033: 33 0.322231 0.460028 0.17750344 :BAN00034: 34 0.322992 0.484501 0.11135528 :BAN00035: 35 0.403008 0.577931 0.00000000 :BAN00036: 36 0.403042 0.578066 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691223 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152865 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.507885 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626500 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519717969 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962182 Ry :2S 001: 2S -59.371637352 Ry :2PP001: 2P* -51.073599336 Ry :2P 001: 2P -50.156197746 Ry :3S 001: 3S -6.039781346 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.838 0.000 0.000 550.838 :1S 002: 1S -860.281503653 Ry :2S 002: 2S -108.413560346 Ry :2PP002: 2P* -96.770157357 Ry :2P 002: 2P -94.082867151 Ry :3S 002: 3S -13.170321840 Ry :3PP002: 3P* -9.259270412 Ry :3P 002: 3P -8.890215318 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983466 0.000000 14883.114022 14889.097488 :RTO002: 2 39.161628 0.000000 34991.579651 35030.741279 :RTO003: 3 13.990110 0.000000 0.000000 13.990110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516289 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520568 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193131 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545302 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522363 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512313 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001449 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000409 :DIS : CHARGE DISTANCE ( 0.0001449 for atom 1 spin 1) 0.0000727 :BIG check (qbig,qrms,qtot) 0.483D-04 0.629D-04 0.727D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000352 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000604 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.398D+01 :INFO : Number of Memory Steps 8 Skipping 252 :INFO : Reduction 0.9574 Expected 0.0162 Next 0.0157 All 0.9588 :INFO : Bounds 0.102D+00 0.200D+00 0.636D+01 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 3.977 RED 0.957 PRED 0.016 NEXT 0.016 :INFO : DMIXM and Projections 0.102D+00 0.157D-01 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.592D-04 ANGLE= 24.8 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.310D-03 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522320 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.075 0.000 0.000 -151.075 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.075 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34253E+00 :EFG001: EFG = 0.45717 *10**21 V / m**2 V20 TOT/SRF= 0.39592 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22859 0.00000 0.00000 -0.22859 0.00000 0.00000 0.00000 -0.22859 0.00000 0.00000 -0.22859 0.00000 0.00000 0.00000 0.45717 0.00000 0.00000 0.45717 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60058 *10**21 V / m**2 V20 TOT/SRF= -3.98422 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30029 0.00000 0.00000 2.30029 0.00000 0.00000 0.00000 2.30029 0.00000 0.00000 2.30029 0.00000 0.00000 0.00000 -4.60058 0.00000 0.00000 -4.60058 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.918 0.000 0.000 -701.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.322 0.000 0.000 -15.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402329E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402329E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046358E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046358E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557079E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557079E-02 :DEN : DENSITY INTEGRALS = -5974.766967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37073 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522640 -3.5522640 -3.5442837 -3.5442837 -3.5426530 :EIG00006: -3.5408433 -2.9731981 -2.9728305 -2.1773427 -2.1772902 :EIG00011: -2.1767512 -2.1765963 -2.1758834 -2.1758834 -2.1757516 :EIG00016: -2.1757516 -2.1747833 -2.1747458 -0.4962435 -0.3967102 :EIG00021: -0.0044130 0.0916180 0.1379335 0.1379335 0.1730114 :EIG00026: 0.2340762 0.2340762 0.2736631 0.2927453 0.3475406 :EIG00031: 0.3563160 0.3563160 0.3945904 0.4766813 0.5779294 :EIG00036: 0.5779294 0.6147297 0.7289641 0.7628476 0.8250495 :EIG00041: 0.8250495 0.8257898 0.9272201 1.0980725 1.1368505 :EIG00046: 1.1368505 1.1625387 1.2070736 1.2198585 1.2198585 :EIG00051: 1.3343387 1.3741246 1.5010598 1.5085716 1.5085716 :EIG00056: 1.6338659 1.6338659 1.6412289 1.7081386 1.7081386 :EIG00061: 1.7565484 1.7741893 1.8150091 1.9704001 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178339 2.00000000 :BAN00025: 25 0.140308 0.206701 2.00000000 :BAN00026: 26 0.181375 0.244958 2.00000000 :BAN00027: 27 0.208319 0.250292 2.00000000 :BAN00028: 28 0.216067 0.296875 2.00000000 :BAN00029: 29 0.222547 0.315609 2.00000000 :BAN00030: 30 0.231441 0.347541 1.95334158 :BAN00031: 31 0.286579 0.366021 1.89422958 :BAN00032: 32 0.286640 0.370057 1.86356180 :BAN00033: 33 0.322229 0.460027 0.17751185 :BAN00034: 34 0.322989 0.484501 0.11135519 :BAN00035: 35 0.403006 0.577929 0.00000000 :BAN00036: 36 0.403041 0.578065 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691223 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152874 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.506603 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851977 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626451 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619311 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129447 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519769923 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444961601 Ry :2S 001: 2S -59.371638004 Ry :2PP001: 2P* -51.073599833 Ry :2P 001: 2P -50.156198258 Ry :3S 001: 3S -6.039782942 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.843 0.000 0.000 550.843 :1S 002: 1S -860.281504209 Ry :2S 002: 2S -108.413560906 Ry :2PP002: 2P* -96.770157910 Ry :2P 002: 2P -94.082867705 Ry :3S 002: 3S -13.170322600 Ry :3PP002: 3P* -9.259271168 Ry :3P 002: 3P -8.890216076 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983468 0.000000 14883.113997 14889.097465 :RTO002: 2 39.161640 0.000000 34991.579668 35030.741308 :RTO003: 3 13.990108 0.000000 0.000000 13.990108 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516178 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520660 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512637 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193109 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522320 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001342 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000318 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000378 :DIS : CHARGE DISTANCE ( 0.0001342 for atom 1 spin 1) 0.0000680 :BIG check (qbig,qrms,qtot) 0.447D-04 0.584D-04 0.680D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000326 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000563 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 253 :INFO : Reduction 0.9298 Expected 0.0157 Next 0.0171 All 0.9325 :INFO : Bounds 0.110D+00 0.200D+00 0.586D+01 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.930 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.110D+00 0.171D-01 :DIRP : |BROYD|= 0.251D-04 |PRATT|= 0.598D-04 ANGLE= 20.4 DEGREES :DIRB : |BROYD|= 0.102D-03 |PRATT|= 0.310D-03 ANGLE= 30.2 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545428 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522294 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512299 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192693 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304725 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.075 0.000 0.000 -151.075 partial forces :FOR003: 3.ATOM 15.322 0.000 0.000 -15.322 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 -151.075 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.322 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 -151.075000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.322000000 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 = 0.34253E+00 :EFG001: EFG = 0.45773 *10**21 V / m**2 V20 TOT/SRF= 0.39641 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22887 0.00000 0.00000 -0.22887 0.00000 0.00000 0.00000 -0.22887 0.00000 0.00000 -0.22887 0.00000 0.00000 0.00000 0.45773 0.00000 0.00000 0.45773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60025 *10**21 V / m**2 V20 TOT/SRF= -3.98393 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30012 0.00000 0.00000 2.30012 0.00000 0.00000 0.00000 2.30012 0.00000 0.00000 2.30012 0.00000 0.00000 0.00000 -4.60025 0.00000 0.00000 -4.60025 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.925 0.000 0.000 -701.925 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402379E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402379E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046427E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046427E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557075E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557075E-02 :DEN : DENSITY INTEGRALS = -5974.766904 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522644 -3.5522644 -3.5442841 -3.5442841 -3.5426563 :EIG00006: -3.5408466 -2.9731976 -2.9728300 -2.1773429 -2.1772904 :EIG00011: -2.1767513 -2.1765964 -2.1758836 -2.1758836 -2.1757518 :EIG00016: -2.1757518 -2.1747835 -2.1747460 -0.4962437 -0.3967104 :EIG00021: -0.0044129 0.0916183 0.1379322 0.1379322 0.1730114 :EIG00026: 0.2340754 0.2340754 0.2736613 0.2927430 0.3475408 :EIG00031: 0.3563148 0.3563148 0.3945903 0.4766813 0.5779286 :EIG00036: 0.5779286 0.6147297 0.7289641 0.7628468 0.8250498 :EIG00041: 0.8250498 0.8257889 0.9272201 1.0980729 1.1368505 :EIG00046: 1.1368505 1.1625383 1.2070736 1.2198584 1.2198584 :EIG00051: 1.3343385 1.3741243 1.5010603 1.5085718 1.5085718 :EIG00056: 1.6338661 1.6338661 1.6412288 1.7081384 1.7081384 :EIG00061: 1.7565477 1.7741887 1.8150092 1.9704004 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178338 2.00000000 :BAN00025: 25 0.140307 0.206700 2.00000000 :BAN00026: 26 0.181375 0.244957 2.00000000 :BAN00027: 27 0.208319 0.250291 2.00000000 :BAN00028: 28 0.216065 0.296873 2.00000000 :BAN00029: 29 0.222547 0.315607 2.00000000 :BAN00030: 30 0.231441 0.347542 1.95334299 :BAN00031: 31 0.286578 0.366019 1.89422185 :BAN00032: 32 0.286639 0.370056 1.86356285 :BAN00033: 33 0.322227 0.460026 0.17751739 :BAN00034: 34 0.322987 0.484501 0.11135491 :BAN00035: 35 0.403005 0.577929 0.00000000 :BAN00036: 36 0.403040 0.578064 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691222 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152882 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3389 1.2500 1.2233 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.505713 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626419 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129447 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519806405 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444961961 Ry :2S 001: 2S -59.371638978 Ry :2PP001: 2P* -51.073600730 Ry :2P 001: 2P -50.156199161 Ry :3S 001: 3S -6.039784351 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.849 0.000 0.000 550.849 :1S 002: 1S -860.281504444 Ry :2S 002: 2S -108.413561115 Ry :2PP002: 2P* -96.770158123 Ry :2P 002: 2P -94.082867918 Ry :3S 002: 3S -13.170322769 Ry :3PP002: 3P* -9.259271336 Ry :3P 002: 3P -8.890216244 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983471 0.000000 14883.113997 14889.097468 :RTO002: 2 39.161641 0.000000 34991.579670 35030.741311 :RTO003: 3 13.990106 0.000000 0.000000 13.990106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516091 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520743 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512614 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193093 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545428 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522294 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512299 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192693 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000297 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000358 :DIS : CHARGE DISTANCE ( 0.0001255 for atom 1 spin 1) 0.0000637 :BIG check (qbig,qrms,qtot) 0.418D-04 0.546D-04 0.637D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000307 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000532 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 254 :INFO : Reduction 0.9432 Expected 0.0171 Next 0.0373 All 0.9437 :INFO : Bounds 0.116D+00 0.200D+00 0.268D+01 0.116D+00 :DIRM : MEMORY 8/8 RESCALE 4.530 RED 0.943 PRED 0.017 NEXT 0.037 :INFO : DMIXM and Projections 0.116D+00 0.373D-01 :DIRP : |BROYD|= 0.470D-03 |PRATT|= 0.669D-04 ANGLE= 20.8 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.311D-03 ANGLE= 30.0 DEGREES MSEC1 MIXING SCHEME WITH 0.116 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521941 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304728 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.076 0.000 0.000 -151.076 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -151.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -151.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34253E+00 :EFG001: EFG = 0.46634 *10**21 V / m**2 V20 TOT/SRF= 0.40386 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23317 0.00000 0.00000 -0.23317 0.00000 0.00000 0.00000 -0.23317 0.00000 0.00000 -0.23317 0.00000 0.00000 0.00000 0.46634 0.00000 0.00000 0.46634 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59527 *10**21 V / m**2 V20 TOT/SRF= -3.97962 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29764 0.00000 0.00000 2.29764 0.00000 0.00000 0.00000 2.29764 0.00000 0.00000 2.29764 0.00000 0.00000 0.00000 -4.59527 0.00000 0.00000 -4.59527 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.100 0.000 0.000 -702.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047581E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047581E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556833E-02 :DEN : DENSITY INTEGRALS = -5974.765825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522687 -3.5522687 -3.5442886 -3.5442886 -3.5427119 :EIG00006: -3.5409023 -2.9731893 -2.9728216 -2.1773465 -2.1772940 :EIG00011: -2.1767546 -2.1765997 -2.1758875 -2.1758875 -2.1757557 :EIG00016: -2.1757557 -2.1747877 -2.1747502 -0.4962477 -0.3967152 :EIG00021: -0.0044124 0.0916233 0.1379103 0.1379103 0.1730132 :EIG00026: 0.2340607 0.2340607 0.2736309 0.2927043 0.3475452 :EIG00031: 0.3562935 0.3562935 0.3945910 0.4766804 0.5779140 :EIG00036: 0.5779140 0.6147274 0.7289646 0.7628319 0.8250545 :EIG00041: 0.8250545 0.8257726 0.9272187 1.0980782 1.1368485 :EIG00046: 1.1368485 1.1625307 1.2070720 1.2198561 1.2198561 :EIG00051: 1.3343354 1.3741175 1.5010683 1.5085740 1.5085740 :EIG00056: 1.6338674 1.6338674 1.6412251 1.7081335 1.7081335 :EIG00061: 1.7565355 1.7741770 1.8150095 1.9704047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244940 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216045 0.296838 2.00000000 :BAN00029: 29 0.222546 0.315580 2.00000000 :BAN00030: 30 0.231442 0.347546 1.95337045 :BAN00031: 31 0.286558 0.365999 1.89407881 :BAN00032: 32 0.286624 0.370037 1.86357974 :BAN00033: 33 0.322195 0.460013 0.17761769 :BAN00034: 34 0.322956 0.484499 0.11135331 :BAN00035: 35 0.402987 0.577914 0.00000000 :BAN00036: 36 0.403021 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153005 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3390 1.2498 1.2232 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.489982 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625915 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129433 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520422515 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9431143787 = 26.1213566754 sum_i Sigma_oo(i)*n(i)/2= 81.5887265777 *n/2= 81.5999033997 :EORB -0.684535420166 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968948 Ry :2S 001: 2S -59.371653991 Ry :2PP001: 2P* -51.073614686 Ry :2P 001: 2P -50.156213212 Ry :3S 001: 3S -6.039806176 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.008 0.000 0.000 551.008 :1S 002: 1S -860.281508850 Ry :2S 002: 2S -108.413565324 Ry :2PP002: 2P* -96.770162370 Ry :2P 002: 2P -94.082872160 Ry :3S 002: 3S -13.170326506 Ry :3PP002: 3P* -9.259275078 Ry :3P 002: 3P -8.890219978 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983521 0.000000 14883.113836 14889.097357 :RTO002: 2 39.161661 0.000000 34991.579765 35030.741426 :RTO003: 3 13.990069 0.000000 0.000000 13.990069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514785 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512288 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521941 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000048 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000038 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0000048 for atom 1 spin 1) 0.0000033 :BIG check (qbig,qrms,qtot) 0.158D-05 0.256D-05 0.334D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000027 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000014 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 255 :INFO : Reduction 0.0657 Expected 0.0373 Next 0.9734 All 0.0317 :INFO : Bounds 0.232D+00 0.200D+00 0.103D+00 0.103D+00 :DIRM : MEMORY 8/8 RESCALE 4.053 RED 0.066 PRED 0.037 NEXT 0.973 :INFO : DMIXM and Projections 0.103D+00 0.973D+00 :DIRP : |BROYD|= 0.655D-05 |PRATT|= 0.471D-05 ANGLE= 17.4 DEGREES :DIRB : |BROYD|= 0.133D-04 |PRATT|= 0.871D-05 ANGLE= 31.3 DEGREES MSEC1 MIXING SCHEME WITH 0.103 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545821 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521948 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512300 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304753 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.092 0.000 0.000 -151.092 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.092 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.092000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34253E+00 :EFG001: EFG = 0.46633 *10**21 V / m**2 V20 TOT/SRF= 0.40385 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 0.46633 0.00000 0.00000 0.46633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59546 *10**21 V / m**2 V20 TOT/SRF= -3.97978 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29773 0.00000 0.00000 2.29773 0.00000 0.00000 0.00000 2.29773 0.00000 0.00000 2.29773 0.00000 0.00000 0.00000 -4.59546 0.00000 0.00000 -4.59546 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.096 0.000 0.000 -702.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047565E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047565E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556833E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556833E-02 :DEN : DENSITY INTEGRALS = -5974.765815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522686 -3.5522686 -3.5442885 -3.5442885 -3.5427119 :EIG00006: -3.5409023 -2.9731896 -2.9728219 -2.1773465 -2.1772940 :EIG00011: -2.1767546 -2.1765997 -2.1758875 -2.1758875 -2.1757557 :EIG00016: -2.1757557 -2.1747877 -2.1747502 -0.4962477 -0.3967153 :EIG00021: -0.0044124 0.0916233 0.1379103 0.1379103 0.1730133 :EIG00026: 0.2340607 0.2340607 0.2736310 0.2927044 0.3475453 :EIG00031: 0.3562935 0.3562935 0.3945912 0.4766803 0.5779140 :EIG00036: 0.5779140 0.6147274 0.7289646 0.7628318 0.8250544 :EIG00041: 0.8250544 0.8257725 0.9272186 1.0980781 1.1368484 :EIG00046: 1.1368484 1.1625307 1.2070720 1.2198561 1.2198561 :EIG00051: 1.3343353 1.3741174 1.5010682 1.5085739 1.5085739 :EIG00056: 1.6338673 1.6338673 1.6412251 1.7081334 1.7081334 :EIG00061: 1.7565354 1.7741769 1.8150094 1.9704045 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244940 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216045 0.296838 2.00000000 :BAN00029: 29 0.222546 0.315580 2.00000000 :BAN00030: 30 0.231442 0.347546 1.95337064 :BAN00031: 31 0.286558 0.366000 1.89407812 :BAN00032: 32 0.286624 0.370037 1.86357969 :BAN00033: 33 0.322195 0.460013 0.17761805 :BAN00034: 34 0.322956 0.484499 0.11135350 :BAN00035: 35 0.402987 0.577914 0.00000000 :BAN00036: 36 0.403021 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152328 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462858 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625308 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519814779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969755 Ry :2S 001: 2S -59.371654304 Ry :2PP001: 2P* -51.073615062 Ry :2P 001: 2P -50.156213582 Ry :3S 001: 3S -6.039806096 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.005 0.000 0.000 551.005 :1S 002: 1S -860.281508951 Ry :2S 002: 2S -108.413565381 Ry :2PP002: 2P* -96.770162435 Ry :2P 002: 2P -94.082872224 Ry :3S 002: 3S -13.170326509 Ry :3PP002: 3P* -9.259275082 Ry :3P 002: 3P -8.890219982 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983863 0.000000 14883.113851 14889.097714 :RTO002: 2 39.162359 0.000000 34991.579752 35030.742111 :RTO003: 3 13.990098 0.000000 0.000000 13.990098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521227 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515199 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514804 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193880 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545821 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521948 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512300 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004974 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002304 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000994 :DIS : CHARGE DISTANCE ( 0.0004974 for atom 1 spin 1) 0.0002757 :BIG check (qbig,qrms,qtot) 0.166D-03 0.227D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000645 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001152 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 256 :INFO : Reduction 58.7605 Expected 0.9734 Next 0.0143 All 68.1867 :INFO : Bounds 0.514D-01 0.200D+00 0.699D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.056 RED 58.761 PRED 0.973 NEXT 0.014 :INFO : DMIXM and Projections 0.514D-01 0.143D-01 :DIRP : |BROYD|= 0.570D-05 |PRATT|= 0.557D-04 ANGLE= 80.4 DEGREES :DIRB : |BROYD|= 0.123D-04 |PRATT|= 0.297D-03 ANGLE= 66.3 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545847 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521938 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512296 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.091 0.000 0.000 -151.091 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.091 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.091000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34253E+00 :EFG001: EFG = 0.46643 *10**21 V / m**2 V20 TOT/SRF= 0.40394 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23322 0.00000 0.00000 -0.23322 0.00000 0.00000 0.00000 -0.23322 0.00000 0.00000 -0.23322 0.00000 0.00000 0.00000 0.46643 0.00000 0.00000 0.46643 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59531 *10**21 V / m**2 V20 TOT/SRF= -3.97966 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29766 0.00000 0.00000 2.29766 0.00000 0.00000 0.00000 2.29766 0.00000 0.00000 2.29766 0.00000 0.00000 0.00000 -4.59531 0.00000 0.00000 -4.59531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.099 0.000 0.000 -702.099 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403420E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403420E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047576E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047576E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556840E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556840E-02 :DEN : DENSITY INTEGRALS = -5974.765808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522689 -3.5522689 -3.5442888 -3.5442888 -3.5427121 :EIG00006: -3.5409025 -2.9731893 -2.9728217 -2.1773466 -2.1772940 :EIG00011: -2.1767547 -2.1765998 -2.1758875 -2.1758875 -2.1757557 :EIG00016: -2.1757557 -2.1747878 -2.1747503 -0.4962477 -0.3967152 :EIG00021: -0.0044124 0.0916232 0.1379102 0.1379102 0.1730131 :EIG00026: 0.2340607 0.2340607 0.2736308 0.2927041 0.3475451 :EIG00031: 0.3562933 0.3562933 0.3945909 0.4766804 0.5779139 :EIG00036: 0.5779139 0.6147274 0.7289645 0.7628319 0.8250545 :EIG00041: 0.8250545 0.8257726 0.9272187 1.0980783 1.1368485 :EIG00046: 1.1368485 1.1625308 1.2070720 1.2198561 1.2198561 :EIG00051: 1.3343354 1.3741175 1.5010684 1.5085740 1.5085740 :EIG00056: 1.6338674 1.6338674 1.6412251 1.7081335 1.7081335 :EIG00061: 1.7565355 1.7741770 1.8150095 1.9704047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244939 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216045 0.296837 2.00000000 :BAN00029: 29 0.222546 0.315580 2.00000000 :BAN00030: 30 0.231442 0.347546 1.95337040 :BAN00031: 31 0.286558 0.365999 1.89407887 :BAN00032: 32 0.286624 0.370037 1.86357982 :BAN00033: 33 0.322195 0.460013 0.17761773 :BAN00034: 34 0.322955 0.484499 0.11135318 :BAN00035: 35 0.402986 0.577914 0.00000000 :BAN00036: 36 0.403021 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152330 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462857 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625303 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519821266 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969398 Ry :2S 001: 2S -59.371654358 Ry :2PP001: 2P* -51.073615065 Ry :2P 001: 2P -50.156213590 Ry :3S 001: 3S -6.039806389 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.006 0.000 0.000 551.006 :1S 002: 1S -860.281508913 Ry :2S 002: 2S -108.413565373 Ry :2PP002: 2P* -96.770162420 Ry :2P 002: 2P -94.082872210 Ry :3S 002: 3S -13.170326584 Ry :3PP002: 3P* -9.259275156 Ry :3P 002: 3P -8.890220056 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983864 0.000000 14883.113843 14889.097707 :RTO002: 2 39.162362 0.000000 34991.579761 35030.742123 :RTO003: 3 13.990097 0.000000 0.000000 13.990097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515219 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514799 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193875 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545847 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521938 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512296 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004951 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000990 :DIS : CHARGE DISTANCE ( 0.0004951 for atom 1 spin 1) 0.0002748 :BIG check (qbig,qrms,qtot) 0.165D-03 0.227D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000645 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001147 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.406D+01 :INFO : Number of Memory Steps 8 Skipping 257 :INFO : Reduction 0.9973 Expected 0.0143 Next 0.0135 All 0.9962 :INFO : Bounds 0.516D-01 0.200D+00 0.741D+01 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.063 RED 0.997 PRED 0.014 NEXT 0.014 :INFO : DMIXM and Projections 0.516D-01 0.135D-01 :DIRP : |BROYD|= 0.105D-04 |PRATT|= 0.559D-04 ANGLE= 104.5 DEGREES :DIRB : |BROYD|= 0.251D-04 |PRATT|= 0.297D-03 ANGLE= 114.9 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545801 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304041 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.093 0.000 0.000 -151.093 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.093 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.093000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34253E+00 :EFG001: EFG = 0.46628 *10**21 V / m**2 V20 TOT/SRF= 0.40381 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23314 0.00000 0.00000 -0.23314 0.00000 0.00000 0.00000 -0.23314 0.00000 0.00000 -0.23314 0.00000 0.00000 0.00000 0.46628 0.00000 0.00000 0.46628 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59557 *10**21 V / m**2 V20 TOT/SRF= -3.97988 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 -4.59557 0.00000 0.00000 -4.59557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.091 0.000 0.000 -702.091 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.316 0.000 0.000 -15.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403450E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403450E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047558E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047558E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556828E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556828E-02 :DEN : DENSITY INTEGRALS = -5974.765819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522683 -3.5522683 -3.5442881 -3.5442881 -3.5427117 :EIG00006: -3.5409021 -2.9731898 -2.9728222 -2.1773465 -2.1772940 :EIG00011: -2.1767546 -2.1765997 -2.1758875 -2.1758875 -2.1757557 :EIG00016: -2.1757557 -2.1747877 -2.1747502 -0.4962477 -0.3967153 :EIG00021: -0.0044124 0.0916235 0.1379104 0.1379104 0.1730136 :EIG00026: 0.2340608 0.2340608 0.2736311 0.2927045 0.3475457 :EIG00031: 0.3562936 0.3562936 0.3945915 0.4766803 0.5779140 :EIG00036: 0.5779140 0.6147273 0.7289647 0.7628318 0.8250543 :EIG00041: 0.8250543 0.8257724 0.9272185 1.0980779 1.1368483 :EIG00046: 1.1368483 1.1625307 1.2070719 1.2198560 1.2198560 :EIG00051: 1.3343352 1.3741174 1.5010682 1.5085738 1.5085738 :EIG00056: 1.6338672 1.6338672 1.6412251 1.7081334 1.7081334 :EIG00061: 1.7565353 1.7741769 1.8150094 1.9704044 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244940 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216046 0.296838 2.00000000 :BAN00029: 29 0.222546 0.315580 2.00000000 :BAN00030: 30 0.231442 0.347546 1.95337102 :BAN00031: 31 0.286558 0.366000 1.89407675 :BAN00032: 32 0.286624 0.370037 1.86357953 :BAN00033: 33 0.322195 0.460013 0.17761883 :BAN00034: 34 0.322956 0.484499 0.11135387 :BAN00035: 35 0.402987 0.577914 0.00000000 :BAN00036: 36 0.403021 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152326 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462806 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852194 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625312 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519809451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444970002 Ry :2S 001: 2S -59.371654220 Ry :2PP001: 2P* -51.073615018 Ry :2P 001: 2P -50.156213535 Ry :3S 001: 3S -6.039805805 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.003 0.000 0.000 551.003 :1S 002: 1S -860.281509066 Ry :2S 002: 2S -108.413565464 Ry :2PP002: 2P* -96.770162524 Ry :2P 002: 2P -94.082872312 Ry :3S 002: 3S -13.170326514 Ry :3PP002: 3P* -9.259275089 Ry :3P 002: 3P -8.890219987 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983862 0.000000 14883.113856 14889.097719 :RTO002: 2 39.162358 0.000000 34991.579745 35030.742102 :RTO003: 3 13.990099 0.000000 0.000000 13.990099 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521248 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515178 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514809 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193884 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545801 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512303 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004995 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002308 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000997 :DIS : CHARGE DISTANCE ( 0.0004995 for atom 1 spin 1) 0.0002767 :BIG check (qbig,qrms,qtot) 0.166D-03 0.228D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000647 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001156 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.407D+01 :INFO : Number of Memory Steps 8 Skipping 258 :INFO : Reduction 1.0061 Expected 0.0135 Next 0.0134 All 1.0078 :INFO : Bounds 0.512D-01 0.200D+00 0.744D+01 0.512D-01 :DIRM : MEMORY 8/8 RESCALE 4.070 RED 1.006 PRED 0.014 NEXT 0.013 :INFO : DMIXM and Projections 0.512D-01 0.134D-01 :DIRP : |BROYD|= 0.146D-05 |PRATT|= 0.558D-04 ANGLE= 135.9 DEGREES :DIRB : |BROYD|= 0.395D-05 |PRATT|= 0.297D-03 ANGLE= 116.7 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545802 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521956 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512301 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.088 0.000 0.000 -151.088 partial forces :FOR003: 3.ATOM 15.316 0.000 0.000 -15.316 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 -151.088 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.316 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 -151.088000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.316000000 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 = 0.34253E+00 :EFG001: EFG = 0.46633 *10**21 V / m**2 V20 TOT/SRF= 0.40385 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 -0.23316 0.00000 0.00000 -0.23316 0.00000 0.00000 0.00000 0.46633 0.00000 0.00000 0.46633 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59559 *10**21 V / m**2 V20 TOT/SRF= -3.97990 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 2.29779 0.00000 0.00000 2.29779 0.00000 0.00000 0.00000 -4.59559 0.00000 0.00000 -4.59559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.085 0.000 0.000 -702.085 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.316 0.000 0.000 -15.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403457E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403457E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047557E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047557E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556831E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556831E-02 :DEN : DENSITY INTEGRALS = -5974.765820 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522680 -3.5522680 -3.5442879 -3.5442879 -3.5427116 :EIG00006: -3.5409020 -2.9731899 -2.9728222 -2.1773467 -2.1772941 :EIG00011: -2.1767548 -2.1765999 -2.1758876 -2.1758876 -2.1757558 :EIG00016: -2.1757558 -2.1747878 -2.1747503 -0.4962477 -0.3967153 :EIG00021: -0.0044124 0.0916237 0.1379105 0.1379105 0.1730139 :EIG00026: 0.2340609 0.2340609 0.2736311 0.2927046 0.3475460 :EIG00031: 0.3562937 0.3562937 0.3945918 0.4766802 0.5779140 :EIG00036: 0.5779140 0.6147273 0.7289648 0.7628318 0.8250543 :EIG00041: 0.8250543 0.8257724 0.9272185 1.0980778 1.1368483 :EIG00046: 1.1368483 1.1625307 1.2070719 1.2198560 1.2198560 :EIG00051: 1.3343352 1.3741174 1.5010682 1.5085738 1.5085738 :EIG00056: 1.6338672 1.6338672 1.6412253 1.7081335 1.7081335 :EIG00061: 1.7565353 1.7741769 1.8150094 1.9704043 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244940 2.00000000 :BAN00027: 27 0.208312 0.250282 2.00000000 :BAN00028: 28 0.216046 0.296838 2.00000000 :BAN00029: 29 0.222546 0.315580 2.00000000 :BAN00030: 30 0.231442 0.347547 1.95337129 :BAN00031: 31 0.286558 0.366000 1.89407582 :BAN00032: 32 0.286624 0.370037 1.86357936 :BAN00033: 33 0.322195 0.460014 0.17761944 :BAN00034: 34 0.322956 0.484499 0.11135409 :BAN00035: 35 0.402987 0.577914 0.00000000 :BAN00036: 36 0.403021 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152324 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462770 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852195 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625312 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619389 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519806493 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969866 Ry :2S 001: 2S -59.371654068 Ry :2PP001: 2P* -51.073614870 Ry :2P 001: 2P -50.156213386 Ry :3S 001: 3S -6.039805597 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.000 0.000 0.000 551.000 :1S 002: 1S -860.281509225 Ry :2S 002: 2S -108.413565609 Ry :2PP002: 2P* -96.770162670 Ry :2P 002: 2P -94.082872458 Ry :3S 002: 3S -13.170326642 Ry :3PP002: 3P* -9.259275215 Ry :3P 002: 3P -8.890220113 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983861 0.000000 14883.113856 14889.097717 :RTO002: 2 39.162359 0.000000 34991.579746 35030.742105 :RTO003: 3 13.990100 0.000000 0.000000 13.990100 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515163 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514815 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193887 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545802 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521956 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512301 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192842 :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 = 0.0002314 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001000 :DIS : CHARGE DISTANCE ( 0.0005006 for atom 1 spin 1) 0.0002773 :BIG check (qbig,qrms,qtot) 0.167D-03 0.229D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000649 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001159 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 259 :INFO : Reduction 1.0022 Expected 0.0134 Next 0.0137 All 1.0022 :INFO : Bounds 0.511D-01 0.200D+00 0.731D+01 0.511D-01 :DIRM : MEMORY 8/8 RESCALE 4.077 RED 1.002 PRED 0.013 NEXT 0.014 :INFO : DMIXM and Projections 0.511D-01 0.137D-01 :DIRP : |BROYD|= 0.531D-05 |PRATT|= 0.559D-04 ANGLE= 45.9 DEGREES :DIRB : |BROYD|= 0.141D-04 |PRATT|= 0.297D-03 ANGLE= 64.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545798 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512307 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.085 0.000 0.000 -151.085 partial forces :FOR003: 3.ATOM 15.316 0.000 0.000 -15.316 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 -151.085 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.316 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 -151.085000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.316000000 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 = 0.34252E+00 :EFG001: EFG = 0.46615 *10**21 V / m**2 V20 TOT/SRF= 0.40370 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23308 0.00000 0.00000 -0.23308 0.00000 0.00000 0.00000 -0.23308 0.00000 0.00000 -0.23308 0.00000 0.00000 0.00000 0.46615 0.00000 0.00000 0.46615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59554 *10**21 V / m**2 V20 TOT/SRF= -3.97985 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29777 0.00000 0.00000 2.29777 0.00000 0.00000 0.00000 2.29777 0.00000 0.00000 2.29777 0.00000 0.00000 0.00000 -4.59554 0.00000 0.00000 -4.59554 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.106 0.000 0.000 -702.106 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403431E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403431E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047559E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047559E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556820E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556820E-02 :DEN : DENSITY INTEGRALS = -5974.765814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522689 -3.5522689 -3.5442887 -3.5442887 -3.5427120 :EIG00006: -3.5409024 -2.9731896 -2.9728219 -2.1773462 -2.1772937 :EIG00011: -2.1767543 -2.1765995 -2.1758872 -2.1758872 -2.1757554 :EIG00016: -2.1757554 -2.1747875 -2.1747500 -0.4962478 -0.3967153 :EIG00021: -0.0044126 0.0916230 0.1379101 0.1379101 0.1730129 :EIG00026: 0.2340606 0.2340606 0.2736309 0.2927042 0.3475450 :EIG00031: 0.3562933 0.3562933 0.3945909 0.4766803 0.5779140 :EIG00036: 0.5779140 0.6147273 0.7289643 0.7628318 0.8250542 :EIG00041: 0.8250542 0.8257725 0.9272185 1.0980781 1.1368482 :EIG00046: 1.1368482 1.1625307 1.2070720 1.2198560 1.2198560 :EIG00051: 1.3343353 1.3741174 1.5010680 1.5085738 1.5085738 :EIG00056: 1.6338672 1.6338672 1.6412248 1.7081332 1.7081332 :EIG00061: 1.7565354 1.7741768 1.8150093 1.9704045 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244939 2.00000000 :BAN00027: 27 0.208312 0.250281 2.00000000 :BAN00028: 28 0.216045 0.296837 2.00000000 :BAN00029: 29 0.222545 0.315580 2.00000000 :BAN00030: 30 0.231441 0.347546 1.95337040 :BAN00031: 31 0.286558 0.365999 1.89407891 :BAN00032: 32 0.286624 0.370036 1.86357996 :BAN00033: 33 0.322195 0.460013 0.17761740 :BAN00034: 34 0.322955 0.484499 0.11135333 :BAN00035: 35 0.402987 0.577914 0.00000000 :BAN00036: 36 0.403021 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816275 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152329 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462885 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852193 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625317 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619388 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519817156 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444970276 Ry :2S 001: 2S -59.371654543 Ry :2PP001: 2P* -51.073615332 Ry :2P 001: 2P -50.156213849 Ry :3S 001: 3S -6.039806298 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.012 0.000 0.000 551.012 :1S 002: 1S -860.281508725 Ry :2S 002: 2S -108.413565156 Ry :2PP002: 2P* -96.770162211 Ry :2P 002: 2P -94.082872000 Ry :3S 002: 3S -13.170326233 Ry :3PP002: 3P* -9.259274809 Ry :3P 002: 3P -8.890219708 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983866 0.000000 14883.113857 14889.097723 :RTO002: 2 39.162354 0.000000 34991.579740 35030.742094 :RTO003: 3 13.990098 0.000000 0.000000 13.990098 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521220 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515213 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514795 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193878 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545798 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512307 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004969 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000992 :DIS : CHARGE DISTANCE ( 0.0004969 for atom 1 spin 1) 0.0002751 :BIG check (qbig,qrms,qtot) 0.166D-03 0.227D-03 0.275D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001150 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 260 :INFO : Reduction 0.9925 Expected 0.0137 Next 0.0113 All 0.9927 :INFO : Bounds 0.514D-01 0.200D+00 0.883D+01 0.514D-01 :DIRM : MEMORY 8/8 RESCALE 4.085 RED 0.992 PRED 0.014 NEXT 0.011 :INFO : DMIXM and Projections 0.514D-01 0.113D-01 :DIRP : |BROYD|= 0.146D-04 |PRATT|= 0.560D-04 ANGLE= 127.5 DEGREES :DIRB : |BROYD|= 0.401D-04 |PRATT|= 0.297D-03 ANGLE= 115.0 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545789 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512301 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304040 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.094 0.000 0.000 -151.094 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.094 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.094000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34253E+00 :EFG001: EFG = 0.46646 *10**21 V / m**2 V20 TOT/SRF= 0.40397 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23323 0.00000 0.00000 -0.23323 0.00000 0.00000 0.00000 -0.23323 0.00000 0.00000 -0.23323 0.00000 0.00000 0.00000 0.46646 0.00000 0.00000 0.46646 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59571 *10**21 V / m**2 V20 TOT/SRF= -3.98000 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29786 0.00000 0.00000 2.29786 0.00000 0.00000 0.00000 2.29786 0.00000 0.00000 2.29786 0.00000 0.00000 0.00000 -4.59571 0.00000 0.00000 -4.59571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.070 0.000 0.000 -702.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.316 0.000 0.000 -15.316 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403510E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403510E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556842E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556842E-02 :DEN : DENSITY INTEGRALS = -5974.765837 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522672 -3.5522672 -3.5442870 -3.5442870 -3.5427111 :EIG00006: -3.5409015 -2.9731902 -2.9728226 -2.1773468 -2.1772942 :EIG00011: -2.1767548 -2.1766000 -2.1758876 -2.1758876 -2.1757558 :EIG00016: -2.1757558 -2.1747879 -2.1747504 -0.4962475 -0.3967152 :EIG00021: -0.0044122 0.0916243 0.1379110 0.1379110 0.1730148 :EIG00026: 0.2340612 0.2340612 0.2736314 0.2927050 0.3475469 :EIG00031: 0.3562941 0.3562941 0.3945926 0.4766803 0.5779141 :EIG00036: 0.5779141 0.6147274 0.7289652 0.7628319 0.8250544 :EIG00041: 0.8250544 0.8257723 0.9272185 1.0980776 1.1368483 :EIG00046: 1.1368483 1.1625307 1.2070718 1.2198559 1.2198559 :EIG00051: 1.3343351 1.3741174 1.5010684 1.5085738 1.5085738 :EIG00056: 1.6338672 1.6338672 1.6412257 1.7081337 1.7081337 :EIG00061: 1.7565351 1.7741771 1.8150096 1.9704042 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178331 2.00000000 :BAN00025: 25 0.140292 0.206683 2.00000000 :BAN00026: 26 0.181366 0.244940 2.00000000 :BAN00027: 27 0.208313 0.250282 2.00000000 :BAN00028: 28 0.216046 0.296838 2.00000000 :BAN00029: 29 0.222547 0.315581 2.00000000 :BAN00030: 30 0.231442 0.347548 1.95337211 :BAN00031: 31 0.286559 0.366000 1.89407296 :BAN00032: 32 0.286625 0.370037 1.86357879 :BAN00033: 33 0.322196 0.460014 0.17762131 :BAN00034: 34 0.322957 0.484499 0.11135483 :BAN00035: 35 0.402988 0.577914 0.00000000 :BAN00036: 36 0.403022 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152319 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462680 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852197 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625306 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619390 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519788973 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444970183 Ry :2S 001: 2S -59.371653964 Ry :2PP001: 2P* -51.073614825 Ry :2P 001: 2P -50.156213336 Ry :3S 001: 3S -6.039804899 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.989 0.000 0.000 550.989 :1S 002: 1S -860.281509316 Ry :2S 002: 2S -108.413565668 Ry :2PP002: 2P* -96.770162733 Ry :2P 002: 2P -94.082872520 Ry :3S 002: 3S -13.170326707 Ry :3PP002: 3P* -9.259275280 Ry :3P 002: 3P -8.890220179 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983856 0.000000 14883.113865 14889.097720 :RTO002: 2 39.162359 0.000000 34991.579768 35030.742127 :RTO003: 3 13.990101 0.000000 0.000000 13.990101 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521304 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515113 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514833 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193898 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545789 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512301 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :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 = 0.0002330 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001010 :DIS : CHARGE DISTANCE ( 0.0005046 for atom 1 spin 1) 0.0002795 :BIG check (qbig,qrms,qtot) 0.168D-03 0.231D-03 0.280D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000654 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001168 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 261 :INFO : Reduction 1.0159 Expected 0.0113 Next 0.0081 All 1.0152 :INFO : Bounds 0.507D-01 0.200D+00 0.123D+02 0.507D-01 :DIRM : MEMORY 8/8 RESCALE 4.093 RED 1.016 PRED 0.011 NEXT 0.008 :INFO : DMIXM and Projections 0.507D-01 0.815D-02 :DIRP : |BROYD|= 0.255D-04 |PRATT|= 0.562D-04 ANGLE= 125.1 DEGREES :DIRB : |BROYD|= 0.740D-04 |PRATT|= 0.297D-03 ANGLE= 114.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512298 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304039 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.081 0.000 0.000 -151.081 partial forces :FOR003: 3.ATOM 15.316 0.000 0.000 -15.316 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 -151.081 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.316 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 -151.081000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.316000000 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 = 0.34253E+00 :EFG001: EFG = 0.46684 *10**21 V / m**2 V20 TOT/SRF= 0.40430 -0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23342 0.00000 0.00000 -0.23342 0.00000 0.00000 0.00000 -0.23342 0.00000 0.00000 -0.23342 0.00000 0.00000 0.00000 0.46684 0.00000 0.00000 0.46684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59600 *10**21 V / m**2 V20 TOT/SRF= -3.98026 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29800 0.00000 0.00000 2.29800 0.00000 0.00000 0.00000 2.29800 0.00000 0.00000 2.29800 0.00000 0.00000 0.00000 -4.59600 0.00000 0.00000 -4.59600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.030 0.000 0.000 -702.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.317 0.000 0.000 -15.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047561E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047561E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556871E-02 :DEN : DENSITY INTEGRALS = -5974.765882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37070 -0.60350 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522649 -3.5522649 -3.5442848 -3.5442848 -3.5427099 :EIG00006: -3.5409003 -2.9731910 -2.9728233 -2.1773470 -2.1772945 :EIG00011: -2.1767551 -2.1766002 -2.1758878 -2.1758878 -2.1757560 :EIG00016: -2.1757560 -2.1747880 -2.1747505 -0.4962470 -0.3967151 :EIG00021: -0.0044118 0.0916262 0.1379122 0.1379122 0.1730172 :EIG00026: 0.2340620 0.2340620 0.2736322 0.2927061 0.3475494 :EIG00031: 0.3562953 0.3562953 0.3945950 0.4766803 0.5779143 :EIG00036: 0.5779143 0.6147276 0.7289664 0.7628319 0.8250546 :EIG00041: 0.8250546 0.8257721 0.9272186 1.0980769 1.1368482 :EIG00046: 1.1368482 1.1625306 1.2070716 1.2198559 1.2198559 :EIG00051: 1.3343348 1.3741174 1.5010688 1.5085738 1.5085738 :EIG00056: 1.6338671 1.6338671 1.6412269 1.7081342 1.7081342 :EIG00061: 1.7565347 1.7741774 1.8150099 1.9704037 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178331 2.00000000 :BAN00025: 25 0.140293 0.206684 2.00000000 :BAN00026: 26 0.181367 0.244941 2.00000000 :BAN00027: 27 0.208314 0.250284 2.00000000 :BAN00028: 28 0.216048 0.296840 2.00000000 :BAN00029: 29 0.222548 0.315581 2.00000000 :BAN00030: 30 0.231443 0.347550 1.95337440 :BAN00031: 31 0.286561 0.366001 1.89406498 :BAN00032: 32 0.286627 0.370038 1.86357727 :BAN00033: 33 0.322198 0.460014 0.17762653 :BAN00034: 34 0.322958 0.484500 0.11135683 :BAN00035: 35 0.402989 0.577914 0.00000000 :BAN00036: 36 0.403023 0.578050 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152306 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462414 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625289 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519742098 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444970858 Ry :2S 001: 2S -59.371653596 Ry :2PP001: 2P* -51.073614607 Ry :2P 001: 2P -50.156213105 Ry :3S 001: 3S -6.039803006 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.964 0.000 0.000 550.964 :1S 002: 1S -860.281509603 Ry :2S 002: 2S -108.413565878 Ry :2PP002: 2P* -96.770162953 Ry :2P 002: 2P -94.082872739 Ry :3S 002: 3S -13.170326930 Ry :3PP002: 3P* -9.259275503 Ry :3P 002: 3P -8.890220403 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983842 0.000000 14883.113884 14889.097726 :RTO002: 2 39.162360 0.000000 34991.579832 35030.742192 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521421 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514880 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512298 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005155 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002374 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001035 :DIS : CHARGE DISTANCE ( 0.0005155 for atom 1 spin 1) 0.0002855 :BIG check (qbig,qrms,qtot) 0.172D-03 0.236D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001193 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 262 :INFO : Reduction 1.0226 Expected 0.0081 Next 0.0081 All 1.0213 :INFO : Bounds 0.496D-01 0.200D+00 0.123D+02 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.098 RED 1.023 PRED 0.008 NEXT 0.008 :INFO : DMIXM and Projections 0.496D-01 0.812D-02 :DIRP : |BROYD|= 0.765D-06 |PRATT|= 0.564D-04 ANGLE= 113.5 DEGREES :DIRB : |BROYD|= 0.154D-05 |PRATT|= 0.297D-03 ANGLE= 114.0 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545755 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521985 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512297 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192840 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304036 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.066 0.000 0.000 -151.066 partial forces :FOR003: 3.ATOM 15.317 0.000 0.000 -15.317 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 -151.066 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.317 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 -151.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.317000000 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 = 0.34253E+00 :EFG001: EFG = 0.46685 *10**21 V / m**2 V20 TOT/SRF= 0.40430 -0.01019 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23342 0.00000 0.00000 -0.23342 0.00000 0.00000 0.00000 -0.23342 0.00000 0.00000 -0.23342 0.00000 0.00000 0.00000 0.46685 0.00000 0.00000 0.46685 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59598 *10**21 V / m**2 V20 TOT/SRF= -3.98024 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29799 0.00000 0.00000 2.29799 0.00000 0.00000 0.00000 2.29799 0.00000 0.00000 2.29799 0.00000 0.00000 0.00000 -4.59598 0.00000 0.00000 -4.59598 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.030 0.000 0.000 -702.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.317 0.000 0.000 -15.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556870E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556870E-02 :DEN : DENSITY INTEGRALS = -5974.765882 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37070 -0.60350 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522648 -3.5522648 -3.5442847 -3.5442847 -3.5427098 :EIG00006: -3.5409002 -2.9731909 -2.9728233 -2.1773471 -2.1772946 :EIG00011: -2.1767552 -2.1766003 -2.1758879 -2.1758879 -2.1757561 :EIG00016: -2.1757561 -2.1747881 -2.1747506 -0.4962470 -0.3967151 :EIG00021: -0.0044118 0.0916262 0.1379122 0.1379122 0.1730173 :EIG00026: 0.2340620 0.2340620 0.2736322 0.2927062 0.3475495 :EIG00031: 0.3562953 0.3562953 0.3945951 0.4766803 0.5779143 :EIG00036: 0.5779143 0.6147276 0.7289664 0.7628319 0.8250546 :EIG00041: 0.8250546 0.8257721 0.9272186 1.0980769 1.1368482 :EIG00046: 1.1368482 1.1625306 1.2070716 1.2198559 1.2198559 :EIG00051: 1.3343348 1.3741174 1.5010688 1.5085738 1.5085738 :EIG00056: 1.6338671 1.6338671 1.6412270 1.7081342 1.7081342 :EIG00061: 1.7565347 1.7741774 1.8150100 1.9704037 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178331 2.00000000 :BAN00025: 25 0.140293 0.206684 2.00000000 :BAN00026: 26 0.181367 0.244941 2.00000000 :BAN00027: 27 0.208314 0.250284 2.00000000 :BAN00028: 28 0.216048 0.296840 2.00000000 :BAN00029: 29 0.222548 0.315581 2.00000000 :BAN00030: 30 0.231443 0.347550 1.95337447 :BAN00031: 31 0.286561 0.366001 1.89406472 :BAN00032: 32 0.286627 0.370039 1.86357722 :BAN00033: 33 0.322198 0.460014 0.17762669 :BAN00034: 34 0.322958 0.484500 0.11135690 :BAN00035: 35 0.402989 0.577914 0.00000000 :BAN00036: 36 0.403023 0.578050 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691214 0.862980 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152305 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2205 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.462403 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852202 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625288 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619393 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3116 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519741624 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444970682 Ry :2S 001: 2S -59.371653475 Ry :2PP001: 2P* -51.073614479 Ry :2P 001: 2P -50.156212977 Ry :3S 001: 3S -6.039802935 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.964 0.000 0.000 550.964 :1S 002: 1S -860.281509684 Ry :2S 002: 2S -108.413565959 Ry :2PP002: 2P* -96.770163034 Ry :2P 002: 2P -94.082872819 Ry :3S 002: 3S -13.170326997 Ry :3PP002: 3P* -9.259275570 Ry :3P 002: 3P -8.890220469 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983842 0.000000 14883.113883 14889.097725 :RTO002: 2 39.162361 0.000000 34991.579834 35030.742195 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1514974 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514882 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193926 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545755 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521985 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512297 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192840 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002377 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001036 :DIS : CHARGE DISTANCE ( 0.0005158 for atom 1 spin 1) 0.0002857 :BIG check (qbig,qrms,qtot) 0.172D-03 0.236D-03 0.286D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000670 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001194 :REDuction and DMIX in Broyd: 1.0994 0.2000 :INFO : Dynamic rescale 0.410D+01 :INFO : Number of Memory Steps 8 Skipping 263 :INFO : Reduction 1.0007 Expected 0.0081 Next 0.0087 All 1.0008 :INFO : Bounds 0.496D-01 0.200D+00 0.116D+02 0.496D-01 :DIRM : MEMORY 8/8 RESCALE 4.103 RED 1.001 PRED 0.008 NEXT 0.009 :INFO : DMIXM and Projections 0.496D-01 0.865D-02 :DIRP : |BROYD|= 0.537D-04 |PRATT|= 0.565D-04 ANGLE= 37.3 DEGREES :DIRB : |BROYD|= 0.180D-03 |PRATT|= 0.297D-03 ANGLE= 59.2 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521923 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512323 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192834 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304035 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.066 0.000 0.000 -151.066 partial forces :FOR003: 3.ATOM 15.317 0.000 0.000 -15.317 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 -151.066 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.317 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 -151.066000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.317000000 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 = 0.34252E+00 :EFG001: EFG = 0.46605 *10**21 V / m**2 V20 TOT/SRF= 0.40362 -0.01021 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23303 0.00000 0.00000 -0.23303 0.00000 0.00000 0.00000 -0.23303 0.00000 0.00000 -0.23303 0.00000 0.00000 0.00000 0.46605 0.00000 0.00000 0.46605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59594 *10**21 V / m**2 V20 TOT/SRF= -3.98020 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29797 0.00000 0.00000 2.29797 0.00000 0.00000 0.00000 2.29797 0.00000 0.00000 2.29797 0.00000 0.00000 0.00000 -4.59594 0.00000 0.00000 -4.59594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.111 0.000 0.000 -702.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.313 0.000 0.000 -15.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403322E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403322E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047469E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047469E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556861E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556861E-02 :DEN : DENSITY INTEGRALS = -5974.765756 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522727 -3.5522727 -3.5442925 -3.5442925 -3.5427140 :EIG00006: -3.5409044 -2.9731905 -2.9728229 -2.1773445 -2.1772919 :EIG00011: -2.1767526 -2.1765977 -2.1758855 -2.1758855 -2.1757537 :EIG00016: -2.1757537 -2.1747857 -2.1747482 -0.4962477 -0.3967147 :EIG00021: -0.0044129 0.0916207 0.1379087 0.1379087 0.1730095 :EIG00026: 0.2340599 0.2340599 0.2736297 0.2927026 0.3475412 :EIG00031: 0.3562917 0.3562917 0.3945871 0.4766804 0.5779137 :EIG00036: 0.5779137 0.6147274 0.7289629 0.7628318 0.8250540 :EIG00041: 0.8250540 0.8257731 0.9272186 1.0980787 1.1368483 :EIG00046: 1.1368483 1.1625311 1.2070725 1.2198563 1.2198563 :EIG00051: 1.3343357 1.3741177 1.5010676 1.5085739 1.5085739 :EIG00056: 1.6338674 1.6338674 1.6412238 1.7081325 1.7081325 :EIG00061: 1.7565360 1.7741767 1.8150087 1.9704050 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178331 2.00000000 :BAN00025: 25 0.140291 0.206682 2.00000000 :BAN00026: 26 0.181365 0.244938 2.00000000 :BAN00027: 27 0.208311 0.250278 2.00000000 :BAN00028: 28 0.216043 0.296836 2.00000000 :BAN00029: 29 0.222544 0.315579 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95336669 :BAN00031: 31 0.286555 0.365998 1.89409192 :BAN00032: 32 0.286621 0.370035 1.86358190 :BAN00033: 33 0.322192 0.460012 0.17760948 :BAN00034: 34 0.322953 0.484498 0.11135000 :BAN00035: 35 0.402984 0.577914 0.00000000 :BAN00036: 36 0.403019 0.578050 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816275 0.00000000 :BAN00039: 39 0.691213 0.862979 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43157 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152350 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2206 0.0303 2.1455 4.3358 0.0000 1.3395 1.2489 1.2234 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0974 0.4151 0.1353 6.1497 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.463369 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852184 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619510.0197 0.0103 0.5597 1.0597 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6081 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625336 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619385 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129457 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519861607 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444974736 Ry :2S 001: 2S -59.371658432 Ry :2PP001: 2P* -51.073619301 Ry :2P 001: 2P -50.156217811 Ry :3S 001: 3S -6.039809557 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.011 0.000 0.000 551.011 :1S 002: 1S -860.281506361 Ry :2S 002: 2S -108.413562840 Ry :2PP002: 2P* -96.770159879 Ry :2P 002: 2P -94.082869669 Ry :3S 002: 3S -13.170324433 Ry :3PP002: 3P* -9.259273017 Ry :3P 002: 3P -8.890217929 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983879 0.000000 14883.113856 14889.097736 :RTO002: 2 39.162328 0.000000 34991.579679 35030.742007 :RTO003: 3 13.990104 0.000000 0.000000 13.990104 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7521038 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1515426 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8514705 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193845 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521923 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512323 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192834 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004785 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002194 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000964 :DIS : CHARGE DISTANCE ( 0.0004785 for atom 1 spin 1) 0.0002648 :BIG check (qbig,qrms,qtot) 0.159D-03 0.218D-03 0.265D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000623 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001107 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 264 :INFO : Reduction 0.9281 Expected 0.0087 Next 0.0892 All 0.9271 :INFO : Bounds 0.535D-01 0.200D+00 0.112D+01 0.535D-01 :DIRM : MEMORY 8/8 RESCALE 4.607 RED 0.928 PRED 0.009 NEXT 0.089 :INFO : DMIXM and Projections 0.535D-01 0.892D-01 :DIRP : |BROYD|= 0.778D-03 |PRATT|= 0.635D-04 ANGLE= 39.3 DEGREES :DIRB : |BROYD|= 0.230D-02 |PRATT|= 0.298D-03 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547026 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521107 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512608 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192771 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304046 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.100 0.000 0.000 -151.100 partial forces :FOR003: 3.ATOM 15.313 0.000 0.000 -15.313 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 -151.100 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.313 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 -151.100000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.313000000 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 = 0.34246E+00 :EFG001: EFG = 0.45580 *10**21 V / m**2 V20 TOT/SRF= 0.39474 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22790 0.00000 0.00000 -0.22790 0.00000 0.00000 0.00000 -0.22790 0.00000 0.00000 -0.22790 0.00000 0.00000 0.00000 0.45580 0.00000 0.00000 0.45580 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59299 *10**21 V / m**2 V20 TOT/SRF= -3.97765 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29650 0.00000 0.00000 2.29650 0.00000 0.00000 0.00000 2.29650 0.00000 0.00000 2.29650 0.00000 0.00000 0.00000 -4.59299 0.00000 0.00000 -4.59299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.276 0.000 0.000 -703.276 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.259 0.000 0.000 -15.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398975E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398975E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556647E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556647E-02 :DEN : DENSITY INTEGRALS = -5974.764127 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54216 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523717 -3.5523717 -3.5443918 -3.5443918 -3.5427667 :EIG00006: -3.5409571 -2.9731777 -2.9728100 -2.1773140 -2.1772614 :EIG00011: -2.1767228 -2.1765679 -2.1758580 -2.1758580 -2.1757262 :EIG00016: -2.1757262 -2.1747584 -2.1747210 -0.4962569 -0.3967105 :EIG00021: -0.0044269 0.0915498 0.1378641 0.1378641 0.1729097 :EIG00026: 0.2340322 0.2340322 0.2735974 0.2926577 0.3474355 :EIG00031: 0.3562454 0.3562454 0.3944844 0.4766826 0.5779059 :EIG00036: 0.5779059 0.6147248 0.7289180 0.7628302 0.8250472 :EIG00041: 0.8250472 0.8257866 0.9272187 1.0981035 1.1368503 :EIG00046: 1.1368503 1.1625372 1.2070849 1.2198625 1.2198625 :EIG00051: 1.3343469 1.3741221 1.5010531 1.5085766 1.5085766 :EIG00056: 1.6338722 1.6338722 1.6411829 1.7081120 1.7081120 :EIG00061: 1.7565533 1.7741680 1.8149934 1.9704236 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124195 0.178323 2.00000000 :BAN00025: 25 0.140271 0.206647 2.00000000 :BAN00026: 26 0.181329 0.244902 2.00000000 :BAN00027: 27 0.208277 0.250192 2.00000000 :BAN00028: 28 0.215982 0.296780 2.00000000 :BAN00029: 29 0.222484 0.315545 2.00000000 :BAN00030: 30 0.231407 0.347436 1.95326817 :BAN00031: 31 0.286478 0.365952 1.89444065 :BAN00032: 32 0.286539 0.369989 1.86364051 :BAN00033: 33 0.322122 0.459985 0.17738892 :BAN00034: 34 0.322883 0.484478 0.11126174 :BAN00035: 35 0.402928 0.577906 0.00000000 :BAN00036: 36 0.402963 0.578042 0.00000000 :BAN00037: 37 0.614725 0.793151 0.00000000 :BAN00038: 38 0.626985 0.816254 0.00000000 :BAN00039: 39 0.691204 0.862962 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84080 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152924 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2211 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.475807 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0921 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625884 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521417608 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9382653842 = 26.120992445 sum_i Sigma_oo(i)*n(i)/2= 81.5863795467 *n/2= 81.5943404516 :EORB -0.684430470906 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445015290 Ry :2S 001: 2S -59.371716132 Ry :2PP001: 2P* -51.073674547 Ry :2P 001: 2P -50.156273279 Ry :3S 001: 3S -6.039893189 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.704 0.000 0.000 551.704 :1S 002: 1S -860.281467907 Ry :2S 002: 2S -108.413527198 Ry :2PP002: 2P* -96.770123769 Ry :2P 002: 2P -94.082833625 Ry :3S 002: 3S -13.170294966 Ry :3PP002: 3P* -9.259243665 Ry :3P 002: 3P -8.890188713 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.984366 0.000000 14883.113443 14889.097809 :RTO002: 2 39.161964 0.000000 34991.578060 35030.740023 :RTO003: 3 13.990067 0.000000 0.000000 13.990067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516092 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521165 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512498 :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= 6.7547026 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521107 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512608 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192771 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000215 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000137 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000174 :DIS : CHARGE DISTANCE ( 0.0000215 for atom 1 spin 1) 0.0000175 :BIG check (qbig,qrms,qtot) 0.716D-05 0.126D-04 0.175D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000141 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000076 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 265 :INFO : Reduction 0.1674 Expected 0.0892 Next 0.9990 All 0.0801 :INFO : Bounds 0.107D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.112 RED 0.167 PRED 0.089 NEXT 0.999 :INFO : DMIXM and Projections 0.100D+00 0.999D+00 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.241D-04 ANGLE= 2.9 DEGREES :DIRB : |BROYD|= 0.444D-04 |PRATT|= 0.445D-04 ANGLE= 4.5 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547036 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521112 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512597 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192773 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304167 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.572 0.000 0.000 -151.572 partial forces :FOR003: 3.ATOM 15.259 0.000 0.000 -15.259 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.572 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.259 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.572000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.259000000 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 = 0.34246E+00 :EFG001: EFG = 0.45548 *10**21 V / m**2 V20 TOT/SRF= 0.39445 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22774 0.00000 0.00000 -0.22774 0.00000 0.00000 0.00000 -0.22774 0.00000 0.00000 -0.22774 0.00000 0.00000 0.00000 0.45548 0.00000 0.00000 0.45548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59332 *10**21 V / m**2 V20 TOT/SRF= -3.97793 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29666 0.00000 0.00000 2.29666 0.00000 0.00000 0.00000 2.29666 0.00000 0.00000 2.29666 0.00000 0.00000 0.00000 -4.59332 0.00000 0.00000 -4.59332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.258 0.000 0.000 -703.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.259 0.000 0.000 -15.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398887E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398887E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046465E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046465E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556603E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556603E-02 :DEN : DENSITY INTEGRALS = -5974.763971 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54216 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523722 -3.5523722 -3.5443923 -3.5443923 -3.5427666 :EIG00006: -3.5409570 -2.9731760 -2.9728084 -2.1773161 -2.1772636 :EIG00011: -2.1767249 -2.1765700 -2.1758601 -2.1758601 -2.1757283 :EIG00016: -2.1757283 -2.1747605 -2.1747230 -0.4962573 -0.3967109 :EIG00021: -0.0044271 0.0915494 0.1378639 0.1378639 0.1729092 :EIG00026: 0.2340320 0.2340320 0.2735973 0.2926577 0.3474349 :EIG00031: 0.3562452 0.3562452 0.3944839 0.4766822 0.5779056 :EIG00036: 0.5779056 0.6147246 0.7289177 0.7628302 0.8250470 :EIG00041: 0.8250470 0.8257865 0.9272186 1.0981035 1.1368502 :EIG00046: 1.1368502 1.1625374 1.2070846 1.2198623 1.2198623 :EIG00051: 1.3343467 1.3741219 1.5010527 1.5085763 1.5085763 :EIG00056: 1.6338721 1.6338721 1.6411829 1.7081118 1.7081118 :EIG00061: 1.7565533 1.7741681 1.8149932 1.9704236 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124195 0.178323 2.00000000 :BAN00025: 25 0.140271 0.206646 2.00000000 :BAN00026: 26 0.181329 0.244902 2.00000000 :BAN00027: 27 0.208277 0.250192 2.00000000 :BAN00028: 28 0.215982 0.296780 2.00000000 :BAN00029: 29 0.222484 0.315545 2.00000000 :BAN00030: 30 0.231407 0.347436 1.95326774 :BAN00031: 31 0.286478 0.365952 1.89444279 :BAN00032: 32 0.286539 0.369989 1.86364046 :BAN00033: 33 0.322122 0.459985 0.17738745 :BAN00034: 34 0.322883 0.484477 0.11126156 :BAN00035: 35 0.402927 0.577906 0.00000000 :BAN00036: 36 0.402962 0.578042 0.00000000 :BAN00037: 37 0.614725 0.793151 0.00000000 :BAN00038: 38 0.626985 0.816254 0.00000000 :BAN00039: 39 0.691204 0.862962 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84080 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153898 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2222 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1513 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435332 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851595 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620118 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522445696 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445014551 Ry :2S 001: 2S -59.371716028 Ry :2PP001: 2P* -51.073674364 Ry :2P 001: 2P -50.156273104 Ry :3S 001: 3S -6.039893503 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.693 0.000 0.000 551.693 :1S 002: 1S -860.281472161 Ry :2S 002: 2S -108.413530923 Ry :2PP002: 2P* -96.770127595 Ry :2P 002: 2P -94.082837437 Ry :3S 002: 3S -13.170297206 Ry :3PP002: 3P* -9.259245888 Ry :3P 002: 3P -8.890190905 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983726 0.000000 14883.113428 14889.097154 :RTO002: 2 39.160959 0.000000 34991.578244 35030.739202 :RTO003: 3 13.990008 0.000000 0.000000 13.990008 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507369 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530902 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508818 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191091 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547036 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521112 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512597 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192773 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006973 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001570 :DIS : CHARGE DISTANCE ( 0.0006973 for atom 1 spin 1) 0.0003991 :BIG check (qbig,qrms,qtot) 0.232D-03 0.324D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000750 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001633 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 266 :INFO : Reduction 15.6652 Expected 0.9990 Next 0.0544 All 18.2809 :INFO : Bounds 0.501D-01 0.200D+00 0.184D+01 0.501D-01 :DIRM : MEMORY 8/8 RESCALE 4.146 RED 15.665 PRED 0.999 NEXT 0.054 :INFO : DMIXM and Projections 0.501D-01 0.544D-01 :DIRP : |BROYD|= 0.131D-04 |PRATT|= 0.645D-04 ANGLE= 106.9 DEGREES :DIRB : |BROYD|= 0.294D-04 |PRATT|= 0.408D-03 ANGLE= 109.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547041 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521102 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512606 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192772 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304161 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.565 0.000 0.000 -151.565 partial forces :FOR003: 3.ATOM 15.259 0.000 0.000 -15.259 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.565 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.259 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.565000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.259000000 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 = 0.34246E+00 :EFG001: EFG = 0.45558 *10**21 V / m**2 V20 TOT/SRF= 0.39454 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22779 0.00000 0.00000 -0.22779 0.00000 0.00000 0.00000 -0.22779 0.00000 0.00000 -0.22779 0.00000 0.00000 0.00000 0.45558 0.00000 0.00000 0.45558 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59314 *10**21 V / m**2 V20 TOT/SRF= -3.97778 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29657 0.00000 0.00000 2.29657 0.00000 0.00000 0.00000 2.29657 0.00000 0.00000 2.29657 0.00000 0.00000 0.00000 -4.59314 0.00000 0.00000 -4.59314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10756 *10**21 V / m**2 V20 TOT/SRF= -0.09315 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10756 0.00000 0.00000 -0.10756 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.278 0.000 0.000 -703.278 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.259 0.000 0.000 -15.259 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556623E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556623E-02 :DEN : DENSITY INTEGRALS = -5974.764030 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54216 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523729 -3.5523729 -3.5443930 -3.5443930 -3.5427673 :EIG00006: -3.5409577 -2.9731767 -2.9728091 -2.1773147 -2.1772622 :EIG00011: -2.1767235 -2.1765687 -2.1758588 -2.1758588 -2.1757270 :EIG00016: -2.1757270 -2.1747592 -2.1747217 -0.4962572 -0.3967107 :EIG00021: -0.0044271 0.0915489 0.1378635 0.1378635 0.1729085 :EIG00026: 0.2340318 0.2340318 0.2735969 0.2926572 0.3474342 :EIG00031: 0.3562448 0.3562448 0.3944832 0.4766824 0.5779056 :EIG00036: 0.5779056 0.6147247 0.7289174 0.7628301 0.8250470 :EIG00041: 0.8250470 0.8257866 0.9272186 1.0981037 1.1368502 :EIG00046: 1.1368502 1.1625373 1.2070849 1.2198624 1.2198624 :EIG00051: 1.3343469 1.3741220 1.5010528 1.5085765 1.5085765 :EIG00056: 1.6338722 1.6338722 1.6411825 1.7081117 1.7081117 :EIG00061: 1.7565534 1.7741679 1.8149932 1.9704238 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124194 0.178323 2.00000000 :BAN00025: 25 0.140271 0.206646 2.00000000 :BAN00026: 26 0.181329 0.244901 2.00000000 :BAN00027: 27 0.208276 0.250191 2.00000000 :BAN00028: 28 0.215981 0.296779 2.00000000 :BAN00029: 29 0.222484 0.315545 2.00000000 :BAN00030: 30 0.231406 0.347435 1.95326710 :BAN00031: 31 0.286477 0.365952 1.89444464 :BAN00032: 32 0.286538 0.369989 1.86364106 :BAN00033: 33 0.322121 0.459984 0.17738638 :BAN00034: 34 0.322882 0.484477 0.11126081 :BAN00035: 35 0.402927 0.577906 0.00000000 :BAN00036: 36 0.402962 0.578042 0.00000000 :BAN00037: 37 0.614725 0.793151 0.00000000 :BAN00038: 38 0.626985 0.816254 0.00000000 :BAN00039: 39 0.691204 0.862962 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84080 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153904 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2222 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1513 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435316 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851592 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620116 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522437716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445015500 Ry :2S 001: 2S -59.371716771 Ry :2PP001: 2P* -51.073675131 Ry :2P 001: 2P -50.156273868 Ry :3S 001: 3S -6.039894202 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.705 0.000 0.000 551.705 :1S 002: 1S -860.281469640 Ry :2S 002: 2S -108.413528694 Ry :2PP002: 2P* -96.770125311 Ry :2P 002: 2P -94.082835161 Ry :3S 002: 3S -13.170295784 Ry :3PP002: 3P* -9.259244476 Ry :3P 002: 3P -8.890189510 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983731 0.000000 14883.113434 14889.097164 :RTO002: 2 39.160946 0.000000 34991.578136 35030.739082 :RTO003: 3 13.990013 0.000000 0.000000 13.990013 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507326 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530959 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191083 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547041 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521102 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512606 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192772 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0007019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001578 :DIS : CHARGE DISTANCE ( 0.0007019 for atom 1 spin 1) 0.0004018 :BIG check (qbig,qrms,qtot) 0.234D-03 0.326D-03 0.402D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000756 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001643 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.418D+01 :INFO : Number of Memory Steps 8 Skipping 267 :INFO : Reduction 1.0072 Expected 0.0544 Next 0.0228 All 1.0064 :INFO : Bounds 0.497D-01 0.200D+00 0.439D+01 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 4.180 RED 1.007 PRED 0.054 NEXT 0.023 :INFO : DMIXM and Projections 0.497D-01 0.228D-01 :DIRP : |BROYD|= 0.131D-03 |PRATT|= 0.651D-04 ANGLE= 81.0 DEGREES :DIRB : |BROYD|= 0.253D-03 |PRATT|= 0.408D-03 ANGLE= 76.7 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547058 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521162 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512531 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192778 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304162 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.573 0.000 0.000 -151.573 partial forces :FOR003: 3.ATOM 15.259 0.000 0.000 -15.259 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.573 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.259 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.573000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.259000000 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 = 0.34246E+00 :EFG001: EFG = 0.45373 *10**21 V / m**2 V20 TOT/SRF= 0.39294 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22686 0.00000 0.00000 -0.22686 0.00000 0.00000 0.00000 -0.22686 0.00000 0.00000 -0.22686 0.00000 0.00000 0.00000 0.45373 0.00000 0.00000 0.45373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59487 *10**21 V / m**2 V20 TOT/SRF= -3.97928 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29744 0.00000 0.00000 2.29744 0.00000 0.00000 0.00000 2.29744 0.00000 0.00000 2.29744 0.00000 0.00000 0.00000 -4.59487 0.00000 0.00000 -4.59487 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.133 0.000 0.000 -703.133 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.264 0.000 0.000 -15.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398496E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398496E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046117E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046117E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556391E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556391E-02 :DEN : DENSITY INTEGRALS = -5974.763332 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07612 0.54215 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523721 -3.5523721 -3.5443921 -3.5443921 -3.5427629 :EIG00006: -3.5409533 -2.9731684 -2.9728008 -2.1773270 -2.1772744 :EIG00011: -2.1767358 -2.1765809 -2.1758706 -2.1758706 -2.1757388 :EIG00016: -2.1757388 -2.1747708 -2.1747333 -0.4962588 -0.3967131 :EIG00021: -0.0044280 0.0915489 0.1378646 0.1378646 0.1729091 :EIG00026: 0.2340319 0.2340319 0.2735989 0.2926600 0.3474346 :EIG00031: 0.3562461 0.3562461 0.3944837 0.4766803 0.5779047 :EIG00036: 0.5779047 0.6147239 0.7289175 0.7628305 0.8250461 :EIG00041: 0.8250461 0.8257861 0.9272184 1.0981027 1.1368500 :EIG00046: 1.1368500 1.1625384 1.2070831 1.2198612 1.2198612 :EIG00051: 1.3343454 1.3741207 1.5010512 1.5085748 1.5085748 :EIG00056: 1.6338716 1.6338716 1.6411842 1.7081119 1.7081119 :EIG00061: 1.7565532 1.7741694 1.8149926 1.9704230 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124194 0.178322 2.00000000 :BAN00025: 25 0.140271 0.206646 2.00000000 :BAN00026: 26 0.181328 0.244902 2.00000000 :BAN00027: 27 0.208276 0.250192 2.00000000 :BAN00028: 28 0.215983 0.296782 2.00000000 :BAN00029: 29 0.222484 0.315546 2.00000000 :BAN00030: 30 0.231406 0.347435 1.95326721 :BAN00031: 31 0.286479 0.365953 1.89444902 :BAN00032: 32 0.286540 0.369990 1.86363830 :BAN00033: 33 0.322124 0.459984 0.17738262 :BAN00034: 34 0.322885 0.484476 0.11126286 :BAN00035: 35 0.402928 0.577905 0.00000000 :BAN00036: 36 0.402963 0.578041 0.00000000 :BAN00037: 37 0.614724 0.793151 0.00000000 :BAN00038: 38 0.626984 0.816253 0.00000000 :BAN00039: 39 0.691204 0.862962 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84080 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153880 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2222 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1513 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.436426 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851608 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620169 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522613042 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445008106 Ry :2S 001: 2S -59.371712673 Ry :2PP001: 2P* -51.073670628 Ry :2P 001: 2P -50.156269402 Ry :3S 001: 3S -6.039892203 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.619 0.000 0.000 551.619 :1S 002: 1S -860.281492849 Ry :2S 002: 2S -108.413549113 Ry :2PP002: 2P* -96.770146258 Ry :2P 002: 2P -94.082856036 Ry :3S 002: 3S -13.170308449 Ry :3PP002: 3P* -9.259257042 Ry :3P 002: 3P -8.890201920 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983710 0.000000 14883.113348 14889.097058 :RTO002: 2 39.161054 0.000000 34991.579186 35030.740240 :RTO003: 3 13.989959 0.000000 0.000000 13.989959 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507461 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508944 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547058 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521162 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512531 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192778 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006833 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003307 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001562 :DIS : CHARGE DISTANCE ( 0.0006833 for atom 1 spin 1) 0.0003901 :BIG check (qbig,qrms,qtot) 0.228D-03 0.316D-03 0.390D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000729 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001593 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.422D+01 :INFO : Number of Memory Steps 8 Skipping 268 :INFO : Reduction 0.9666 Expected 0.0228 Next 0.0214 All 0.9693 :INFO : Bounds 0.513D-01 0.200D+00 0.468D+01 0.513D-01 :DIRM : MEMORY 8/8 RESCALE 4.215 RED 0.967 PRED 0.023 NEXT 0.021 :INFO : DMIXM and Projections 0.513D-01 0.214D-01 :DIRP : |BROYD|= 0.156D-04 |PRATT|= 0.653D-04 ANGLE= 86.3 DEGREES :DIRB : |BROYD|= 0.256D-04 |PRATT|= 0.408D-03 ANGLE= 72.9 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547052 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521171 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192775 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.514 0.000 0.000 -151.514 partial forces :FOR003: 3.ATOM 15.264 0.000 0.000 -15.264 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 -151.514 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.264 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 -151.514000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.264000000 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 = 0.34246E+00 :EFG001: EFG = 0.45355 *10**21 V / m**2 V20 TOT/SRF= 0.39278 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22677 0.00000 0.00000 -0.22677 0.00000 0.00000 0.00000 -0.22677 0.00000 0.00000 -0.22677 0.00000 0.00000 0.00000 0.45355 0.00000 0.00000 0.45355 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59508 *10**21 V / m**2 V20 TOT/SRF= -3.97945 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29754 0.00000 0.00000 2.29754 0.00000 0.00000 0.00000 2.29754 0.00000 0.00000 2.29754 0.00000 0.00000 0.00000 -4.59508 0.00000 0.00000 -4.59508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 703.111 0.000 0.000 -703.111 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.265 0.000 0.000 -15.265 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398462E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398462E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046078E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046078E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556378E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556378E-02 :DEN : DENSITY INTEGRALS = -5974.763354 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54215 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523717 -3.5523717 -3.5443917 -3.5443917 -3.5427620 :EIG00006: -3.5409524 -2.9731684 -2.9728008 -2.1773272 -2.1772746 :EIG00011: -2.1767360 -2.1765811 -2.1758707 -2.1758707 -2.1757389 :EIG00016: -2.1757389 -2.1747709 -2.1747334 -0.4962587 -0.3967130 :EIG00021: -0.0044280 0.0915492 0.1378651 0.1378651 0.1729095 :EIG00026: 0.2340322 0.2340322 0.2735994 0.2926607 0.3474350 :EIG00031: 0.3562465 0.3562465 0.3944840 0.4766802 0.5779048 :EIG00036: 0.5779048 0.6147240 0.7289177 0.7628306 0.8250460 :EIG00041: 0.8250460 0.8257861 0.9272184 1.0981024 1.1368499 :EIG00046: 1.1368499 1.1625385 1.2070830 1.2198611 1.2198611 :EIG00051: 1.3343453 1.3741207 1.5010512 1.5085747 1.5085747 :EIG00056: 1.6338715 1.6338715 1.6411846 1.7081121 1.7081121 :EIG00061: 1.7565531 1.7741697 1.8149926 1.9704228 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124194 0.178322 2.00000000 :BAN00025: 25 0.140271 0.206647 2.00000000 :BAN00026: 26 0.181329 0.244902 2.00000000 :BAN00027: 27 0.208276 0.250193 2.00000000 :BAN00028: 28 0.215984 0.296783 2.00000000 :BAN00029: 29 0.222484 0.315547 2.00000000 :BAN00030: 30 0.231406 0.347436 1.95326731 :BAN00031: 31 0.286480 0.365953 1.89444925 :BAN00032: 32 0.286540 0.369990 1.86363778 :BAN00033: 33 0.322125 0.459984 0.17738240 :BAN00034: 34 0.322886 0.484476 0.11126326 :BAN00035: 35 0.402929 0.577905 0.00000000 :BAN00036: 36 0.402964 0.578041 0.00000000 :BAN00037: 37 0.614724 0.793151 0.00000000 :BAN00038: 38 0.626984 0.816254 0.00000000 :BAN00039: 39 0.691204 0.862962 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84080 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153876 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2222 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4108 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1513 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.436587 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851609 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620173 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522600953 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445007454 Ry :2S 001: 2S -59.371712161 Ry :2PP001: 2P* -51.073670102 Ry :2P 001: 2P -50.156268877 Ry :3S 001: 3S -6.039891666 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.606 0.000 0.000 551.606 :1S 002: 1S -860.281492848 Ry :2S 002: 2S -108.413549128 Ry :2PP002: 2P* -96.770146267 Ry :2P 002: 2P -94.082856045 Ry :3S 002: 3S -13.170308584 Ry :3PP002: 3P* -9.259257177 Ry :3P 002: 3P -8.890202057 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983706 0.000000 14883.113343 14889.097049 :RTO002: 2 39.161056 0.000000 34991.579266 35030.740322 :RTO003: 3 13.989958 0.000000 0.000000 13.989958 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507497 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508958 :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= 6.7547052 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521171 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192775 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006800 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003290 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001554 :DIS : CHARGE DISTANCE ( 0.0006800 for atom 1 spin 1) 0.0003882 :BIG check (qbig,qrms,qtot) 0.227D-03 0.315D-03 0.388D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000726 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001586 :REDuction and DMIX in Broyd: 1.0992 0.2000 :INFO : Dynamic rescale 0.425D+01 :INFO : Number of Memory Steps 8 Skipping 269 :INFO : Reduction 0.9955 Expected 0.0214 Next 0.0098 All 0.9952 :INFO : Bounds 0.516D-01 0.200D+00 0.102D+02 0.516D-01 :DIRM : MEMORY 8/8 RESCALE 4.251 RED 0.996 PRED 0.021 NEXT 0.010 :INFO : DMIXM and Projections 0.516D-01 0.984D-02 :DIRP : |BROYD|= 0.941D-04 |PRATT|= 0.659D-04 ANGLE= 85.2 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.408D-03 ANGLE= 70.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546985 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521234 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512518 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304157 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.505 0.000 0.000 -151.505 partial forces :FOR003: 3.ATOM 15.265 0.000 0.000 -15.265 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 -151.505 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.265 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 -151.505000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.265000000 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 = 0.34247E+00 :EFG001: EFG = 0.45261 *10**21 V / m**2 V20 TOT/SRF= 0.39197 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22631 0.00000 0.00000 -0.22631 0.00000 0.00000 0.00000 -0.22631 0.00000 0.00000 -0.22631 0.00000 0.00000 0.00000 0.45261 0.00000 0.00000 0.45261 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59627 *10**21 V / m**2 V20 TOT/SRF= -3.98048 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29813 0.00000 0.00000 2.29813 0.00000 0.00000 0.00000 2.29813 0.00000 0.00000 2.29813 0.00000 0.00000 0.00000 -4.59627 0.00000 0.00000 -4.59627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.966 0.000 0.000 -702.966 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.272 0.000 0.000 -15.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398333E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398333E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045870E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045870E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556338E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556338E-02 :DEN : DENSITY INTEGRALS = -5974.763740 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54215 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523682 -3.5523682 -3.5443882 -3.5443882 -3.5427555 :EIG00006: -3.5409460 -2.9731709 -2.9728033 -2.1773253 -2.1772727 :EIG00011: -2.1767341 -2.1765792 -2.1758685 -2.1758685 -2.1757367 :EIG00016: -2.1757367 -2.1747686 -2.1747311 -0.4962574 -0.3967123 :EIG00021: -0.0044273 0.0915519 0.1378687 0.1378687 0.1729131 :EIG00026: 0.2340347 0.2340347 0.2736029 0.2926655 0.3474383 :EIG00031: 0.3562498 0.3562498 0.3944873 0.4766798 0.5779061 :EIG00036: 0.5779061 0.6147248 0.7289197 0.7628318 0.8250458 :EIG00041: 0.8250458 0.8257866 0.9272186 1.0981001 1.1368498 :EIG00046: 1.1368498 1.1625391 1.2070825 1.2198609 1.2198609 :EIG00051: 1.3343447 1.3741212 1.5010512 1.5085743 1.5085743 :EIG00056: 1.6338708 1.6338708 1.6411879 1.7081131 1.7081131 :EIG00061: 1.7565530 1.7741715 1.8149928 1.9704212 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124197 0.178323 2.00000000 :BAN00025: 25 0.140273 0.206649 2.00000000 :BAN00026: 26 0.181331 0.244905 2.00000000 :BAN00027: 27 0.208278 0.250197 2.00000000 :BAN00028: 28 0.215988 0.296788 2.00000000 :BAN00029: 29 0.222487 0.315550 2.00000000 :BAN00030: 30 0.231408 0.347439 1.95326866 :BAN00031: 31 0.286485 0.365957 1.89444811 :BAN00032: 32 0.286545 0.369994 1.86363385 :BAN00033: 33 0.322130 0.459986 0.17738286 :BAN00034: 34 0.322891 0.484477 0.11126652 :BAN00035: 35 0.402932 0.577906 0.00000000 :BAN00036: 36 0.402967 0.578042 0.00000000 :BAN00037: 37 0.614725 0.793151 0.00000000 :BAN00038: 38 0.626984 0.816255 0.00000000 :BAN00039: 39 0.691205 0.862964 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84081 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153845 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.437555 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851618 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620194 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522441023 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445004195 Ry :2S 001: 2S -59.371708883 Ry :2PP001: 2P* -51.073666857 Ry :2P 001: 2P -50.156265630 Ry :3S 001: 3S -6.039887234 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.519 0.000 0.000 551.519 :1S 002: 1S -860.281486517 Ry :2S 002: 2S -108.413543699 Ry :2PP002: 2P* -96.770140641 Ry :2P 002: 2P -94.082850445 Ry :3S 002: 3S -13.170306310 Ry :3PP002: 3P* -9.259254932 Ry :3P 002: 3P -8.890199873 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983677 0.000000 14883.113337 14889.097015 :RTO002: 2 39.161041 0.000000 34991.579634 35030.740675 :RTO003: 3 13.989968 0.000000 0.000000 13.989968 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507792 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530368 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509050 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191182 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546985 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521234 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512518 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006550 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003183 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001478 :DIS : CHARGE DISTANCE ( 0.0006550 for atom 1 spin 1) 0.0003737 :BIG check (qbig,qrms,qtot) 0.218D-03 0.303D-03 0.374D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000705 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001529 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 270 :INFO : Reduction 0.9680 Expected 0.0098 Next 0.0095 All 0.9646 :INFO : Bounds 0.534D-01 0.200D+00 0.105D+02 0.534D-01 :DIRM : MEMORY 8/8 RESCALE 4.287 RED 0.968 PRED 0.010 NEXT 0.009 :INFO : DMIXM and Projections 0.534D-01 0.949D-02 :DIRP : |BROYD|= 0.299D-05 |PRATT|= 0.669D-04 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.110D-04 |PRATT|= 0.408D-03 ANGLE= 61.8 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546980 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512516 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192756 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304150 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.447 0.000 0.000 -151.447 partial forces :FOR003: 3.ATOM 15.272 0.000 0.000 -15.272 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 -151.447 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.272 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 -151.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.272000000 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 = 0.34247E+00 :EFG001: EFG = 0.45257 *10**21 V / m**2 V20 TOT/SRF= 0.39194 -0.01041 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22629 0.00000 0.00000 -0.22629 0.00000 0.00000 0.00000 -0.22629 0.00000 0.00000 -0.22629 0.00000 0.00000 0.00000 0.45257 0.00000 0.00000 0.45257 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59627 *10**21 V / m**2 V20 TOT/SRF= -3.98048 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29813 0.00000 0.00000 2.29813 0.00000 0.00000 0.00000 2.29813 0.00000 0.00000 2.29813 0.00000 0.00000 0.00000 -4.59627 0.00000 0.00000 -4.59627 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.964 0.000 0.000 -702.964 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.272 0.000 0.000 -15.272 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398342E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398342E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045872E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045872E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556338E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556338E-02 :DEN : DENSITY INTEGRALS = -5974.763741 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54215 -0.60364 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54215 -0.46604 v5,v5c,v5x -1.37084 -0.60364 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523681 -3.5523681 -3.5443881 -3.5443881 -3.5427552 :EIG00006: -3.5409456 -2.9731711 -2.9728034 -2.1773254 -2.1772728 :EIG00011: -2.1767341 -2.1765793 -2.1758686 -2.1758686 -2.1757368 :EIG00016: -2.1757368 -2.1747687 -2.1747312 -0.4962573 -0.3967123 :EIG00021: -0.0044273 0.0915520 0.1378689 0.1378689 0.1729132 :EIG00026: 0.2340348 0.2340348 0.2736031 0.2926657 0.3474384 :EIG00031: 0.3562500 0.3562500 0.3944874 0.4766798 0.5779061 :EIG00036: 0.5779061 0.6147248 0.7289198 0.7628318 0.8250458 :EIG00041: 0.8250458 0.8257866 0.9272186 1.0981000 1.1368498 :EIG00046: 1.1368498 1.1625391 1.2070824 1.2198609 1.2198609 :EIG00051: 1.3343447 1.3741212 1.5010512 1.5085742 1.5085742 :EIG00056: 1.6338708 1.6338708 1.6411880 1.7081132 1.7081132 :EIG00061: 1.7565529 1.7741716 1.8149928 1.9704212 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124197 0.178323 2.00000000 :BAN00025: 25 0.140273 0.206649 2.00000000 :BAN00026: 26 0.181331 0.244905 2.00000000 :BAN00027: 27 0.208278 0.250197 2.00000000 :BAN00028: 28 0.215988 0.296788 2.00000000 :BAN00029: 29 0.222487 0.315550 2.00000000 :BAN00030: 30 0.231408 0.347439 1.95326867 :BAN00031: 31 0.286485 0.365957 1.89444827 :BAN00032: 32 0.286545 0.369994 1.86363366 :BAN00033: 33 0.322130 0.459986 0.17738276 :BAN00034: 34 0.322891 0.484477 0.11126664 :BAN00035: 35 0.402932 0.577906 0.00000000 :BAN00036: 36 0.402967 0.578042 0.00000000 :BAN00037: 37 0.614725 0.793151 0.00000000 :BAN00038: 38 0.626984 0.816255 0.00000000 :BAN00039: 39 0.691205 0.862964 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84081 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153843 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.437623 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851619 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620196 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619118 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1995 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999998 :SUM : SUM OF EIGENVALUES = -94.522438172 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445004313 Ry :2S 001: 2S -59.371708899 Ry :2PP001: 2P* -51.073666888 Ry :2P 001: 2P -50.156265659 Ry :3S 001: 3S -6.039887051 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.517 0.000 0.000 551.517 :1S 002: 1S -860.281486575 Ry :2S 002: 2S -108.413543756 Ry :2PP002: 2P* -96.770140698 Ry :2P 002: 2P -94.082850502 Ry :3S 002: 3S -13.170306384 Ry :3PP002: 3P* -9.259255006 Ry :3P 002: 3P -8.890199948 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983676 0.000000 14883.113341 14889.097017 :RTO002: 2 39.161043 0.000000 34991.579641 35030.740684 :RTO003: 3 13.989969 0.000000 0.000000 13.989969 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530348 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546980 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512516 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192756 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001475 :DIS : CHARGE DISTANCE ( 0.0006534 for atom 1 spin 1) 0.0003729 :BIG check (qbig,qrms,qtot) 0.218D-03 0.303D-03 0.373D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000703 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001525 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 271 :INFO : Reduction 0.9973 Expected 0.0095 Next 0.0040 All 0.9975 :INFO : Bounds 0.536D-01 0.200D+00 0.247D+02 0.536D-01 :DIRM : MEMORY 8/8 RESCALE 4.325 RED 0.997 PRED 0.009 NEXT 0.004 :INFO : DMIXM and Projections 0.536D-01 0.404D-02 :DIRP : |BROYD|= 0.383D-04 |PRATT|= 0.675D-04 ANGLE= 63.8 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.408D-03 ANGLE= 60.9 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521289 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304151 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.447 0.000 0.000 -151.447 partial forces :FOR003: 3.ATOM 15.272 0.000 0.000 -15.272 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 -151.447 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.272 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 -151.447000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.272000000 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 = 0.34247E+00 :EFG001: EFG = 0.45204 *10**21 V / m**2 V20 TOT/SRF= 0.39148 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22602 0.00000 0.00000 -0.22602 0.00000 0.00000 0.00000 -0.22602 0.00000 0.00000 -0.22602 0.00000 0.00000 0.00000 0.45204 0.00000 0.00000 0.45204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59616 *10**21 V / m**2 V20 TOT/SRF= -3.98039 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29808 0.00000 0.00000 2.29808 0.00000 0.00000 0.00000 2.29808 0.00000 0.00000 2.29808 0.00000 0.00000 0.00000 -4.59616 0.00000 0.00000 -4.59616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.944 0.000 0.000 -702.944 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.274 0.000 0.000 -15.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398475E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398475E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045927E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045927E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556337E-02 :DEN : DENSITY INTEGRALS = -5974.763692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54214 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54214 -0.46603 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523663 -3.5523663 -3.5443864 -3.5443864 -3.5427505 :EIG00006: -3.5409410 -2.9731723 -2.9728046 -2.1773272 -2.1772747 :EIG00011: -2.1767360 -2.1765811 -2.1758704 -2.1758704 -2.1757386 :EIG00016: -2.1757386 -2.1747705 -2.1747330 -0.4962572 -0.3967127 :EIG00021: -0.0044269 0.0915535 0.1378711 0.1378711 0.1729151 :EIG00026: 0.2340360 0.2340360 0.2736055 0.2926688 0.3474401 :EIG00031: 0.3562522 0.3562522 0.3944889 0.4766795 0.5779066 :EIG00036: 0.5779066 0.6147248 0.7289206 0.7628325 0.8250457 :EIG00041: 0.8250457 0.8257867 0.9272186 1.0980989 1.1368498 :EIG00046: 1.1368498 1.1625393 1.2070818 1.2198606 1.2198606 :EIG00051: 1.3343441 1.3741212 1.5010512 1.5085738 1.5085738 :EIG00056: 1.6338706 1.6338706 1.6411898 1.7081140 1.7081140 :EIG00061: 1.7565528 1.7741725 1.8149929 1.9704203 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124198 0.178323 2.00000000 :BAN00025: 25 0.140274 0.206651 2.00000000 :BAN00026: 26 0.181332 0.244907 2.00000000 :BAN00027: 27 0.208279 0.250199 2.00000000 :BAN00028: 28 0.215990 0.296791 2.00000000 :BAN00029: 29 0.222489 0.315553 2.00000000 :BAN00030: 30 0.231409 0.347441 1.95326888 :BAN00031: 31 0.286488 0.365959 1.89445042 :BAN00032: 32 0.286548 0.369996 1.86363105 :BAN00033: 33 0.322133 0.459987 0.17738125 :BAN00034: 34 0.322894 0.484477 0.11126840 :BAN00035: 35 0.402934 0.577907 0.00000000 :BAN00036: 36 0.402969 0.578043 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626984 0.816255 0.00000000 :BAN00039: 39 0.691206 0.862964 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84081 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.438570 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851628 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620197 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619122 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522406276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445005792 Ry :2S 001: 2S -59.371708957 Ry :2PP001: 2P* -51.073667156 Ry :2P 001: 2P -50.156265908 Ry :3S 001: 3S -6.039884424 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.500 0.000 0.000 551.500 :1S 002: 1S -860.281489104 Ry :2S 002: 2S -108.413546059 Ry :2PP002: 2P* -96.770143038 Ry :2P 002: 2P -94.082852837 Ry :3S 002: 3S -13.170308247 Ry :3PP002: 3P* -9.259256864 Ry :3P 002: 3P -8.890201797 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983653 0.000000 14883.113398 14889.097051 :RTO002: 2 39.161068 0.000000 34991.579727 35030.740796 :RTO003: 3 13.989975 0.000000 0.000000 13.989975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507977 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530135 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509148 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521289 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006353 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003068 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001442 :DIS : CHARGE DISTANCE ( 0.0006353 for atom 1 spin 1) 0.0003621 :BIG check (qbig,qrms,qtot) 0.212D-03 0.294D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001479 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 272 :INFO : Reduction 0.9684 Expected 0.0040 Next 0.0031 All 0.9697 :INFO : Bounds 0.553D-01 0.200D+00 0.320D+02 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.364 RED 0.968 PRED 0.004 NEXT 0.003 :INFO : DMIXM and Projections 0.553D-01 0.312D-02 :DIRP : |BROYD|= 0.490D-05 |PRATT|= 0.679D-04 ANGLE= 87.2 DEGREES :DIRB : |BROYD|= 0.105D-04 |PRATT|= 0.409D-03 ANGLE= 102.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546923 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521288 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512491 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.444 0.000 0.000 -151.444 partial forces :FOR003: 3.ATOM 15.274 0.000 0.000 -15.274 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 -151.444 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.274 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 -151.444000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.274000000 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 = 0.34247E+00 :EFG001: EFG = 0.45215 *10**21 V / m**2 V20 TOT/SRF= 0.39157 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22607 0.00000 0.00000 -0.22607 0.00000 0.00000 0.00000 -0.22607 0.00000 0.00000 -0.22607 0.00000 0.00000 0.00000 0.45215 0.00000 0.00000 0.45215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59613 *10**21 V / m**2 V20 TOT/SRF= -3.98036 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29806 0.00000 0.00000 2.29806 0.00000 0.00000 0.00000 2.29806 0.00000 0.00000 2.29806 0.00000 0.00000 0.00000 -4.59613 0.00000 0.00000 -4.59613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.942 0.000 0.000 -702.942 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.274 0.000 0.000 -15.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045936E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045936E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556342E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556342E-02 :DEN : DENSITY INTEGRALS = -5974.763721 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54214 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54214 -0.46603 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523659 -3.5523659 -3.5443859 -3.5443859 -3.5427505 :EIG00006: -3.5409409 -2.9731723 -2.9728047 -2.1773271 -2.1772745 :EIG00011: -2.1767358 -2.1765810 -2.1758702 -2.1758702 -2.1757384 :EIG00016: -2.1757384 -2.1747703 -2.1747328 -0.4962571 -0.3967127 :EIG00021: -0.0044268 0.0915538 0.1378712 0.1378712 0.1729154 :EIG00026: 0.2340361 0.2340361 0.2736055 0.2926689 0.3474406 :EIG00031: 0.3562523 0.3562523 0.3944894 0.4766795 0.5779067 :EIG00036: 0.5779067 0.6147248 0.7289207 0.7628325 0.8250457 :EIG00041: 0.8250457 0.8257867 0.9272187 1.0980988 1.1368498 :EIG00046: 1.1368498 1.1625392 1.2070818 1.2198606 1.2198606 :EIG00051: 1.3343441 1.3741212 1.5010512 1.5085739 1.5085739 :EIG00056: 1.6338706 1.6338706 1.6411898 1.7081141 1.7081141 :EIG00061: 1.7565527 1.7741725 1.8149930 1.9704203 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124198 0.178323 2.00000000 :BAN00025: 25 0.140274 0.206651 2.00000000 :BAN00026: 26 0.181332 0.244907 2.00000000 :BAN00027: 27 0.208279 0.250200 2.00000000 :BAN00028: 28 0.215991 0.296791 2.00000000 :BAN00029: 29 0.222489 0.315553 2.00000000 :BAN00030: 30 0.231409 0.347441 1.95326934 :BAN00031: 31 0.286488 0.365959 1.89444860 :BAN00032: 32 0.286548 0.369996 1.86363099 :BAN00033: 33 0.322133 0.459987 0.17738234 :BAN00034: 34 0.322894 0.484477 0.11126873 :BAN00035: 35 0.402934 0.577907 0.00000000 :BAN00036: 36 0.402969 0.578043 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626984 0.816255 0.00000000 :BAN00039: 39 0.691206 0.862964 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84081 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153820 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.438449 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620196 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129434 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522396289 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445005177 Ry :2S 001: 2S -59.371708392 Ry :2PP001: 2P* -51.073666581 Ry :2P 001: 2P -50.156265333 Ry :3S 001: 3S -6.039884105 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.500 0.000 0.000 551.500 :1S 002: 1S -860.281488874 Ry :2S 002: 2S -108.413545857 Ry :2PP002: 2P* -96.770142832 Ry :2P 002: 2P -94.082852631 Ry :3S 002: 3S -13.170308101 Ry :3PP002: 3P* -9.259256719 Ry :3P 002: 3P -8.890201653 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983653 0.000000 14883.113394 14889.097046 :RTO002: 2 39.161067 0.000000 34991.579705 35030.740772 :RTO003: 3 13.989975 0.000000 0.000000 13.989975 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7507992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530122 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509151 :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= 6.7546923 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521288 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512491 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006341 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003066 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001439 :DIS : CHARGE DISTANCE ( 0.0006341 for atom 1 spin 1) 0.0003616 :BIG check (qbig,qrms,qtot) 0.211D-03 0.293D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000680 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001478 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 273 :INFO : Reduction 0.9992 Expected 0.0031 Next 0.0032 All 0.9989 :INFO : Bounds 0.553D-01 0.200D+00 0.309D+02 0.553D-01 :DIRM : MEMORY 8/8 RESCALE 4.404 RED 0.999 PRED 0.003 NEXT 0.003 :INFO : DMIXM and Projections 0.553D-01 0.324D-02 :DIRP : |BROYD|= 0.212D-05 |PRATT|= 0.686D-04 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.919D-05 |PRATT|= 0.409D-03 ANGLE= 56.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546919 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521292 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512489 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192760 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.442 0.000 0.000 -151.442 partial forces :FOR003: 3.ATOM 15.274 0.000 0.000 -15.274 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 -151.442 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.274 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 -151.442000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.274000000 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 = 0.34247E+00 :EFG001: EFG = 0.45212 *10**21 V / m**2 V20 TOT/SRF= 0.39155 -0.01040 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22606 0.00000 0.00000 -0.22606 0.00000 0.00000 0.00000 -0.22606 0.00000 0.00000 -0.22606 0.00000 0.00000 0.00000 0.45212 0.00000 0.00000 0.45212 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59611 *10**21 V / m**2 V20 TOT/SRF= -3.98035 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29806 0.00000 0.00000 2.29806 0.00000 0.00000 0.00000 2.29806 0.00000 0.00000 2.29806 0.00000 0.00000 0.00000 -4.59611 0.00000 0.00000 -4.59611 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51504E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00522 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.939 0.000 0.000 -702.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.274 0.000 0.000 -15.274 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398500E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4398500E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045941E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045941E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556343E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556343E-02 :DEN : DENSITY INTEGRALS = -5974.763728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54214 -0.60363 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54214 -0.46603 v5,v5c,v5x -1.37083 -0.60363 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523656 -3.5523656 -3.5443857 -3.5443857 -3.5427501 :EIG00006: -3.5409405 -2.9731724 -2.9728048 -2.1773272 -2.1772746 :EIG00011: -2.1767359 -2.1765811 -2.1758703 -2.1758703 -2.1757385 :EIG00016: -2.1757385 -2.1747704 -2.1747329 -0.4962571 -0.3967127 :EIG00021: -0.0044268 0.0915539 0.1378714 0.1378714 0.1729157 :EIG00026: 0.2340362 0.2340362 0.2736057 0.2926692 0.3474408 :EIG00031: 0.3562526 0.3562526 0.3944896 0.4766795 0.5779068 :EIG00036: 0.5779068 0.6147249 0.7289209 0.7628325 0.8250457 :EIG00041: 0.8250457 0.8257867 0.9272187 1.0980988 1.1368498 :EIG00046: 1.1368498 1.1625392 1.2070818 1.2198606 1.2198606 :EIG00051: 1.3343441 1.3741212 1.5010513 1.5085738 1.5085738 :EIG00056: 1.6338705 1.6338705 1.6411900 1.7081142 1.7081142 :EIG00061: 1.7565527 1.7741726 1.8149930 1.9704202 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124198 0.178323 2.00000000 :BAN00025: 25 0.140274 0.206651 2.00000000 :BAN00026: 26 0.181332 0.244907 2.00000000 :BAN00027: 27 0.208279 0.250200 2.00000000 :BAN00028: 28 0.215991 0.296792 2.00000000 :BAN00029: 29 0.222489 0.315553 2.00000000 :BAN00030: 30 0.231409 0.347442 1.95326945 :BAN00031: 31 0.286488 0.365959 1.89444843 :BAN00032: 32 0.286548 0.369996 1.86363075 :BAN00033: 33 0.322134 0.459988 0.17738241 :BAN00034: 34 0.322895 0.484477 0.11126896 :BAN00035: 35 0.402935 0.577907 0.00000000 :BAN00036: 36 0.402970 0.578043 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626984 0.816255 0.00000000 :BAN00039: 39 0.691206 0.862964 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84081 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43136 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153818 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2221 0.0303 2.1454 4.3358 0.0000 1.3394 1.2491 1.2229 2.4107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1512 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.438507 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851629 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.618910.0197 0.0103 0.5595 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5259 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6075 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.620197 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1719 0.1203 0.3114 0.1610 0.0645 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522390307 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445005018 Ry :2S 001: 2S -59.371708163 Ry :2PP001: 2P* -51.073666362 Ry :2P 001: 2P -50.156265114 Ry :3S 001: 3S -6.039883783 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.498 0.000 0.000 551.498 :1S 002: 1S -860.281489004 Ry :2S 002: 2S -108.413545977 Ry :2PP002: 2P* -96.770142953 Ry :2P 002: 2P -94.082852753 Ry :3S 002: 3S -13.170308203 Ry :3PP002: 3P* -9.259256821 Ry :3P 002: 3P -8.890201754 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983651 0.000000 14883.113396 14889.097047 :RTO002: 2 39.161069 0.000000 34991.579708 35030.740776 :RTO003: 3 13.989976 0.000000 0.000000 13.989976 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7508011 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1530100 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8509159 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546919 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521292 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512489 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192760 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0006323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001435 :DIS : CHARGE DISTANCE ( 0.0006323 for atom 1 spin 1) 0.0003605 :BIG check (qbig,qrms,qtot) 0.211D-03 0.293D-03 0.361D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000678 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001473 :REDuction and DMIX in Broyd: 1.0993 0.2000 :INFO : Dynamic rescale 0.509D+01 :INFO : Number of Memory Steps 8 Skipping 274 :INFO : Reduction 0.9971 Expected 0.0032 Next 0.0872 All 0.9970 :INFO : Bounds 0.555D-01 0.200D+00 0.115D+01 0.555D-01 :DIRM : MEMORY 8/8 RESCALE 5.089 RED 0.997 PRED 0.003 NEXT 0.087 :INFO : DMIXM and Projections 0.555D-01 0.872D-01 :DIRP : |BROYD|= 0.789D-03 |PRATT|= 0.792D-04 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.319D-02 |PRATT|= 0.411D-03 ANGLE= 55.8 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545444 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522581 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304145 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.441 0.000 0.000 -151.441 partial forces :FOR003: 3.ATOM 15.274 0.000 0.000 -15.274 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 -151.441 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.274 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 -151.441000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.274000000 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 = 0.34255E+00 :EFG001: EFG = 0.43951 *10**21 V / m**2 V20 TOT/SRF= 0.38063 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21975 0.00000 0.00000 -0.21975 0.00000 0.00000 0.00000 -0.21975 0.00000 0.00000 -0.21975 0.00000 0.00000 0.00000 0.43951 0.00000 0.00000 0.43951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59101 *10**21 V / m**2 V20 TOT/SRF= -3.97593 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29551 0.00000 0.00000 2.29551 0.00000 0.00000 0.00000 2.29551 0.00000 0.00000 2.29551 0.00000 0.00000 0.00000 -4.59101 0.00000 0.00000 -4.59101 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.819 0.000 0.000 -701.819 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.337 0.000 0.000 -15.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401446E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401446E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047426E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047426E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556696E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556696E-02 :DEN : DENSITY INTEGRALS = -5974.766026 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522850 -3.5522850 -3.5443048 -3.5443048 -3.5425914 :EIG00006: -3.5407816 -2.9732069 -2.9728392 -2.1773594 -2.1773068 :EIG00011: -2.1767679 -2.1766130 -2.1759022 -2.1759022 -2.1757704 :EIG00016: -2.1757704 -2.1748028 -2.1747653 -0.4962461 -0.3967152 :EIG00021: -0.0044133 0.0916062 0.1379481 0.1379481 0.1729895 :EIG00026: 0.2340831 0.2340831 0.2736903 0.2927800 0.3475147 :EIG00031: 0.3563309 0.3563309 0.3945607 0.4766733 0.5779341 :EIG00036: 0.5779341 0.6147282 0.7289564 0.7628587 0.8250434 :EIG00041: 0.8250434 0.8257973 0.9272220 1.0980659 1.1368503 :EIG00046: 1.1368503 1.1625410 1.2070661 1.2198553 1.2198553 :EIG00051: 1.3343329 1.3741246 1.5010543 1.5085651 1.5085651 :EIG00056: 1.6338633 1.6338633 1.6412407 1.7081415 1.7081415 :EIG00061: 1.7565525 1.7742015 1.8150010 1.9703953 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178336 2.00000000 :BAN00025: 25 0.140315 0.206711 2.00000000 :BAN00026: 26 0.181374 0.244968 2.00000000 :BAN00027: 27 0.208314 0.250287 2.00000000 :BAN00028: 28 0.216081 0.296906 2.00000000 :BAN00029: 29 0.222545 0.315632 2.00000000 :BAN00030: 30 0.231440 0.347516 1.95329382 :BAN00031: 31 0.286593 0.366034 1.89445082 :BAN00032: 32 0.286648 0.370070 1.86354876 :BAN00033: 33 0.322253 0.460030 0.17736578 :BAN00034: 34 0.323013 0.484493 0.11134083 :BAN00035: 35 0.403014 0.577934 0.00000000 :BAN00036: 36 0.403048 0.578070 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816274 0.00000000 :BAN00039: 39 0.691227 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153080 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3391 1.2492 1.2230 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.463759 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.620753 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520382927 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9552224242 = 26.1229936346 sum_i Sigma_oo(i)*n(i)/2= 81.599011762 *n/2= 81.6045884829 :EORB -0.683444264744 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956245 Ry :2S 001: 2S -59.371635564 Ry :2PP001: 2P* -51.073597081 Ry :2P 001: 2P -50.156195530 Ry :3S 001: 3S -6.039776924 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.732 0.000 0.000 550.732 :1S 002: 1S -860.281529903 Ry :2S 002: 2S -108.413583773 Ry :2PP002: 2P* -96.770181224 Ry :2P 002: 2P -94.082890955 Ry :3S 002: 3S -13.170341118 Ry :3PP002: 3P* -9.259289672 Ry :3P 002: 3P -8.890234510 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983070 0.000000 14883.114232 14889.097302 :RTO002: 2 39.161607 0.000000 34991.580543 35030.742150 :RTO003: 3 13.990143 0.000000 0.000000 13.990143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522720 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511951 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192590 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545444 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522581 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000391 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000104 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0000391 for atom 1 spin 1) 0.0000226 :BIG check (qbig,qrms,qtot) 0.130D-04 0.181D-04 0.226D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000179 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000102 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 275 :INFO : Reduction 0.1935 Expected 0.0872 Next 0.9532 All 0.0817 :INFO : Bounds 0.111D+00 0.200D+00 0.105D+00 0.105D+00 :DIRM : MEMORY 8/8 RESCALE 4.444 RED 0.194 PRED 0.087 NEXT 0.953 :INFO : DMIXM and Projections 0.105D+00 0.953D+00 :DIRP : |BROYD|= 0.417D-04 |PRATT|= 0.346D-04 ANGLE= 16.6 DEGREES :DIRB : |BROYD|= 0.931D-04 |PRATT|= 0.631D-04 ANGLE= 41.5 DEGREES MSEC1 MIXING SCHEME WITH 0.105 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545462 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522588 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511956 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192725 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.087 0.000 0.000 -151.087 partial forces :FOR003: 3.ATOM 15.337 0.000 0.000 -15.337 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 -151.087 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.337 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 -151.087000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.337000000 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 = 0.34255E+00 :EFG001: EFG = 0.43985 *10**21 V / m**2 V20 TOT/SRF= 0.38092 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21992 0.00000 0.00000 -0.21992 0.00000 0.00000 0.00000 -0.21992 0.00000 0.00000 -0.21992 0.00000 0.00000 0.00000 0.43985 0.00000 0.00000 0.43985 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59116 *10**21 V / m**2 V20 TOT/SRF= -3.97606 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29558 0.00000 0.00000 2.29558 0.00000 0.00000 0.00000 2.29558 0.00000 0.00000 2.29558 0.00000 0.00000 0.00000 -4.59116 0.00000 0.00000 -4.59116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.637 0.000 0.000 -701.637 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.344 0.000 0.000 -15.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047380E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047380E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556757E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556757E-02 :DEN : DENSITY INTEGRALS = -5974.766234 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522813 -3.5522813 -3.5443011 -3.5443011 -3.5425889 :EIG00006: -3.5407791 -2.9732086 -2.9728410 -2.1773585 -2.1773059 :EIG00011: -2.1767670 -2.1766121 -2.1759014 -2.1759014 -2.1757696 :EIG00016: -2.1757696 -2.1748020 -2.1747645 -0.4962445 -0.3967142 :EIG00021: -0.0044131 0.0916092 0.1379507 0.1379507 0.1729936 :EIG00026: 0.2340851 0.2340851 0.2736918 0.2927826 0.3475187 :EIG00031: 0.3563331 0.3563331 0.3945647 0.4766730 0.5779348 :EIG00036: 0.5779348 0.6147287 0.7289588 0.7628591 0.8250433 :EIG00041: 0.8250433 0.8257980 0.9272220 1.0980639 1.1368506 :EIG00046: 1.1368506 1.1625400 1.2070651 1.2198552 1.2198552 :EIG00051: 1.3343327 1.3741254 1.5010549 1.5085648 1.5085648 :EIG00056: 1.6338629 1.6338629 1.6412431 1.7081424 1.7081424 :EIG00061: 1.7565522 1.7742025 1.8150013 1.9703938 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124240 0.178337 2.00000000 :BAN00025: 25 0.140317 0.206712 2.00000000 :BAN00026: 26 0.181376 0.244970 2.00000000 :BAN00027: 27 0.208316 0.250290 2.00000000 :BAN00028: 28 0.216083 0.296909 2.00000000 :BAN00029: 29 0.222548 0.315634 2.00000000 :BAN00030: 30 0.231441 0.347519 1.95329710 :BAN00031: 31 0.286596 0.366036 1.89443972 :BAN00032: 32 0.286651 0.370073 1.86354558 :BAN00033: 33 0.322256 0.460032 0.17737344 :BAN00034: 34 0.323017 0.484494 0.11134417 :BAN00035: 35 0.403016 0.577935 0.00000000 :BAN00036: 36 0.403051 0.578070 0.00000000 :BAN00037: 37 0.614729 0.793150 0.00000000 :BAN00038: 38 0.626978 0.816275 0.00000000 :BAN00039: 39 0.691228 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153047 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2500 1.2237 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.516378 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638283 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129519 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520595785 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444954403 Ry :2S 001: 2S -59.371633427 Ry :2PP001: 2P* -51.073595006 Ry :2P 001: 2P -50.156193449 Ry :3S 001: 3S -6.039773696 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.630 0.000 0.000 550.630 :1S 002: 1S -860.281528055 Ry :2S 002: 2S -108.413582134 Ry :2PP002: 2P* -96.770179540 Ry :2P 002: 2P -94.082889278 Ry :3S 002: 3S -13.170340226 Ry :3PP002: 3P* -9.259288782 Ry :3P 002: 3P -8.890233632 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982900 0.000000 14883.114235 14889.097135 :RTO002: 2 39.161979 0.000000 34991.580432 35030.742411 :RTO003: 3 13.990170 0.000000 0.000000 13.990170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515758 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522388 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511504 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545462 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522588 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511956 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192725 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001356 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000419 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000134 :DIS : CHARGE DISTANCE ( 0.0001356 for atom 1 spin 1) 0.0000636 :BIG check (qbig,qrms,qtot) 0.452D-04 0.582D-04 0.636D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000492 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000997 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 276 :INFO : Reduction 7.1759 Expected 0.9532 Next 0.1144 All 8.3118 :INFO : Bounds 0.525D-01 0.200D+00 0.874D+00 0.525D-01 :DIRM : MEMORY 8/8 RESCALE 4.430 RED 7.176 PRED 0.953 NEXT 0.114 :INFO : DMIXM and Projections 0.525D-01 0.114D+00 :DIRP : |BROYD|= 0.201D-04 |PRATT|= 0.474D-04 ANGLE= 101.8 DEGREES :DIRB : |BROYD|= 0.339D-04 |PRATT|= 0.262D-03 ANGLE= 116.1 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545466 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522573 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511959 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192735 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305303 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.007 0.000 0.000 -151.007 partial forces :FOR003: 3.ATOM 15.344 0.000 0.000 -15.344 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 -151.007 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.344 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 -151.007000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.344000000 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 = 0.34255E+00 :EFG001: EFG = 0.43974 *10**21 V / m**2 V20 TOT/SRF= 0.38083 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21987 0.00000 0.00000 -0.21987 0.00000 0.00000 0.00000 -0.21987 0.00000 0.00000 -0.21987 0.00000 0.00000 0.00000 0.43974 0.00000 0.00000 0.43974 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59116 *10**21 V / m**2 V20 TOT/SRF= -3.97606 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29558 0.00000 0.00000 2.29558 0.00000 0.00000 0.00000 2.29558 0.00000 0.00000 2.29558 0.00000 0.00000 0.00000 -4.59116 0.00000 0.00000 -4.59116 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.738 0.000 0.000 -701.738 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401403E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401403E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047384E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047384E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556721E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556721E-02 :DEN : DENSITY INTEGRALS = -5974.766104 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522841 -3.5522841 -3.5443039 -3.5443039 -3.5425916 :EIG00006: -3.5407819 -2.9732074 -2.9728398 -2.1773586 -2.1773061 :EIG00011: -2.1767671 -2.1766122 -2.1759015 -2.1759015 -2.1757697 :EIG00016: -2.1757697 -2.1748021 -2.1747646 -0.4962454 -0.3967147 :EIG00021: -0.0044133 0.0916071 0.1379486 0.1379486 0.1729907 :EIG00026: 0.2340836 0.2340836 0.2736902 0.2927802 0.3475158 :EIG00031: 0.3563312 0.3563312 0.3945618 0.4766732 0.5779342 :EIG00036: 0.5779342 0.6147284 0.7289572 0.7628587 0.8250433 :EIG00041: 0.8250433 0.8257976 0.9272220 1.0980652 1.1368504 :EIG00046: 1.1368504 1.1625405 1.2070657 1.2198553 1.2198553 :EIG00051: 1.3343329 1.3741249 1.5010545 1.5085650 1.5085650 :EIG00056: 1.6338631 1.6338631 1.6412414 1.7081416 1.7081416 :EIG00061: 1.7565523 1.7742018 1.8150011 1.9703948 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178336 2.00000000 :BAN00025: 25 0.140316 0.206711 2.00000000 :BAN00026: 26 0.181374 0.244968 2.00000000 :BAN00027: 27 0.208315 0.250288 2.00000000 :BAN00028: 28 0.216081 0.296907 2.00000000 :BAN00029: 29 0.222546 0.315632 2.00000000 :BAN00030: 30 0.231440 0.347517 1.95329503 :BAN00031: 31 0.286593 0.366035 1.89444605 :BAN00032: 32 0.286649 0.370071 1.86354797 :BAN00033: 33 0.322253 0.460031 0.17736928 :BAN00034: 34 0.323014 0.484493 0.11134168 :BAN00035: 35 0.403014 0.577934 0.00000000 :BAN00036: 36 0.403049 0.578070 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626978 0.816275 0.00000000 :BAN00039: 39 0.691227 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153065 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2500 1.2237 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.516356 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638263 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619268 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129518 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520672257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956016 Ry :2S 001: 2S -59.371635400 Ry :2PP001: 2P* -51.073596920 Ry :2P 001: 2P -50.156195369 Ry :3S 001: 3S -6.039776445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.688 0.000 0.000 550.688 :1S 002: 1S -860.281528514 Ry :2S 002: 2S -108.413582528 Ry :2PP002: 2P* -96.770179949 Ry :2P 002: 2P -94.082889685 Ry :3S 002: 3S -13.170340329 Ry :3PP002: 3P* -9.259288884 Ry :3P 002: 3P -8.890233730 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982917 0.000000 14883.114228 14889.097145 :RTO002: 2 39.161982 0.000000 34991.580494 35030.742476 :RTO003: 3 13.990165 0.000000 0.000000 13.990165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515588 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522573 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545466 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522573 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511959 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192735 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000139 :DIS : CHARGE DISTANCE ( 0.0001312 for atom 1 spin 1) 0.0000642 :BIG check (qbig,qrms,qtot) 0.437D-04 0.573D-04 0.642D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000495 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000994 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 277 :INFO : Reduction 1.0013 Expected 0.1144 Next 0.0985 All 0.9976 :INFO : Bounds 0.526D-01 0.200D+00 0.102D+01 0.526D-01 :DIRM : MEMORY 8/8 RESCALE 4.414 RED 1.001 PRED 0.114 NEXT 0.098 :INFO : DMIXM and Projections 0.526D-01 0.985D-01 :DIRP : |BROYD|= 0.127D-03 |PRATT|= 0.475D-04 ANGLE= 66.5 DEGREES :DIRB : |BROYD|= 0.384D-03 |PRATT|= 0.262D-03 ANGLE= 40.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545598 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511993 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305308 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.050 0.000 0.000 -151.050 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.050 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.050000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34255E+00 :EFG001: EFG = 0.44146 *10**21 V / m**2 V20 TOT/SRF= 0.38232 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22073 0.00000 0.00000 -0.22073 0.00000 0.00000 0.00000 -0.22073 0.00000 0.00000 -0.22073 0.00000 0.00000 0.00000 0.44146 0.00000 0.00000 0.44146 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59178 *10**21 V / m**2 V20 TOT/SRF= -3.97660 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29589 0.00000 0.00000 2.29589 0.00000 0.00000 0.00000 2.29589 0.00000 0.00000 2.29589 0.00000 0.00000 0.00000 -4.59178 0.00000 0.00000 -4.59178 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.423 0.000 0.000 -701.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.350 0.000 0.000 -15.350 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401203E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401203E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047212E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047212E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556841E-02 :DEN : DENSITY INTEGRALS = -5974.766348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37073 -0.60354 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522809 -3.5522809 -3.5443007 -3.5443007 -3.5425964 :EIG00006: -3.5407867 -2.9732090 -2.9728414 -2.1773554 -2.1773028 :EIG00011: -2.1767639 -2.1766090 -2.1758983 -2.1758983 -2.1757665 :EIG00016: -2.1757665 -2.1747989 -2.1747614 -0.4962428 -0.3967126 :EIG00021: -0.0044136 0.0916106 0.1379494 0.1379494 0.1729954 :EIG00026: 0.2340849 0.2340849 0.2736882 0.2927789 0.3475201 :EIG00031: 0.3563311 0.3563311 0.3945664 0.4766728 0.5779339 :EIG00036: 0.5779339 0.6147292 0.7289601 0.7628579 0.8250433 :EIG00041: 0.8250433 0.8257981 0.9272215 1.0980629 1.1368510 :EIG00046: 1.1368510 1.1625383 1.2070645 1.2198554 1.2198554 :EIG00051: 1.3343331 1.3741263 1.5010557 1.5085648 1.5085648 :EIG00056: 1.6338627 1.6338627 1.6412436 1.7081420 1.7081420 :EIG00061: 1.7565517 1.7742021 1.8150013 1.9703929 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124241 0.178338 2.00000000 :BAN00025: 25 0.140316 0.206710 2.00000000 :BAN00026: 26 0.181376 0.244970 2.00000000 :BAN00027: 27 0.208317 0.250290 2.00000000 :BAN00028: 28 0.216082 0.296906 2.00000000 :BAN00029: 29 0.222549 0.315631 2.00000000 :BAN00030: 30 0.231442 0.347521 1.95330116 :BAN00031: 31 0.286594 0.366035 1.89441959 :BAN00032: 32 0.286650 0.370071 1.86354599 :BAN00033: 33 0.322253 0.460031 0.17738849 :BAN00034: 34 0.323013 0.484494 0.11134477 :BAN00035: 35 0.403014 0.577934 0.00000000 :BAN00036: 36 0.403049 0.578069 0.00000000 :BAN00037: 37 0.614729 0.793150 0.00000000 :BAN00038: 38 0.626977 0.816276 0.00000000 :BAN00039: 39 0.691227 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153062 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2500 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513934 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638287 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619272 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129519 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520570242 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956234 Ry :2S 001: 2S -59.371636053 Ry :2PP001: 2P* -51.073597561 Ry :2P 001: 2P -50.156196011 Ry :3S 001: 3S -6.039776061 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.520 0.000 0.000 550.520 :1S 002: 1S -860.281523081 Ry :2S 002: 2S -108.413577637 Ry :2PP002: 2P* -96.770174949 Ry :2P 002: 2P -94.082884701 Ry :3S 002: 3S -13.170337126 Ry :3PP002: 3P* -9.259285685 Ry :3P 002: 3P -8.890230558 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982899 0.000000 14883.114194 14889.097092 :RTO002: 2 39.161924 0.000000 34991.580159 35030.742083 :RTO003: 3 13.990168 0.000000 0.000000 13.990168 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522540 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511413 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192723 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545598 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511993 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001233 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000534 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0001233 for atom 1 spin 1) 0.0000630 :BIG check (qbig,qrms,qtot) 0.411D-04 0.551D-04 0.630D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000918 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 278 :INFO : Reduction 0.9395 Expected 0.0985 Next 0.0683 All 0.9239 :INFO : Bounds 0.569D-01 0.200D+00 0.146D+01 0.569D-01 :DIRM : MEMORY 8/8 RESCALE 4.391 RED 0.939 PRED 0.098 NEXT 0.068 :INFO : DMIXM and Projections 0.569D-01 0.683D-01 :DIRP : |BROYD|= 0.688D-04 |PRATT|= 0.489D-04 ANGLE= 64.6 DEGREES :DIRB : |BROYD|= 0.188D-03 |PRATT|= 0.262D-03 ANGLE= 35.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545664 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522518 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305307 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.903 0.000 0.000 -150.903 partial forces :FOR003: 3.ATOM 15.350 0.000 0.000 -15.350 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 -150.903 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.350 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 -150.903000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.350000000 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 = 0.34256E+00 :EFG001: EFG = 0.44242 *10**21 V / m**2 V20 TOT/SRF= 0.38315 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22121 0.00000 0.00000 -0.22121 0.00000 0.00000 0.00000 -0.22121 0.00000 0.00000 -0.22121 0.00000 0.00000 0.00000 0.44242 0.00000 0.00000 0.44242 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59246 *10**21 V / m**2 V20 TOT/SRF= -3.97719 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29623 0.00000 0.00000 2.29623 0.00000 0.00000 0.00000 2.29623 0.00000 0.00000 2.29623 0.00000 0.00000 0.00000 -4.59246 0.00000 0.00000 -4.59246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.236 0.000 0.000 -701.236 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.355 0.000 0.000 -15.355 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047124E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047124E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556929E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556929E-02 :DEN : DENSITY INTEGRALS = -5974.766151 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37073 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522803 -3.5522803 -3.5443002 -3.5443002 -3.5425994 :EIG00006: -3.5407896 -2.9732095 -2.9728418 -2.1773565 -2.1773039 :EIG00011: -2.1767650 -2.1766101 -2.1758993 -2.1758993 -2.1757675 :EIG00016: -2.1757675 -2.1747998 -2.1747623 -0.4962417 -0.3967123 :EIG00021: -0.0044137 0.0916129 0.1379499 0.1379499 0.1729981 :EIG00026: 0.2340854 0.2340854 0.2736868 0.2927780 0.3475219 :EIG00031: 0.3563309 0.3563309 0.3945681 0.4766719 0.5779325 :EIG00036: 0.5779325 0.6147293 0.7289614 0.7628570 0.8250433 :EIG00041: 0.8250433 0.8257980 0.9272209 1.0980610 1.1368512 :EIG00046: 1.1368512 1.1625366 1.2070630 1.2198548 1.2198548 :EIG00051: 1.3343321 1.3741267 1.5010563 1.5085641 1.5085641 :EIG00056: 1.6338622 1.6338622 1.6412458 1.7081425 1.7081425 :EIG00061: 1.7565507 1.7742026 1.8150008 1.9703912 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178339 2.00000000 :BAN00025: 25 0.140316 0.206709 2.00000000 :BAN00026: 26 0.181377 0.244970 2.00000000 :BAN00027: 27 0.208318 0.250292 2.00000000 :BAN00028: 28 0.216082 0.296905 2.00000000 :BAN00029: 29 0.222551 0.315630 2.00000000 :BAN00030: 30 0.231443 0.347523 1.95330418 :BAN00031: 31 0.286595 0.366035 1.89440671 :BAN00032: 32 0.286651 0.370071 1.86354363 :BAN00033: 33 0.322252 0.460030 0.17739929 :BAN00034: 34 0.323012 0.484494 0.11134619 :BAN00035: 35 0.403014 0.577933 0.00000000 :BAN00036: 36 0.403048 0.578068 0.00000000 :BAN00037: 37 0.614729 0.793149 0.00000000 :BAN00038: 38 0.626976 0.816277 0.00000000 :BAN00039: 39 0.691226 0.862988 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2499 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.512876 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851858 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638248 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: 2.1899 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129518 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520582554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444965383 Ry :2S 001: 2S -59.371643233 Ry :2PP001: 2P* -51.073605091 Ry :2P 001: 2P -50.156203508 Ry :3S 001: 3S -6.039777024 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.416 0.000 0.000 550.416 :1S 002: 1S -860.281523429 Ry :2S 002: 2S -108.413578021 Ry :2PP002: 2P* -96.770175308 Ry :2P 002: 2P -94.082885064 Ry :3S 002: 3S -13.170338162 Ry :3PP002: 3P* -9.259286713 Ry :3P 002: 3P -8.890231594 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982864 0.000000 14883.114272 14889.097137 :RTO002: 2 39.161927 0.000000 34991.579993 35030.741920 :RTO003: 3 13.990166 0.000000 0.000000 13.990166 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522482 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511440 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192751 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545664 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522518 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000122 :DIS : CHARGE DISTANCE ( 0.0001019 for atom 1 spin 1) 0.0000546 :BIG check (qbig,qrms,qtot) 0.340D-04 0.466D-04 0.546D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000456 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000874 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 279 :INFO : Reduction 0.9585 Expected 0.0683 Next 0.0373 All 0.9527 :INFO : Bounds 0.597D-01 0.200D+00 0.268D+01 0.597D-01 :DIRM : MEMORY 8/8 RESCALE 4.367 RED 0.958 PRED 0.068 NEXT 0.037 :INFO : DMIXM and Projections 0.597D-01 0.373D-01 :DIRP : |BROYD|= 0.548D-04 |PRATT|= 0.493D-04 ANGLE= 65.0 DEGREES :DIRB : |BROYD|= 0.142D-03 |PRATT|= 0.262D-03 ANGLE= 52.8 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545697 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522547 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511932 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192673 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.820 0.000 0.000 -150.820 partial forces :FOR003: 3.ATOM 15.355 0.000 0.000 -15.355 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 -150.820 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.355 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 -150.820000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.355000000 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 = 0.34256E+00 :EFG001: EFG = 0.44304 *10**21 V / m**2 V20 TOT/SRF= 0.38368 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22152 0.00000 0.00000 -0.22152 0.00000 0.00000 0.00000 -0.22152 0.00000 0.00000 -0.22152 0.00000 0.00000 0.00000 0.44304 0.00000 0.00000 0.44304 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59306 *10**21 V / m**2 V20 TOT/SRF= -3.97771 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29653 0.00000 0.00000 2.29653 0.00000 0.00000 0.00000 2.29653 0.00000 0.00000 2.29653 0.00000 0.00000 0.00000 -4.59306 0.00000 0.00000 -4.59306 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.145 0.000 0.000 -701.145 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.356 0.000 0.000 -15.356 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401385E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401385E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047094E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047094E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557005E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557005E-02 :DEN : DENSITY INTEGRALS = -5974.765797 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37072 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522812 -3.5522812 -3.5443011 -3.5443011 -3.5426014 :EIG00006: -3.5407916 -2.9732088 -2.9728412 -2.1773592 -2.1773066 :EIG00011: -2.1767677 -2.1766128 -2.1759018 -2.1759018 -2.1757700 :EIG00016: -2.1757700 -2.1748023 -2.1747648 -0.4962415 -0.3967130 :EIG00021: -0.0044137 0.0916142 0.1379499 0.1379499 0.1729993 :EIG00026: 0.2340852 0.2340852 0.2736857 0.2927772 0.3475221 :EIG00031: 0.3563305 0.3563305 0.3945681 0.4766709 0.5779309 :EIG00036: 0.5779309 0.6147291 0.7289616 0.7628562 0.8250433 :EIG00041: 0.8250433 0.8257975 0.9272202 1.0980597 1.1368512 :EIG00046: 1.1368512 1.1625354 1.2070616 1.2198540 1.2198540 :EIG00051: 1.3343309 1.3741264 1.5010565 1.5085634 1.5085634 :EIG00056: 1.6338617 1.6338617 1.6412474 1.7081429 1.7081429 :EIG00061: 1.7565498 1.7742030 1.8150002 1.9703899 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178338 2.00000000 :BAN00025: 25 0.140316 0.206709 2.00000000 :BAN00026: 26 0.181377 0.244970 2.00000000 :BAN00027: 27 0.208318 0.250292 2.00000000 :BAN00028: 28 0.216082 0.296904 2.00000000 :BAN00029: 29 0.222552 0.315629 2.00000000 :BAN00030: 30 0.231444 0.347523 1.95330531 :BAN00031: 31 0.286595 0.366035 1.89440179 :BAN00032: 32 0.286651 0.370071 1.86354174 :BAN00033: 33 0.322251 0.460029 0.17740466 :BAN00034: 34 0.323012 0.484493 0.11134651 :BAN00035: 35 0.403013 0.577931 0.00000000 :BAN00036: 36 0.403047 0.578066 0.00000000 :BAN00037: 37 0.614729 0.793148 0.00000000 :BAN00038: 38 0.626974 0.816276 0.00000000 :BAN00039: 39 0.691225 0.862988 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2499 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.512526 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638179 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619276 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520646176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444976743 Ry :2S 001: 2S -59.371652012 Ry :2PP001: 2P* -51.073614303 Ry :2P 001: 2P -50.156212681 Ry :3S 001: 3S -6.039778593 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.362 0.000 0.000 550.362 :1S 002: 1S -860.281526086 Ry :2S 002: 2S -108.413580507 Ry :2PP002: 2P* -96.770177808 Ry :2P 002: 2P -94.082887563 Ry :3S 002: 3S -13.170340828 Ry :3PP002: 3P* -9.259289367 Ry :3P 002: 3P -8.890234247 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982830 0.000000 14883.114379 14889.097209 :RTO002: 2 39.161959 0.000000 34991.579877 35030.741836 :RTO003: 3 13.990158 0.000000 0.000000 13.990158 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522439 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511484 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545697 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522547 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511932 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192673 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000798 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000431 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000117 :DIS : CHARGE DISTANCE ( 0.0000798 for atom 1 spin 1) 0.0000449 :BIG check (qbig,qrms,qtot) 0.266D-04 0.373D-04 0.449D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000442 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000849 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.434D+01 :INFO : Number of Memory Steps 8 Skipping 280 :INFO : Reduction 0.9700 Expected 0.0373 Next 0.0249 All 0.9717 :INFO : Bounds 0.615D-01 0.200D+00 0.402D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.344 RED 0.970 PRED 0.037 NEXT 0.025 :INFO : DMIXM and Projections 0.615D-01 0.249D-01 :DIRP : |BROYD|= 0.312D-04 |PRATT|= 0.488D-04 ANGLE= 78.5 DEGREES :DIRB : |BROYD|= 0.475D-04 |PRATT|= 0.262D-03 ANGLE= 77.7 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545692 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522551 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511925 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.783 0.000 0.000 -150.783 partial forces :FOR003: 3.ATOM 15.356 0.000 0.000 -15.356 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 -150.783 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.356 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 -150.783000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.356000000 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 = 0.34256E+00 :EFG001: EFG = 0.44326 *10**21 V / m**2 V20 TOT/SRF= 0.38388 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22163 0.00000 0.00000 -0.22163 0.00000 0.00000 0.00000 -0.22163 0.00000 0.00000 -0.22163 0.00000 0.00000 0.00000 0.44326 0.00000 0.00000 0.44326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59301 *10**21 V / m**2 V20 TOT/SRF= -3.97767 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29651 0.00000 0.00000 2.29651 0.00000 0.00000 0.00000 2.29651 0.00000 0.00000 2.29651 0.00000 0.00000 0.00000 -4.59301 0.00000 0.00000 -4.59301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.201 0.000 0.000 -701.201 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.351 0.000 0.000 -15.351 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401498E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401498E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047141E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047141E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557042E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557042E-02 :DEN : DENSITY INTEGRALS = -5974.765764 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37072 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522815 -3.5522815 -3.5443014 -3.5443014 -3.5426010 :EIG00006: -3.5407913 -2.9732072 -2.9728396 -2.1773598 -2.1773072 :EIG00011: -2.1767683 -2.1766134 -2.1759023 -2.1759023 -2.1757705 :EIG00016: -2.1757705 -2.1748028 -2.1747654 -0.4962421 -0.3967135 :EIG00021: -0.0044137 0.0916136 0.1379495 0.1379495 0.1729987 :EIG00026: 0.2340848 0.2340848 0.2736859 0.2927772 0.3475216 :EIG00031: 0.3563303 0.3563303 0.3945675 0.4766711 0.5779308 :EIG00036: 0.5779308 0.6147287 0.7289611 0.7628562 0.8250433 :EIG00041: 0.8250433 0.8257975 0.9272201 1.0980604 1.1368512 :EIG00046: 1.1368512 1.1625354 1.2070618 1.2198539 1.2198539 :EIG00051: 1.3343308 1.3741260 1.5010565 1.5085636 1.5085636 :EIG00056: 1.6338618 1.6338618 1.6412465 1.7081428 1.7081428 :EIG00061: 1.7565499 1.7742025 1.8150002 1.9703904 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178338 2.00000000 :BAN00025: 25 0.140316 0.206709 2.00000000 :BAN00026: 26 0.181377 0.244970 2.00000000 :BAN00027: 27 0.208318 0.250292 2.00000000 :BAN00028: 28 0.216082 0.296904 2.00000000 :BAN00029: 29 0.222551 0.315629 2.00000000 :BAN00030: 30 0.231444 0.347522 1.95330466 :BAN00031: 31 0.286595 0.366034 1.89440436 :BAN00032: 32 0.286651 0.370071 1.86354220 :BAN00033: 33 0.322251 0.460029 0.17740266 :BAN00034: 34 0.323012 0.484493 0.11134611 :BAN00035: 35 0.403013 0.577931 0.00000000 :BAN00036: 36 0.403047 0.578066 0.00000000 :BAN00037: 37 0.614729 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816276 0.00000000 :BAN00039: 39 0.691225 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153052 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2499 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.512736 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851863 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638158 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: 2.1899 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520662226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444976516 Ry :2S 001: 2S -59.371651802 Ry :2PP001: 2P* -51.073614081 Ry :2P 001: 2P -50.156212459 Ry :3S 001: 3S -6.039778664 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.389 0.000 0.000 550.389 :1S 002: 1S -860.281526695 Ry :2S 002: 2S -108.413581083 Ry :2PP002: 2P* -96.770178389 Ry :2P 002: 2P -94.082888144 Ry :3S 002: 3S -13.170341419 Ry :3PP002: 3P* -9.259289957 Ry :3P 002: 3P -8.890234837 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982834 0.000000 14883.114367 14889.097202 :RTO002: 2 39.161975 0.000000 34991.579767 35030.741742 :RTO003: 3 13.990149 0.000000 0.000000 13.990149 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515607 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511492 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192754 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545692 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522551 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511925 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000100 :DIS : CHARGE DISTANCE ( 0.0000828 for atom 1 spin 1) 0.0000448 :BIG check (qbig,qrms,qtot) 0.276D-04 0.381D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000438 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000849 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.432D+01 :INFO : Number of Memory Steps 8 Skipping 281 :INFO : Reduction 0.9952 Expected 0.0249 Next 0.0115 All 0.9995 :INFO : Bounds 0.615D-01 0.200D+00 0.872D+01 0.615D-01 :DIRM : MEMORY 8/8 RESCALE 4.323 RED 0.995 PRED 0.025 NEXT 0.011 :INFO : DMIXM and Projections 0.615D-01 0.115D-01 :DIRP : |BROYD|= 0.502D-04 |PRATT|= 0.482D-04 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.777D-04 |PRATT|= 0.262D-03 ANGLE= 67.6 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.812 0.000 0.000 -150.812 partial forces :FOR003: 3.ATOM 15.351 0.000 0.000 -15.351 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 -150.812 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.351 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 -150.812000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.351000000 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 = 0.34256E+00 :EFG001: EFG = 0.44372 *10**21 V / m**2 V20 TOT/SRF= 0.38427 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22186 0.00000 0.00000 -0.22186 0.00000 0.00000 0.00000 -0.22186 0.00000 0.00000 -0.22186 0.00000 0.00000 0.00000 0.44372 0.00000 0.00000 0.44372 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59296 *10**21 V / m**2 V20 TOT/SRF= -3.97762 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29648 0.00000 0.00000 2.29648 0.00000 0.00000 0.00000 2.29648 0.00000 0.00000 2.29648 0.00000 0.00000 0.00000 -4.59296 0.00000 0.00000 -4.59296 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.281 0.000 0.000 -701.281 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.344 0.000 0.000 -15.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401660E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401660E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047206E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047206E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557103E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557103E-02 :DEN : DENSITY INTEGRALS = -5974.765738 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37072 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522818 -3.5522818 -3.5443017 -3.5443017 -3.5426007 :EIG00006: -3.5407910 -2.9732049 -2.9728373 -2.1773604 -2.1773079 :EIG00011: -2.1767689 -2.1766140 -2.1759030 -2.1759030 -2.1757712 :EIG00016: -2.1757712 -2.1748035 -2.1747660 -0.4962430 -0.3967142 :EIG00021: -0.0044137 0.0916129 0.1379490 0.1379490 0.1729979 :EIG00026: 0.2340841 0.2340841 0.2736861 0.2927771 0.3475211 :EIG00031: 0.3563301 0.3563301 0.3945670 0.4766713 0.5779306 :EIG00036: 0.5779306 0.6147282 0.7289603 0.7628562 0.8250435 :EIG00041: 0.8250435 0.8257973 0.9272200 1.0980614 1.1368511 :EIG00046: 1.1368511 1.1625352 1.2070620 1.2198538 1.2198538 :EIG00051: 1.3343308 1.3741255 1.5010565 1.5085638 1.5085638 :EIG00056: 1.6338620 1.6338620 1.6412452 1.7081426 1.7081426 :EIG00061: 1.7565501 1.7742018 1.8150003 1.9703911 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178337 2.00000000 :BAN00025: 25 0.140315 0.206709 2.00000000 :BAN00026: 26 0.181376 0.244969 2.00000000 :BAN00027: 27 0.208317 0.250291 2.00000000 :BAN00028: 28 0.216082 0.296904 2.00000000 :BAN00029: 29 0.222551 0.315629 2.00000000 :BAN00030: 30 0.231443 0.347522 1.95330407 :BAN00031: 31 0.286594 0.366034 1.89440655 :BAN00032: 32 0.286650 0.370071 1.86354296 :BAN00033: 33 0.322251 0.460029 0.17740073 :BAN00034: 34 0.323011 0.484493 0.11134569 :BAN00035: 35 0.403013 0.577931 0.00000000 :BAN00036: 36 0.403047 0.578066 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816275 0.00000000 :BAN00039: 39 0.691225 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2499 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.512891 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638122 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520680947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975589 Ry :2S 001: 2S -59.371651074 Ry :2PP001: 2P* -51.073613309 Ry :2P 001: 2P -50.156211691 Ry :3S 001: 3S -6.039778693 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.429 0.000 0.000 550.429 :1S 002: 1S -860.281527329 Ry :2S 002: 2S -108.413581689 Ry :2PP002: 2P* -96.770178999 Ry :2P 002: 2P -94.082888753 Ry :3S 002: 3S -13.170342081 Ry :3PP002: 3P* -9.259290619 Ry :3P 002: 3P -8.890235501 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982841 0.000000 14883.114344 14889.097185 :RTO002: 2 39.161996 0.000000 34991.579586 35030.741582 :RTO003: 3 13.990137 0.000000 0.000000 13.990137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515592 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511501 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000881 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000401 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000079 :DIS : CHARGE DISTANCE ( 0.0000881 for atom 1 spin 1) 0.0000454 :BIG check (qbig,qrms,qtot) 0.294D-04 0.397D-04 0.454D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000432 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000845 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.430D+01 :INFO : Number of Memory Steps 8 Skipping 282 :INFO : Reduction 0.9911 Expected 0.0115 Next 0.0116 All 0.9949 :INFO : Bounds 0.618D-01 0.200D+00 0.859D+01 0.618D-01 :DIRM : MEMORY 8/8 RESCALE 4.304 RED 0.991 PRED 0.011 NEXT 0.012 :INFO : DMIXM and Projections 0.618D-01 0.116D-01 :DIRP : |BROYD|= 0.292D-05 |PRATT|= 0.476D-04 ANGLE= 56.6 DEGREES :DIRB : |BROYD|= 0.103D-04 |PRATT|= 0.262D-03 ANGLE= 21.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545689 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192683 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305305 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.852 0.000 0.000 -150.852 partial forces :FOR003: 3.ATOM 15.344 0.000 0.000 -15.344 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 -150.852 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.344 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 -150.852000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.344000000 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 = 0.34256E+00 :EFG001: EFG = 0.44382 *10**21 V / m**2 V20 TOT/SRF= 0.38436 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22191 0.00000 0.00000 -0.22191 0.00000 0.00000 0.00000 -0.22191 0.00000 0.00000 -0.22191 0.00000 0.00000 0.00000 0.44382 0.00000 0.00000 0.44382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59299 *10**21 V / m**2 V20 TOT/SRF= -3.97765 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29649 0.00000 0.00000 2.29649 0.00000 0.00000 0.00000 2.29649 0.00000 0.00000 2.29649 0.00000 0.00000 0.00000 -4.59299 0.00000 0.00000 -4.59299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.282 0.000 0.000 -701.282 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.344 0.000 0.000 -15.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401664E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401664E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557107E-02 :DEN : DENSITY INTEGRALS = -5974.765735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37072 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522817 -3.5522817 -3.5443016 -3.5443016 -3.5426010 :EIG00006: -3.5407912 -2.9732051 -2.9728374 -2.1773605 -2.1773079 :EIG00011: -2.1767690 -2.1766141 -2.1759030 -2.1759030 -2.1757712 :EIG00016: -2.1757712 -2.1748035 -2.1747660 -0.4962430 -0.3967142 :EIG00021: -0.0044136 0.0916130 0.1379489 0.1379489 0.1729980 :EIG00026: 0.2340841 0.2340841 0.2736860 0.2927769 0.3475212 :EIG00031: 0.3563300 0.3563300 0.3945672 0.4766713 0.5779306 :EIG00036: 0.5779306 0.6147282 0.7289603 0.7628562 0.8250435 :EIG00041: 0.8250435 0.8257973 0.9272200 1.0980614 1.1368511 :EIG00046: 1.1368511 1.1625352 1.2070620 1.2198538 1.2198538 :EIG00051: 1.3343308 1.3741254 1.5010565 1.5085639 1.5085639 :EIG00056: 1.6338620 1.6338620 1.6412451 1.7081426 1.7081426 :EIG00061: 1.7565501 1.7742017 1.8150003 1.9703911 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178337 2.00000000 :BAN00025: 25 0.140315 0.206709 2.00000000 :BAN00026: 26 0.181376 0.244969 2.00000000 :BAN00027: 27 0.208317 0.250291 2.00000000 :BAN00028: 28 0.216082 0.296904 2.00000000 :BAN00029: 29 0.222551 0.315629 2.00000000 :BAN00030: 30 0.231443 0.347522 1.95330431 :BAN00031: 31 0.286594 0.366034 1.89440543 :BAN00032: 32 0.286650 0.370071 1.86354299 :BAN00033: 33 0.322251 0.460029 0.17740149 :BAN00034: 34 0.323011 0.484493 0.11134578 :BAN00035: 35 0.403013 0.577931 0.00000000 :BAN00036: 36 0.403047 0.578066 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816275 0.00000000 :BAN00039: 39 0.691225 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2499 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.512784 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638117 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520682361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975618 Ry :2S 001: 2S -59.371651124 Ry :2PP001: 2P* -51.073613357 Ry :2P 001: 2P -50.156211739 Ry :3S 001: 3S -6.039778715 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.430 0.000 0.000 550.430 :1S 002: 1S -860.281527374 Ry :2S 002: 2S -108.413581726 Ry :2PP002: 2P* -96.770179038 Ry :2P 002: 2P -94.082888792 Ry :3S 002: 3S -13.170342103 Ry :3PP002: 3P* -9.259290642 Ry :3P 002: 3P -8.890235523 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982841 0.000000 14883.114344 14889.097185 :RTO002: 2 39.161996 0.000000 34991.579580 35030.741576 :RTO003: 3 13.990138 0.000000 0.000000 13.990138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511501 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545689 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192683 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000879 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0000879 for atom 1 spin 1) 0.0000453 :BIG check (qbig,qrms,qtot) 0.293D-04 0.396D-04 0.453D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000431 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000842 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 283 :INFO : Reduction 0.9971 Expected 0.0116 Next 0.0117 All 0.9967 :INFO : Bounds 0.620D-01 0.200D+00 0.855D+01 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 4.285 RED 0.997 PRED 0.012 NEXT 0.012 :INFO : DMIXM and Projections 0.620D-01 0.117D-01 :DIRP : |BROYD|= 0.132D-06 |PRATT|= 0.474D-04 ANGLE= 101.0 DEGREES :DIRB : |BROYD|= 0.468D-06 |PRATT|= 0.262D-03 ANGLE= 132.9 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522554 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.852 0.000 0.000 -150.852 partial forces :FOR003: 3.ATOM 15.344 0.000 0.000 -15.344 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 -150.852 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.344 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 -150.852000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.344000000 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 = 0.34256E+00 :EFG001: EFG = 0.44382 *10**21 V / m**2 V20 TOT/SRF= 0.38436 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22191 0.00000 0.00000 -0.22191 0.00000 0.00000 0.00000 -0.22191 0.00000 0.00000 -0.22191 0.00000 0.00000 0.00000 0.44382 0.00000 0.00000 0.44382 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59299 *10**21 V / m**2 V20 TOT/SRF= -3.97764 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29649 0.00000 0.00000 2.29649 0.00000 0.00000 0.00000 2.29649 0.00000 0.00000 2.29649 0.00000 0.00000 0.00000 -4.59299 0.00000 0.00000 -4.59299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.283 0.000 0.000 -701.283 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.344 0.000 0.000 -15.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557107E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557107E-02 :DEN : DENSITY INTEGRALS = -5974.765735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37072 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522817 -3.5522817 -3.5443016 -3.5443016 -3.5426010 :EIG00006: -3.5407912 -2.9732051 -2.9728374 -2.1773605 -2.1773079 :EIG00011: -2.1767690 -2.1766141 -2.1759030 -2.1759030 -2.1757712 :EIG00016: -2.1757712 -2.1748035 -2.1747660 -0.4962430 -0.3967142 :EIG00021: -0.0044136 0.0916130 0.1379489 0.1379489 0.1729980 :EIG00026: 0.2340841 0.2340841 0.2736860 0.2927769 0.3475212 :EIG00031: 0.3563300 0.3563300 0.3945672 0.4766713 0.5779306 :EIG00036: 0.5779306 0.6147282 0.7289603 0.7628562 0.8250435 :EIG00041: 0.8250435 0.8257973 0.9272200 1.0980614 1.1368511 :EIG00046: 1.1368511 1.1625352 1.2070620 1.2198538 1.2198538 :EIG00051: 1.3343308 1.3741254 1.5010565 1.5085639 1.5085639 :EIG00056: 1.6338620 1.6338620 1.6412451 1.7081426 1.7081426 :EIG00061: 1.7565501 1.7742017 1.8150003 1.9703911 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178337 2.00000000 :BAN00025: 25 0.140315 0.206709 2.00000000 :BAN00026: 26 0.181376 0.244969 2.00000000 :BAN00027: 27 0.208317 0.250291 2.00000000 :BAN00028: 28 0.216082 0.296904 2.00000000 :BAN00029: 29 0.222551 0.315629 2.00000000 :BAN00030: 30 0.231443 0.347522 1.95330430 :BAN00031: 31 0.286594 0.366034 1.89440548 :BAN00032: 32 0.286650 0.370071 1.86354300 :BAN00033: 33 0.322251 0.460029 0.17740145 :BAN00034: 34 0.323011 0.484493 0.11134577 :BAN00035: 35 0.403013 0.577931 0.00000000 :BAN00036: 36 0.403047 0.578066 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816275 0.00000000 :BAN00039: 39 0.691225 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2499 1.2236 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.512787 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.638117 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129517 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520682621 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444975595 Ry :2S 001: 2S -59.371651107 Ry :2PP001: 2P* -51.073613339 Ry :2P 001: 2P -50.156211721 Ry :3S 001: 3S -6.039778718 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.431 0.000 0.000 550.431 :1S 002: 1S -860.281527383 Ry :2S 002: 2S -108.413581733 Ry :2PP002: 2P* -96.770179045 Ry :2P 002: 2P -94.082888799 Ry :3S 002: 3S -13.170342106 Ry :3PP002: 3P* -9.259290645 Ry :3P 002: 3P -8.890235526 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982841 0.000000 14883.114344 14889.097184 :RTO002: 2 39.161996 0.000000 34991.579579 35030.741576 :RTO003: 3 13.990138 0.000000 0.000000 13.990138 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515590 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522461 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511501 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192739 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522554 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000880 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000400 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0000880 for atom 1 spin 1) 0.0000453 :BIG check (qbig,qrms,qtot) 0.293D-04 0.396D-04 0.453D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000431 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000842 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.483D+01 :INFO : Number of Memory Steps 8 Skipping 284 :INFO : Reduction 1.0001 Expected 0.0117 Next 0.2783 All 1.0001 :INFO : Bounds 0.620D-01 0.200D+00 0.359D+00 0.620D-01 :DIRM : MEMORY 8/8 RESCALE 4.827 RED 1.000 PRED 0.012 NEXT 0.278 :INFO : DMIXM and Projections 0.620D-01 0.278D+00 :DIRP : |BROYD|= 0.908D-03 |PRATT|= 0.534D-04 ANGLE= 58.9 DEGREES :DIRB : |BROYD|= 0.299D-02 |PRATT|= 0.263D-03 ANGLE= 22.3 DEGREES MSEC1 MIXING SCHEME WITH 0.062 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522485 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192544 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305306 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.852 0.000 0.000 -150.852 partial forces :FOR003: 3.ATOM 15.344 0.000 0.000 -15.344 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 -150.852 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.344 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 -150.852000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.344000000 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 = 0.34257E+00 :EFG001: EFG = 0.46921 *10**21 V / m**2 V20 TOT/SRF= 0.40635 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23460 0.00000 0.00000 -0.23460 0.00000 0.00000 0.00000 -0.23460 0.00000 0.00000 -0.23460 0.00000 0.00000 0.00000 0.46921 0.00000 0.00000 0.46921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60213 *10**21 V / m**2 V20 TOT/SRF= -3.98556 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30107 0.00000 0.00000 2.30107 0.00000 0.00000 0.00000 2.30107 0.00000 0.00000 2.30107 0.00000 0.00000 0.00000 -4.60213 0.00000 0.00000 -4.60213 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10772 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10772 0.00000 0.00000 -0.10772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.286 0.000 0.000 -701.286 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.313 0.000 0.000 -15.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402327E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402327E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046416E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046416E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558116E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558116E-02 :DEN : DENSITY INTEGRALS = -5974.764758 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60345 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54206 -0.46604 v5,v5c,v5x -1.37066 -0.60345 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522566 -3.5522566 -3.5442766 -3.5442766 -3.5426723 :EIG00006: -3.5408627 -2.9732315 -2.9728639 -2.1773673 -2.1773148 :EIG00011: -2.1767757 -2.1766208 -2.1759072 -2.1759072 -2.1757754 :EIG00016: -2.1757754 -2.1748069 -2.1747694 -0.4962433 -0.3967174 :EIG00021: -0.0044114 0.0916375 0.1379328 0.1379328 0.1730334 :EIG00026: 0.2340737 0.2340737 0.2736542 0.2927390 0.3475585 :EIG00031: 0.3563129 0.3563129 0.3946057 0.4766738 0.5779147 :EIG00036: 0.5779147 0.6147240 0.7289698 0.7628401 0.8250509 :EIG00041: 0.8250509 0.8257827 0.9272124 1.0980606 1.1368487 :EIG00046: 1.1368487 1.1625233 1.2070607 1.2198494 1.2198494 :EIG00051: 1.3343275 1.3741194 1.5010660 1.5085675 1.5085675 :EIG00056: 1.6338611 1.6338611 1.6412378 1.7081413 1.7081413 :EIG00061: 1.7565392 1.7741826 1.8150060 1.9703884 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124257 0.178335 2.00000000 :BAN00025: 25 0.140303 0.206696 2.00000000 :BAN00026: 26 0.181378 0.244957 2.00000000 :BAN00027: 27 0.208321 0.250304 2.00000000 :BAN00028: 28 0.216071 0.296871 2.00000000 :BAN00029: 29 0.222562 0.315602 2.00000000 :BAN00030: 30 0.231451 0.347559 1.95337067 :BAN00031: 31 0.286587 0.366019 1.89410308 :BAN00032: 32 0.286650 0.370056 1.86354637 :BAN00033: 33 0.322224 0.460021 0.17761018 :BAN00034: 34 0.322985 0.484499 0.11136971 :BAN00035: 35 0.403005 0.577915 0.00000000 :BAN00036: 36 0.403039 0.578051 0.00000000 :BAN00037: 37 0.614724 0.793143 0.00000000 :BAN00038: 38 0.626968 0.816276 0.00000000 :BAN00039: 39 0.691212 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153079 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0302 2.1454 4.3358 0.0000 1.3398 1.2496 1.2235 2.4086 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483377 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851862 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.636866 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129512 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521035176 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401522319 = 26.1208143829 sum_i Sigma_oo(i)*n(i)/2= 81.585298005 *n/2= 81.5962998538 :EORB -0.684441136228 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444990561 Ry :2S 001: 2S -59.371670315 Ry :2PP001: 2P* -51.073632219 Ry :2P 001: 2P -50.156230626 Ry :3S 001: 3S -6.039786865 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.473 0.000 0.000 550.473 :1S 002: 1S -860.281536035 Ry :2S 002: 2S -108.413588878 Ry :2PP002: 2P* -96.770186480 Ry :2P 002: 2P -94.082896205 Ry :3S 002: 3S -13.170347283 Ry :3PP002: 3P* -9.259295816 Ry :3P 002: 3P -8.890240671 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982744 0.000000 14883.114296 14889.097040 :RTO002: 2 39.162059 0.000000 34991.577452 35030.739510 :RTO003: 3 13.990282 0.000000 0.000000 13.990282 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515132 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522715 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511488 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192727 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522485 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192544 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000340 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000404 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000375 :DIS : CHARGE DISTANCE ( 0.0000404 for atom 2 spin 1) 0.0000373 :BIG check (qbig,qrms,qtot) 0.135D-04 0.265D-04 0.373D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88481 DISTAN 0.0000395 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000154 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.402D+01 :INFO : Number of Memory Steps 8 Skipping 285 :INFO : Reduction 0.6605 Expected 0.2783 Next 0.9951 All 0.2379 :INFO : Bounds 0.124D+00 0.200D+00 0.100D+00 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.019 RED 0.661 PRED 0.278 NEXT 0.995 :INFO : DMIXM and Projections 0.100D+00 0.995D+00 :DIRP : |BROYD|= 0.454D-04 |PRATT|= 0.660D-04 ANGLE= 28.5 DEGREES :DIRB : |BROYD|= 0.117D-03 |PRATT|= 0.101D-03 ANGLE= 33.7 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546141 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522510 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511857 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305312 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.813 0.000 0.000 -150.813 partial forces :FOR003: 3.ATOM 15.313 0.000 0.000 -15.313 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 -150.813 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.313 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 -150.813000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.313000000 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 = 0.34257E+00 :EFG001: EFG = 0.46882 *10**21 V / m**2 V20 TOT/SRF= 0.40601 -0.01020 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23441 0.00000 0.00000 -0.23441 0.00000 0.00000 0.00000 -0.23441 0.00000 0.00000 -0.23441 0.00000 0.00000 0.00000 0.46882 0.00000 0.00000 0.46882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60272 *10**21 V / m**2 V20 TOT/SRF= -3.98608 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30136 0.00000 0.00000 2.30136 0.00000 0.00000 0.00000 2.30136 0.00000 0.00000 2.30136 0.00000 0.00000 0.00000 -4.60272 0.00000 0.00000 -4.60272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.489 0.000 0.000 -701.489 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402255E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402255E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557980E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557980E-02 :DEN : DENSITY INTEGRALS = -5974.764543 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60346 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54206 -0.46604 v5,v5c,v5x -1.37067 -0.60346 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522583 -3.5522583 -3.5442783 -3.5442783 -3.5426739 :EIG00006: -3.5408643 -2.9732246 -2.9728570 -2.1773704 -2.1773179 :EIG00011: -2.1767788 -2.1766239 -2.1759101 -2.1759101 -2.1757783 :EIG00016: -2.1757783 -2.1748098 -2.1747723 -0.4962457 -0.3967195 :EIG00021: -0.0044117 0.0916351 0.1379304 0.1379304 0.1730309 :EIG00026: 0.2340716 0.2340716 0.2736535 0.2927373 0.3475563 :EIG00031: 0.3563111 0.3563111 0.3946037 0.4766739 0.5779137 :EIG00036: 0.5779137 0.6147231 0.7289678 0.7628399 0.8250512 :EIG00041: 0.8250512 0.8257819 0.9272124 1.0980631 1.1368485 :EIG00046: 1.1368485 1.1625246 1.2070616 1.2198492 1.2198492 :EIG00051: 1.3343274 1.3741180 1.5010654 1.5085678 1.5085678 :EIG00056: 1.6338615 1.6338615 1.6412351 1.7081407 1.7081407 :EIG00061: 1.7565396 1.7741815 1.8150060 1.9703904 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124255 0.178334 2.00000000 :BAN00025: 25 0.140302 0.206695 2.00000000 :BAN00026: 26 0.181376 0.244954 2.00000000 :BAN00027: 27 0.208319 0.250302 2.00000000 :BAN00028: 28 0.216069 0.296869 2.00000000 :BAN00029: 29 0.222560 0.315601 2.00000000 :BAN00030: 30 0.231449 0.347557 1.95336925 :BAN00031: 31 0.286585 0.366017 1.89410739 :BAN00032: 32 0.286648 0.370054 1.86354895 :BAN00033: 33 0.322222 0.460020 0.17760622 :BAN00034: 34 0.322983 0.484498 0.11136819 :BAN00035: 35 0.403004 0.577914 0.00000000 :BAN00036: 36 0.403038 0.578050 0.00000000 :BAN00037: 37 0.614723 0.793143 0.00000000 :BAN00038: 38 0.626969 0.816275 0.00000000 :BAN00039: 39 0.691212 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153128 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3392 1.2493 1.2233 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.473181 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851869 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629657 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619265 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129477 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520948105 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444990220 Ry :2S 001: 2S -59.371670385 Ry :2PP001: 2P* -51.073632213 Ry :2P 001: 2P -50.156230626 Ry :3S 001: 3S -6.039788445 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.589 0.000 0.000 550.589 :1S 002: 1S -860.281539029 Ry :2S 002: 2S -108.413591829 Ry :2PP002: 2P* -96.770189430 Ry :2P 002: 2P -94.082899155 Ry :3S 002: 3S -13.170350298 Ry :3PP002: 3P* -9.259298825 Ry :3P 002: 3P -8.890243679 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982881 0.000000 14883.114288 14889.097169 :RTO002: 2 39.161616 0.000000 34991.577561 35030.739177 :RTO003: 3 13.990228 0.000000 0.000000 13.990228 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514187 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523198 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511552 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192652 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546141 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522510 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511857 :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 = 0.0001154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000302 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000252 :DIS : CHARGE DISTANCE ( 0.0001154 for atom 1 spin 1) 0.0000569 :BIG check (qbig,qrms,qtot) 0.385D-04 0.498D-04 0.569D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88481 DISTAN 0.0000426 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000560 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 286 :INFO : Reduction 2.6883 Expected 0.9951 Next 0.2782 All 2.8637 :INFO : Bounds 0.502D-01 0.200D+00 0.359D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.941 RED 2.688 PRED 0.995 NEXT 0.278 :INFO : DMIXM and Projections 0.502D-01 0.278D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.349D-04 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.732D-03 |PRATT|= 0.143D-03 ANGLE= 24.8 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546011 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522505 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511902 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304378 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.900 0.000 0.000 -150.900 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -150.900 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -150.900000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34256E+00 :EFG001: EFG = 0.46330 *10**21 V / m**2 V20 TOT/SRF= 0.40123 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23165 0.00000 0.00000 -0.23165 0.00000 0.00000 0.00000 -0.23165 0.00000 0.00000 -0.23165 0.00000 0.00000 0.00000 0.46330 0.00000 0.00000 0.46330 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60036 *10**21 V / m**2 V20 TOT/SRF= -3.98403 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30018 0.00000 0.00000 2.30018 0.00000 0.00000 0.00000 2.30018 0.00000 0.00000 2.30018 0.00000 0.00000 0.00000 -4.60036 0.00000 0.00000 -4.60036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.478 0.000 0.000 -701.478 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.317 0.000 0.000 -15.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401898E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401898E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046523E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046523E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557692E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557692E-02 :DEN : DENSITY INTEGRALS = -5974.765133 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54206 -0.46603 v5,v5c,v5x -1.37068 -0.60347 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522602 -3.5522602 -3.5442801 -3.5442801 -3.5426574 :EIG00006: -3.5408478 -2.9732238 -2.9728562 -2.1773662 -2.1773137 :EIG00011: -2.1767747 -2.1766198 -2.1759067 -2.1759067 -2.1757749 :EIG00016: -2.1757749 -2.1748065 -2.1747690 -0.4962448 -0.3967176 :EIG00021: -0.0044119 0.0916312 0.1379350 0.1379350 0.1730255 :EIG00026: 0.2340750 0.2340750 0.2736612 0.2927465 0.3475514 :EIG00031: 0.3563161 0.3563161 0.3945988 0.4766741 0.5779188 :EIG00036: 0.5779188 0.6147247 0.7289673 0.7628438 0.8250497 :EIG00041: 0.8250497 0.8257852 0.9272146 1.0980629 1.1368490 :EIG00046: 1.1368490 1.1625280 1.2070626 1.2198509 1.2198509 :EIG00051: 1.3343292 1.3741200 1.5010635 1.5085674 1.5085674 :EIG00056: 1.6338619 1.6338619 1.6412370 1.7081411 1.7081411 :EIG00061: 1.7565422 1.7741857 1.8150058 1.9703909 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124253 0.178335 2.00000000 :BAN00025: 25 0.140305 0.206699 2.00000000 :BAN00026: 26 0.181377 0.244958 2.00000000 :BAN00027: 27 0.208320 0.250301 2.00000000 :BAN00028: 28 0.216073 0.296878 2.00000000 :BAN00029: 29 0.222558 0.315608 2.00000000 :BAN00030: 30 0.231448 0.347552 1.95335762 :BAN00031: 31 0.286588 0.366021 1.89416207 :BAN00032: 32 0.286650 0.370059 1.86354838 :BAN00033: 33 0.322230 0.460023 0.17756653 :BAN00034: 34 0.322990 0.484498 0.11136540 :BAN00035: 35 0.403008 0.577919 0.00000000 :BAN00036: 36 0.403042 0.578055 0.00000000 :BAN00037: 37 0.614725 0.793145 0.00000000 :BAN00038: 38 0.626971 0.816276 0.00000000 :BAN00039: 39 0.691215 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3392 1.2493 1.2234 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.478822 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851868 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629995 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619268 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520770335 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444976643 Ry :2S 001: 2S -59.371657826 Ry :2PP001: 2P* -51.073619404 Ry :2P 001: 2P -50.156217842 Ry :3S 001: 3S -6.039783677 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.583 0.000 0.000 550.583 :1S 002: 1S -860.281534907 Ry :2S 002: 2S -108.413588077 Ry :2PP002: 2P* -96.770185625 Ry :2P 002: 2P -94.082895354 Ry :3S 002: 3S -13.170346491 Ry :3PP002: 3P* -9.259295028 Ry :3P 002: 3P -8.890239883 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982917 0.000000 14883.114219 14889.097135 :RTO002: 2 39.161558 0.000000 34991.578224 35030.739782 :RTO003: 3 13.990227 0.000000 0.000000 13.990227 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514414 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511543 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546011 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522505 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511902 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000342 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000255 :DIS : CHARGE DISTANCE ( 0.0000796 for atom 1 spin 1) 0.0000464 :BIG check (qbig,qrms,qtot) 0.265D-04 0.369D-04 0.464D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88487 DISTAN 0.0000302 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000388 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 287 :INFO : Reduction 0.7013 Expected 0.2782 Next 0.3866 All 0.6937 :INFO : Bounds 0.724D-01 0.200D+00 0.259D+00 0.724D-01 :DIRM : MEMORY 8/8 RESCALE 3.868 RED 0.701 PRED 0.278 NEXT 0.387 :INFO : DMIXM and Projections 0.724D-01 0.387D+00 :DIRP : |BROYD|= 0.420D-04 |PRATT|= 0.350D-04 ANGLE= 25.4 DEGREES :DIRB : |BROYD|= 0.160D-03 |PRATT|= 0.143D-03 ANGLE= 26.6 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545987 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522514 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511903 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304375 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.895 0.000 0.000 -150.895 partial forces :FOR003: 3.ATOM 15.317 0.000 0.000 -15.317 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 -150.895 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.317 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 -150.895000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.317000000 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 = 0.34256E+00 :EFG001: EFG = 0.46291 *10**21 V / m**2 V20 TOT/SRF= 0.40089 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23145 0.00000 0.00000 -0.23145 0.00000 0.00000 0.00000 -0.23145 0.00000 0.00000 -0.23145 0.00000 0.00000 0.00000 0.46291 0.00000 0.00000 0.46291 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60002 *10**21 V / m**2 V20 TOT/SRF= -3.98374 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30001 0.00000 0.00000 2.30001 0.00000 0.00000 0.00000 2.30001 0.00000 0.00000 2.30001 0.00000 0.00000 0.00000 -4.60002 0.00000 0.00000 -4.60002 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.468 0.000 0.000 -701.468 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401842E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557648E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557648E-02 :DEN : DENSITY INTEGRALS = -5974.765228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54206 -0.46603 v5,v5c,v5x -1.37068 -0.60348 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522588 -3.5522588 -3.5442787 -3.5442787 -3.5426552 :EIG00006: -3.5408455 -2.9732242 -2.9728566 -2.1773661 -2.1773135 :EIG00011: -2.1767745 -2.1766196 -2.1759066 -2.1759066 -2.1757748 :EIG00016: -2.1757748 -2.1748064 -2.1747689 -0.4962445 -0.3967173 :EIG00021: -0.0044119 0.0916316 0.1379361 0.1379361 0.1730263 :EIG00026: 0.2340758 0.2340758 0.2736624 0.2927480 0.3475524 :EIG00031: 0.3563173 0.3563173 0.3945998 0.4766741 0.5779197 :EIG00036: 0.5779197 0.6147249 0.7289680 0.7628443 0.8250496 :EIG00041: 0.8250496 0.8257855 0.9272148 1.0980626 1.1368491 :EIG00046: 1.1368491 1.1625284 1.2070626 1.2198511 1.2198511 :EIG00051: 1.3343295 1.3741203 1.5010633 1.5085673 1.5085673 :EIG00056: 1.6338619 1.6338619 1.6412376 1.7081414 1.7081414 :EIG00061: 1.7565424 1.7741863 1.8150061 1.9703907 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124253 0.178335 2.00000000 :BAN00025: 25 0.140306 0.206700 2.00000000 :BAN00026: 26 0.181377 0.244959 2.00000000 :BAN00027: 27 0.208320 0.250302 2.00000000 :BAN00028: 28 0.216074 0.296879 2.00000000 :BAN00029: 29 0.222559 0.315609 2.00000000 :BAN00030: 30 0.231448 0.347553 1.95335786 :BAN00031: 31 0.286589 0.366023 1.89416284 :BAN00032: 32 0.286651 0.370060 1.86354764 :BAN00033: 33 0.322231 0.460024 0.17756525 :BAN00034: 34 0.322992 0.484498 0.11136642 :BAN00035: 35 0.403009 0.577920 0.00000000 :BAN00036: 36 0.403043 0.578056 0.00000000 :BAN00037: 37 0.614725 0.793145 0.00000000 :BAN00038: 38 0.626972 0.816276 0.00000000 :BAN00039: 39 0.691216 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153106 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3392 1.2493 1.2234 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.479137 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851870 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630050 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520729074 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444974512 Ry :2S 001: 2S -59.371655333 Ry :2PP001: 2P* -51.073616944 Ry :2P 001: 2P -50.156215380 Ry :3S 001: 3S -6.039781925 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.581 0.000 0.000 550.581 :1S 002: 1S -860.281534946 Ry :2S 002: 2S -108.413588097 Ry :2PP002: 2P* -96.770185647 Ry :2P 002: 2P -94.082895376 Ry :3S 002: 3S -13.170346397 Ry :3PP002: 3P* -9.259294933 Ry :3P 002: 3P -8.890239785 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982918 0.000000 14883.114211 14889.097129 :RTO002: 2 39.161554 0.000000 34991.578348 35030.739901 :RTO003: 3 13.990230 0.000000 0.000000 13.990230 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514504 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522986 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511566 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192692 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545987 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522514 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511903 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000696 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000322 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000263 :DIS : CHARGE DISTANCE ( 0.0000696 for atom 1 spin 1) 0.0000427 :BIG check (qbig,qrms,qtot) 0.232D-04 0.331D-04 0.427D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88488 DISTAN 0.0000279 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000350 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.380D+01 :INFO : Number of Memory Steps 8 Skipping 288 :INFO : Reduction 0.9137 Expected 0.3866 Next 0.3232 All 0.9043 :INFO : Bounds 0.801D-01 0.200D+00 0.309D+00 0.801D-01 :DIRM : MEMORY 8/8 RESCALE 3.796 RED 0.914 PRED 0.387 NEXT 0.323 :INFO : DMIXM and Projections 0.801D-01 0.323D+00 :DIRP : |BROYD|= 0.220D-03 |PRATT|= 0.351D-04 ANGLE= 25.5 DEGREES :DIRB : |BROYD|= 0.100D-02 |PRATT|= 0.143D-03 ANGLE= 27.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545895 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522591 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304372 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.887 0.000 0.000 -150.887 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -150.887 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -150.887000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34256E+00 :EFG001: EFG = 0.46159 *10**21 V / m**2 V20 TOT/SRF= 0.39975 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23079 0.00000 0.00000 -0.23079 0.00000 0.00000 0.00000 -0.23079 0.00000 0.00000 -0.23079 0.00000 0.00000 0.00000 0.46159 0.00000 0.00000 0.46159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59878 *10**21 V / m**2 V20 TOT/SRF= -3.98266 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29939 0.00000 0.00000 2.29939 0.00000 0.00000 0.00000 2.29939 0.00000 0.00000 2.29939 0.00000 0.00000 0.00000 -4.59878 0.00000 0.00000 -4.59878 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.519 0.000 0.000 -701.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.332 0.000 0.000 -15.332 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401757E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401757E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046866E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046866E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557421E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557421E-02 :DEN : DENSITY INTEGRALS = -5974.765063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522564 -3.5522564 -3.5442763 -3.5442763 -3.5426489 :EIG00006: -3.5408392 -2.9732178 -2.9728501 -2.1773698 -2.1773173 :EIG00011: -2.1767783 -2.1766234 -2.1759106 -2.1759106 -2.1757788 :EIG00016: -2.1757788 -2.1748105 -2.1747730 -0.4962453 -0.3967183 :EIG00021: -0.0044130 0.0916312 0.1379390 0.1379390 0.1730272 :EIG00026: 0.2340774 0.2340774 0.2736653 0.2927518 0.3475537 :EIG00031: 0.3563205 0.3563205 0.3946011 0.4766731 0.5779213 :EIG00036: 0.5779213 0.6147254 0.7289689 0.7628452 0.8250488 :EIG00041: 0.8250488 0.8257863 0.9272154 1.0980619 1.1368495 :EIG00046: 1.1368495 1.1625305 1.2070617 1.2198514 1.2198514 :EIG00051: 1.3343301 1.3741211 1.5010614 1.5085660 1.5085660 :EIG00056: 1.6338623 1.6338623 1.6412396 1.7081424 1.7081424 :EIG00061: 1.7565428 1.7741894 1.8150065 1.9703901 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124253 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206702 2.00000000 :BAN00026: 26 0.181378 0.244961 2.00000000 :BAN00027: 27 0.208321 0.250304 2.00000000 :BAN00028: 28 0.216076 0.296883 2.00000000 :BAN00029: 29 0.222559 0.315611 2.00000000 :BAN00030: 30 0.231447 0.347554 1.95335717 :BAN00031: 31 0.286592 0.366025 1.89417282 :BAN00032: 32 0.286653 0.370062 1.86354511 :BAN00033: 33 0.322236 0.460026 0.17755612 :BAN00034: 34 0.322997 0.484498 0.11136879 :BAN00035: 35 0.403011 0.577921 0.00000000 :BAN00036: 36 0.403045 0.578057 0.00000000 :BAN00037: 37 0.614725 0.793146 0.00000000 :BAN00038: 38 0.626972 0.816277 0.00000000 :BAN00039: 39 0.691218 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3392 1.2494 1.2234 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4150 0.1352 6.1506 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.480462 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851882 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630271 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520702668 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444981993 Ry :2S 001: 2S -59.371656348 Ry :2PP001: 2P* -51.073618819 Ry :2P 001: 2P -50.156217178 Ry :3S 001: 3S -6.039778063 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.629 0.000 0.000 550.629 :1S 002: 1S -860.281539145 Ry :2S 002: 2S -108.413592064 Ry :2PP002: 2P* -96.770189612 Ry :2P 002: 2P -94.082899339 Ry :3S 002: 3S -13.170350540 Ry :3PP002: 3P* -9.259299051 Ry :3P 002: 3P -8.890243896 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982912 0.000000 14883.114307 14889.097220 :RTO002: 2 39.161604 0.000000 34991.578910 35030.740515 :RTO003: 3 13.990193 0.000000 0.000000 13.990193 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511688 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192711 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545895 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522591 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192628 :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 = 0.0000158 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000178 :DIS : CHARGE DISTANCE ( 0.0000430 for atom 1 spin 1) 0.0000255 :BIG check (qbig,qrms,qtot) 0.143D-04 0.201D-04 0.255D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88492 DISTAN 0.0000167 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000155 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 289 :INFO : Reduction 0.5266 Expected 0.3232 Next 0.5679 All 0.4524 :INFO : Bounds 0.160D+00 0.200D+00 0.176D+00 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 3.660 RED 0.527 PRED 0.323 NEXT 0.568 :INFO : DMIXM and Projections 0.160D+00 0.568D+00 :DIRP : |BROYD|= 0.190D-03 |PRATT|= 0.406D-04 ANGLE= 35.5 DEGREES :DIRB : |BROYD|= 0.792D-03 |PRATT|= 0.129D-03 ANGLE= 42.3 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545807 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511812 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304368 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.890 0.000 0.000 -150.890 partial forces :FOR003: 3.ATOM 15.332 0.000 0.000 -15.332 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 -150.890 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.332 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 -150.890000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.332000000 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 = 0.34255E+00 :EFG001: EFG = 0.46005 *10**21 V / m**2 V20 TOT/SRF= 0.39841 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23002 0.00000 0.00000 -0.23002 0.00000 0.00000 0.00000 -0.23002 0.00000 0.00000 -0.23002 0.00000 0.00000 0.00000 0.46005 0.00000 0.00000 0.46005 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59787 *10**21 V / m**2 V20 TOT/SRF= -3.98187 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29893 0.00000 0.00000 2.29893 0.00000 0.00000 0.00000 2.29893 0.00000 0.00000 2.29893 0.00000 0.00000 0.00000 -4.59787 0.00000 0.00000 -4.59787 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.805 0.000 0.000 -701.805 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.333 0.000 0.000 -15.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401519E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401519E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047092E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047092E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557127E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557127E-02 :DEN : DENSITY INTEGRALS = -5974.765182 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522561 -3.5522561 -3.5442759 -3.5442759 -3.5426462 :EIG00006: -3.5408365 -2.9732100 -2.9728424 -2.1773702 -2.1773176 :EIG00011: -2.1767788 -2.1766239 -2.1759112 -2.1759112 -2.1757794 :EIG00016: -2.1757794 -2.1748111 -2.1747737 -0.4962475 -0.3967193 :EIG00021: -0.0044141 0.0916274 0.1379384 0.1379384 0.1730240 :EIG00026: 0.2340767 0.2340767 0.2736666 0.2927525 0.3475519 :EIG00031: 0.3563209 0.3563209 0.3945998 0.4766736 0.5779233 :EIG00036: 0.5779233 0.6147254 0.7289675 0.7628459 0.8250485 :EIG00041: 0.8250485 0.8257868 0.9272164 1.0980647 1.1368496 :EIG00046: 1.1368496 1.1625337 1.2070633 1.2198525 1.2198525 :EIG00051: 1.3343320 1.3741212 1.5010593 1.5085661 1.5085661 :EIG00056: 1.6338633 1.6338633 1.6412368 1.7081419 1.7081419 :EIG00061: 1.7565443 1.7741901 1.8150074 1.9703924 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206702 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250303 2.00000000 :BAN00028: 28 0.216075 0.296883 2.00000000 :BAN00029: 29 0.222556 0.315612 2.00000000 :BAN00030: 30 0.231445 0.347553 1.95335424 :BAN00031: 31 0.286590 0.366025 1.89418761 :BAN00032: 32 0.286652 0.370062 1.86354810 :BAN00033: 33 0.322237 0.460026 0.17754201 :BAN00034: 34 0.322998 0.484498 0.11136804 :BAN00035: 35 0.403011 0.577923 0.00000000 :BAN00036: 36 0.403046 0.578059 0.00000000 :BAN00037: 37 0.614725 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816277 0.00000000 :BAN00039: 39 0.691220 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3392 1.2494 1.2234 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4150 0.1352 6.1506 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.481263 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851881 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630449 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129481 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520698610 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444977683 Ry :2S 001: 2S -59.371650229 Ry :2PP001: 2P* -51.073612839 Ry :2P 001: 2P -50.156211188 Ry :3S 001: 3S -6.039776464 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.815 0.000 0.000 550.815 :1S 002: 1S -860.281538934 Ry :2S 002: 2S -108.413592000 Ry :2PP002: 2P* -96.770189499 Ry :2P 002: 2P -94.082899230 Ry :3S 002: 3S -13.170351072 Ry :3PP002: 3P* -9.259299584 Ry :3P 002: 3P -8.890244439 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982964 0.000000 14883.114264 14889.097228 :RTO002: 2 39.161629 0.000000 34991.579444 35030.741073 :RTO003: 3 13.990154 0.000000 0.000000 13.990154 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511680 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192658 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545807 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511812 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000149 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000142 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000095 :DIS : CHARGE DISTANCE ( 0.0000149 for atom 1 spin 1) 0.0000129 :BIG check (qbig,qrms,qtot) 0.496D-05 0.925D-05 0.129D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000090 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000093 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 290 :INFO : Reduction 0.5724 Expected 0.5679 Next 0.7714 All 0.5970 :INFO : Bounds 0.268D+00 0.200D+00 0.130D+00 0.130D+00 :DIRM : MEMORY 8/8 RESCALE 3.560 RED 0.572 PRED 0.568 NEXT 0.771 :INFO : DMIXM and Projections 0.130D+00 0.771D+00 :DIRP : |BROYD|= 0.829D-04 |PRATT|= 0.173D-04 ANGLE= 68.2 DEGREES :DIRB : |BROYD|= 0.285D-03 |PRATT|= 0.621D-04 ANGLE= 108.7 DEGREES MSEC1 MIXING SCHEME WITH 0.130 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522654 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511799 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304369 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.990 0.000 0.000 -150.990 partial forces :FOR003: 3.ATOM 15.333 0.000 0.000 -15.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.990 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.990000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.333000000 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 = 0.34255E+00 :EFG001: EFG = 0.45905 *10**21 V / m**2 V20 TOT/SRF= 0.39755 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22953 0.00000 0.00000 -0.22953 0.00000 0.00000 0.00000 -0.22953 0.00000 0.00000 -0.22953 0.00000 0.00000 0.00000 0.45905 0.00000 0.00000 0.45905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59783 *10**21 V / m**2 V20 TOT/SRF= -3.98184 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29892 0.00000 0.00000 2.29892 0.00000 0.00000 0.00000 2.29892 0.00000 0.00000 2.29892 0.00000 0.00000 0.00000 -4.59783 0.00000 0.00000 -4.59783 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.944 0.000 0.000 -701.944 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401305E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401305E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047133E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556954E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556954E-02 :DEN : DENSITY INTEGRALS = -5974.765558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522509 -3.5522509 -3.5442707 -3.5442707 -3.5426408 :EIG00006: -3.5408311 -2.9732077 -2.9728401 -2.1773703 -2.1773177 :EIG00011: -2.1767789 -2.1766240 -2.1759114 -2.1759114 -2.1757796 :EIG00016: -2.1757796 -2.1748113 -2.1747738 -0.4962484 -0.3967197 :EIG00021: -0.0044142 0.0916277 0.1379403 0.1379403 0.1730262 :EIG00026: 0.2340778 0.2340778 0.2736699 0.2927561 0.3475555 :EIG00031: 0.3563236 0.3563236 0.3946040 0.4766744 0.5779257 :EIG00036: 0.5779257 0.6147254 0.7289686 0.7628473 0.8250486 :EIG00041: 0.8250486 0.8257873 0.9272172 1.0980657 1.1368496 :EIG00046: 1.1368496 1.1625358 1.2070644 1.2198532 1.2198532 :EIG00051: 1.3343333 1.3741212 1.5010586 1.5085664 1.5085664 :EIG00056: 1.6338638 1.6338638 1.6412359 1.7081422 1.7081422 :EIG00061: 1.7565454 1.7741905 1.8150089 1.9703934 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124251 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181378 0.244962 2.00000000 :BAN00027: 27 0.208321 0.250306 2.00000000 :BAN00028: 28 0.216078 0.296887 2.00000000 :BAN00029: 29 0.222556 0.315615 2.00000000 :BAN00030: 30 0.231444 0.347556 1.95335628 :BAN00031: 31 0.286593 0.366028 1.89418333 :BAN00032: 32 0.286655 0.370064 1.86354783 :BAN00033: 33 0.322241 0.460029 0.17754101 :BAN00034: 34 0.323002 0.484499 0.11137154 :BAN00035: 35 0.403015 0.577926 0.00000000 :BAN00036: 36 0.403049 0.578061 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816278 0.00000000 :BAN00039: 39 0.691222 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153066 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3391 1.2494 1.2234 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1506 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.481406 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851889 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630531 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129483 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520588158 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964869 Ry :2S 001: 2S -59.371638276 Ry :2PP001: 2P* -51.073600681 Ry :2P 001: 2P -50.156199050 Ry :3S 001: 3S -6.039770703 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.911 0.000 0.000 550.911 :1S 002: 1S -860.281538629 Ry :2S 002: 2S -108.413591799 Ry :2PP002: 2P* -96.770189271 Ry :2P 002: 2P -94.082899004 Ry :3S 002: 3S -13.170351213 Ry :3PP002: 3P* -9.259299730 Ry :3P 002: 3P -8.890244592 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982987 0.000000 14883.114180 14889.097167 :RTO002: 2 39.161652 0.000000 34991.579716 35030.741368 :RTO003: 3 13.990143 0.000000 0.000000 13.990143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514964 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522584 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511758 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192672 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522654 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511799 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000307 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000057 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0000307 for atom 1 spin 1) 0.0000146 :BIG check (qbig,qrms,qtot) 0.102D-04 0.131D-04 0.146D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000086 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000139 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 291 :INFO : Reduction 1.2512 Expected 0.7714 Next 0.2910 All 1.4550 :INFO : Bounds 0.891D-01 0.200D+00 0.344D+00 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 3.537 RED 1.251 PRED 0.771 NEXT 0.291 :INFO : DMIXM and Projections 0.891D-01 0.291D+00 :DIRP : |BROYD|= 0.743D-04 |PRATT|= 0.113D-04 ANGLE= 50.8 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.621D-04 ANGLE= 24.9 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522674 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511763 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192675 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.033 0.000 0.000 -151.033 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -151.033 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -151.033000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34255E+00 :EFG001: EFG = 0.45934 *10**21 V / m**2 V20 TOT/SRF= 0.39780 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22967 0.00000 0.00000 -0.22967 0.00000 0.00000 0.00000 -0.22967 0.00000 0.00000 -0.22967 0.00000 0.00000 0.00000 0.45934 0.00000 0.00000 0.45934 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59893 *10**21 V / m**2 V20 TOT/SRF= -3.98279 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29947 0.00000 0.00000 2.29947 0.00000 0.00000 0.00000 2.29947 0.00000 0.00000 2.29947 0.00000 0.00000 0.00000 -4.59893 0.00000 0.00000 -4.59893 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.042 0.000 0.000 -702.042 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401413E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401413E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047058E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047058E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556984E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556984E-02 :DEN : DENSITY INTEGRALS = -5974.765348 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522527 -3.5522527 -3.5442725 -3.5442725 -3.5426434 :EIG00006: -3.5408337 -2.9732030 -2.9728354 -2.1773722 -2.1773197 :EIG00011: -2.1767809 -2.1766260 -2.1759131 -2.1759131 -2.1757813 :EIG00016: -2.1757813 -2.1748129 -2.1747754 -0.4962499 -0.3967211 :EIG00021: -0.0044142 0.0916266 0.1379384 0.1379384 0.1730248 :EIG00026: 0.2340761 0.2340761 0.2736688 0.2927544 0.3475540 :EIG00031: 0.3563219 0.3563219 0.3946026 0.4766743 0.5779242 :EIG00036: 0.5779242 0.6147245 0.7289670 0.7628467 0.8250488 :EIG00041: 0.8250488 0.8257867 0.9272167 1.0980671 1.1368495 :EIG00046: 1.1368495 1.1625354 1.2070645 1.2198527 1.2198527 :EIG00051: 1.3343327 1.3741201 1.5010585 1.5085666 1.5085666 :EIG00056: 1.6338639 1.6338639 1.6412340 1.7081418 1.7081418 :EIG00061: 1.7565454 1.7741892 1.8150085 1.9703943 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250304 2.00000000 :BAN00028: 28 0.216076 0.296885 2.00000000 :BAN00029: 29 0.222555 0.315613 2.00000000 :BAN00030: 30 0.231443 0.347555 1.95335568 :BAN00031: 31 0.286591 0.366026 1.89418366 :BAN00032: 32 0.286653 0.370063 1.86354905 :BAN00033: 33 0.322239 0.460028 0.17754135 :BAN00034: 34 0.323000 0.484498 0.11137026 :BAN00035: 35 0.403014 0.577924 0.00000000 :BAN00036: 36 0.403048 0.578060 0.00000000 :BAN00037: 37 0.614724 0.793147 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3392 1.2494 1.2234 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4150 0.1352 6.1506 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.481100 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851890 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630410 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129482 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520668485 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9405182259 = 26.1208766188 sum_i Sigma_oo(i)*n(i)/2= 81.5857301567 *n/2= 81.5915976207 :EORB -0.68369612052 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968519 Ry :2S 001: 2S -59.371642060 Ry :2PP001: 2P* -51.073604472 Ry :2P 001: 2P -50.156202840 Ry :3S 001: 3S -6.039772866 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.964 0.000 0.000 550.964 :1S 002: 1S -860.281539532 Ry :2S 002: 2S -108.413592787 Ry :2PP002: 2P* -96.770190230 Ry :2P 002: 2P -94.082899967 Ry :3S 002: 3S -13.170352996 Ry :3PP002: 3P* -9.259301516 Ry :3P 002: 3P -8.890246392 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982986 0.000000 14883.114206 14889.097191 :RTO002: 2 39.161699 0.000000 34991.579488 35030.741188 :RTO003: 3 13.990114 0.000000 0.000000 13.990114 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514846 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522670 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511762 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192640 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522674 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511763 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192675 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000218 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000019 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000030 :DIS : CHARGE DISTANCE ( 0.0000218 for atom 1 spin 1) 0.0000089 :BIG check (qbig,qrms,qtot) 0.727D-05 0.902D-05 0.892D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000065 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000076 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.347D+01 :INFO : Number of Memory Steps 8 Skipping 292 :INFO : Reduction 0.6560 Expected 0.2910 Next 0.4313 All 0.5576 :INFO : Bounds 0.160D+00 0.200D+00 0.232D+00 0.160D+00 :DIRM : MEMORY 8/8 RESCALE 3.470 RED 0.656 PRED 0.291 NEXT 0.431 :INFO : DMIXM and Projections 0.160D+00 0.431D+00 :DIRP : |BROYD|= 0.221D-04 |PRATT|= 0.148D-04 ANGLE= 43.3 DEGREES :DIRB : |BROYD|= 0.107D-03 |PRATT|= 0.620D-04 ANGLE= 24.2 DEGREES MSEC1 MIXING SCHEME WITH 0.160 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511750 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304366 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.078 0.000 0.000 -151.078 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.078 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.078000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45902 *10**21 V / m**2 V20 TOT/SRF= 0.39752 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22951 0.00000 0.00000 -0.22951 0.00000 0.00000 0.00000 -0.22951 0.00000 0.00000 -0.22951 0.00000 0.00000 0.00000 0.45902 0.00000 0.00000 0.45902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59957 *10**21 V / m**2 V20 TOT/SRF= -3.98335 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29979 0.00000 0.00000 2.29979 0.00000 0.00000 0.00000 2.29979 0.00000 0.00000 2.29979 0.00000 0.00000 0.00000 -4.59957 0.00000 0.00000 -4.59957 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.042 0.000 0.000 -702.042 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046990E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046990E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556955E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556955E-02 :DEN : DENSITY INTEGRALS = -5974.765344 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522524 -3.5522524 -3.5442721 -3.5442721 -3.5426434 :EIG00006: -3.5408337 -2.9732025 -2.9728349 -2.1773724 -2.1773199 :EIG00011: -2.1767811 -2.1766262 -2.1759132 -2.1759132 -2.1757814 :EIG00016: -2.1757814 -2.1748130 -2.1747755 -0.4962499 -0.3967212 :EIG00021: -0.0044142 0.0916269 0.1379385 0.1379385 0.1730254 :EIG00026: 0.2340762 0.2340762 0.2736690 0.2927547 0.3475544 :EIG00031: 0.3563220 0.3563220 0.3946031 0.4766743 0.5779241 :EIG00036: 0.5779241 0.6147244 0.7289671 0.7628468 0.8250489 :EIG00041: 0.8250489 0.8257868 0.9272165 1.0980669 1.1368494 :EIG00046: 1.1368494 1.1625354 1.2070645 1.2198526 1.2198526 :EIG00051: 1.3343326 1.3741200 1.5010585 1.5085666 1.5085666 :EIG00056: 1.6338638 1.6338638 1.6412340 1.7081419 1.7081419 :EIG00061: 1.7565454 1.7741892 1.8150086 1.9703941 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250304 2.00000000 :BAN00028: 28 0.216077 0.296885 2.00000000 :BAN00029: 29 0.222555 0.315614 2.00000000 :BAN00030: 30 0.231444 0.347555 1.95335612 :BAN00031: 31 0.286592 0.366026 1.89418186 :BAN00032: 32 0.286653 0.370063 1.86354858 :BAN00033: 33 0.322239 0.460028 0.17754279 :BAN00034: 34 0.323000 0.484498 0.11137066 :BAN00035: 35 0.403014 0.577924 0.00000000 :BAN00036: 36 0.403048 0.578060 0.00000000 :BAN00037: 37 0.614724 0.793147 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153004 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2489 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.471422 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631857 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129465 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520317229 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969296 Ry :2S 001: 2S -59.371642870 Ry :2PP001: 2P* -51.073605296 Ry :2P 001: 2P -50.156203662 Ry :3S 001: 3S -6.039772705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.968 0.000 0.000 550.968 :1S 002: 1S -860.281539114 Ry :2S 002: 2S -108.413592443 Ry :2PP002: 2P* -96.770189866 Ry :2P 002: 2P -94.082899607 Ry :3S 002: 3S -13.170353100 Ry :3PP002: 3P* -9.259301625 Ry :3P 002: 3P -8.890246510 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982999 0.000000 14883.114239 14889.097238 :RTO002: 2 39.162050 0.000000 34991.579481 35030.741531 :RTO003: 3 13.990115 0.000000 0.000000 13.990115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514806 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521960 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511750 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000677 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000571 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000077 :DIS : CHARGE DISTANCE ( 0.0000677 for atom 1 spin 1) 0.0000442 :BIG check (qbig,qrms,qtot) 0.226D-04 0.363D-04 0.442D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000240 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000292 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 293 :INFO : Reduction 3.7682 Expected 0.4313 Next 0.0806 All 3.8184 :INFO : Bounds 0.799D-01 0.200D+00 0.124D+01 0.799D-01 :DIRM : MEMORY 8/8 RESCALE 3.411 RED 3.768 PRED 0.431 NEXT 0.081 :INFO : DMIXM and Projections 0.799D-01 0.806D-01 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.270D-04 ANGLE= 109.6 DEGREES :DIRB : |BROYD|= 0.259D-03 |PRATT|= 0.118D-03 ANGLE= 108.1 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545772 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511738 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301349 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.074 0.000 0.000 -151.074 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.074 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.074000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45961 *10**21 V / m**2 V20 TOT/SRF= 0.39803 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22980 0.00000 0.00000 -0.22980 0.00000 0.00000 0.00000 -0.22980 0.00000 0.00000 -0.22980 0.00000 0.00000 0.00000 0.45961 0.00000 0.00000 0.45961 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59881 *10**21 V / m**2 V20 TOT/SRF= -3.98268 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29940 0.00000 0.00000 2.29940 0.00000 0.00000 0.00000 2.29940 0.00000 0.00000 2.29940 0.00000 0.00000 0.00000 -4.59881 0.00000 0.00000 -4.59881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.994 0.000 0.000 -701.994 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047116E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047116E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556973E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556973E-02 :DEN : DENSITY INTEGRALS = -5974.765223 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522515 -3.5522515 -3.5442712 -3.5442712 -3.5426430 :EIG00006: -3.5408333 -2.9732029 -2.9728353 -2.1773738 -2.1773213 :EIG00011: -2.1767825 -2.1766276 -2.1759147 -2.1759147 -2.1757829 :EIG00016: -2.1757829 -2.1748145 -2.1747770 -0.4962496 -0.3967213 :EIG00021: -0.0044143 0.0916278 0.1379393 0.1379393 0.1730266 :EIG00026: 0.2340766 0.2340766 0.2736689 0.2927549 0.3475555 :EIG00031: 0.3563226 0.3563226 0.3946040 0.4766738 0.5779240 :EIG00036: 0.5779240 0.6147246 0.7289679 0.7628465 0.8250488 :EIG00041: 0.8250488 0.8257867 0.9272165 1.0980661 1.1368496 :EIG00046: 1.1368496 1.1625352 1.2070638 1.2198525 1.2198525 :EIG00051: 1.3343324 1.3741203 1.5010584 1.5085661 1.5085661 :EIG00056: 1.6338638 1.6338638 1.6412354 1.7081423 1.7081423 :EIG00061: 1.7565450 1.7741900 1.8150086 1.9703934 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250305 2.00000000 :BAN00028: 28 0.216077 0.296886 2.00000000 :BAN00029: 29 0.222556 0.315614 2.00000000 :BAN00030: 30 0.231444 0.347556 1.95335734 :BAN00031: 31 0.286593 0.366027 1.89417833 :BAN00032: 32 0.286654 0.370063 1.86354744 :BAN00033: 33 0.322240 0.460028 0.17754513 :BAN00034: 34 0.323001 0.484498 0.11137176 :BAN00035: 35 0.403014 0.577924 0.00000000 :BAN00036: 36 0.403049 0.578060 0.00000000 :BAN00037: 37 0.614725 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816277 0.00000000 :BAN00039: 39 0.691221 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2489 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.471300 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851956 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631909 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619276 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129465 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520326536 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444972889 Ry :2S 001: 2S -59.371644487 Ry :2PP001: 2P* -51.073607189 Ry :2P 001: 2P -50.156205531 Ry :3S 001: 3S -6.039772020 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.941 0.000 0.000 550.941 :1S 002: 1S -860.281541516 Ry :2S 002: 2S -108.413594602 Ry :2PP002: 2P* -96.770192063 Ry :2P 002: 2P -94.082901798 Ry :3S 002: 3S -13.170354684 Ry :3PP002: 3P* -9.259303193 Ry :3P 002: 3P -8.890248064 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982989 0.000000 14883.114257 14889.097246 :RTO002: 2 39.162057 0.000000 34991.579563 35030.741620 :RTO003: 3 13.990118 0.000000 0.000000 13.990118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514857 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512422 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545772 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511738 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000606 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000080 :DIS : CHARGE DISTANCE ( 0.0000728 for atom 1 spin 1) 0.0000471 :BIG check (qbig,qrms,qtot) 0.243D-04 0.388D-04 0.471D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000257 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000317 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 294 :INFO : Reduction 1.0782 Expected 0.0806 Next 0.0599 All 1.0824 :INFO : Bounds 0.738D-01 0.200D+00 0.167D+01 0.738D-01 :DIRM : MEMORY 8/8 RESCALE 3.784 RED 1.078 PRED 0.081 NEXT 0.060 :INFO : DMIXM and Projections 0.738D-01 0.599D-01 :DIRP : |BROYD|= 0.101D-03 |PRATT|= 0.298D-04 ANGLE= 54.2 DEGREES :DIRB : |BROYD|= 0.484D-03 |PRATT|= 0.119D-03 ANGLE= 56.7 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545776 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511776 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192647 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301348 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.053 0.000 0.000 -151.053 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.053 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34255E+00 :EFG001: EFG = 0.45820 *10**21 V / m**2 V20 TOT/SRF= 0.39681 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22910 0.00000 0.00000 -0.22910 0.00000 0.00000 0.00000 -0.22910 0.00000 0.00000 -0.22910 0.00000 0.00000 0.00000 0.45820 0.00000 0.00000 0.45820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60059 *10**21 V / m**2 V20 TOT/SRF= -3.98423 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30030 0.00000 0.00000 2.30030 0.00000 0.00000 0.00000 2.30030 0.00000 0.00000 2.30030 0.00000 0.00000 0.00000 -4.60059 0.00000 0.00000 -4.60059 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.016 0.000 0.000 -702.016 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401270E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401270E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046797E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046797E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556918E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556918E-02 :DEN : DENSITY INTEGRALS = -5974.765452 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522538 -3.5522538 -3.5442736 -3.5442736 -3.5426447 :EIG00006: -3.5408350 -2.9732039 -2.9728363 -2.1773699 -2.1773173 :EIG00011: -2.1767786 -2.1766237 -2.1759104 -2.1759104 -2.1757786 :EIG00016: -2.1757786 -2.1748102 -2.1747727 -0.4962491 -0.3967203 :EIG00021: -0.0044140 0.0916264 0.1379381 0.1379381 0.1730245 :EIG00026: 0.2340762 0.2340762 0.2736685 0.2927541 0.3475531 :EIG00031: 0.3563212 0.3563212 0.3946020 0.4766747 0.5779240 :EIG00036: 0.5779240 0.6147247 0.7289666 0.7628469 0.8250489 :EIG00041: 0.8250489 0.8257872 0.9272165 1.0980667 1.1368494 :EIG00046: 1.1368494 1.1625355 1.2070650 1.2198528 1.2198528 :EIG00051: 1.3343328 1.3741204 1.5010584 1.5085669 1.5085669 :EIG00056: 1.6338637 1.6338637 1.6412337 1.7081415 1.7081415 :EIG00061: 1.7565457 1.7741891 1.8150084 1.9703941 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206703 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250303 2.00000000 :BAN00028: 28 0.216076 0.296885 2.00000000 :BAN00029: 29 0.222554 0.315613 2.00000000 :BAN00030: 30 0.231444 0.347554 1.95335482 :BAN00031: 31 0.286591 0.366025 1.89418550 :BAN00032: 32 0.286652 0.370062 1.86354904 :BAN00033: 33 0.322238 0.460027 0.17754137 :BAN00034: 34 0.322999 0.484498 0.11136926 :BAN00035: 35 0.403013 0.577924 0.00000000 :BAN00036: 36 0.403048 0.578060 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153014 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.471409 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851946 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631818 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129465 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520293395 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444969895 Ry :2S 001: 2S -59.371644465 Ry :2PP001: 2P* -51.073606773 Ry :2P 001: 2P -50.156205150 Ry :3S 001: 3S -6.039774209 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.957 0.000 0.000 550.957 :1S 002: 1S -860.281535448 Ry :2S 002: 2S -108.413589050 Ry :2PP002: 2P* -96.770186431 Ry :2P 002: 2P -94.082896177 Ry :3S 002: 3S -13.170350294 Ry :3PP002: 3P* -9.259298837 Ry :3P 002: 3P -8.890243738 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983001 0.000000 14883.114284 14889.097285 :RTO002: 2 39.162015 0.000000 34991.579470 35030.741485 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514733 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522062 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512325 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192742 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545776 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511776 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192647 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000686 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000502 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0000686 for atom 1 spin 1) 0.0000426 :BIG check (qbig,qrms,qtot) 0.229D-04 0.349D-04 0.426D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000216 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000270 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 295 :INFO : Reduction 0.8468 Expected 0.0599 Next 0.0516 All 0.8522 :INFO : Bounds 0.866D-01 0.200D+00 0.194D+01 0.866D-01 :DIRM : MEMORY 8/8 RESCALE 3.773 RED 0.847 PRED 0.060 NEXT 0.052 :INFO : DMIXM and Projections 0.866D-01 0.516D-01 :DIRP : |BROYD|= 0.450D-04 |PRATT|= 0.293D-04 ANGLE= 42.5 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.119D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545752 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522689 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511798 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192638 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301352 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.059 0.000 0.000 -151.059 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34255E+00 :EFG001: EFG = 0.45707 *10**21 V / m**2 V20 TOT/SRF= 0.39584 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22854 0.00000 0.00000 -0.22854 0.00000 0.00000 0.00000 -0.22854 0.00000 0.00000 -0.22854 0.00000 0.00000 0.00000 0.45707 0.00000 0.00000 0.45707 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60114 *10**21 V / m**2 V20 TOT/SRF= -3.98470 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30057 0.00000 0.00000 2.30057 0.00000 0.00000 0.00000 2.30057 0.00000 0.00000 2.30057 0.00000 0.00000 0.00000 -4.60114 0.00000 0.00000 -4.60114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.002 0.000 0.000 -702.002 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.327 0.000 0.000 -15.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401140E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401140E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046659E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046659E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556836E-02 :DEN : DENSITY INTEGRALS = -5974.765588 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522543 -3.5522543 -3.5442741 -3.5442741 -3.5426439 :EIG00006: -3.5408342 -2.9732045 -2.9728368 -2.1773680 -2.1773154 :EIG00011: -2.1767767 -2.1766218 -2.1759085 -2.1759085 -2.1757767 :EIG00016: -2.1757767 -2.1748081 -2.1747707 -0.4962486 -0.3967195 :EIG00021: -0.0044140 0.0916258 0.1379384 0.1379384 0.1730239 :EIG00026: 0.2340766 0.2340766 0.2736691 0.2927547 0.3475522 :EIG00031: 0.3563214 0.3563214 0.3946015 0.4766751 0.5779247 :EIG00036: 0.5779247 0.6147251 0.7289664 0.7628473 0.8250489 :EIG00041: 0.8250489 0.8257878 0.9272167 1.0980666 1.1368494 :EIG00046: 1.1368494 1.1625362 1.2070656 1.2198531 1.2198531 :EIG00051: 1.3343333 1.3741209 1.5010580 1.5085671 1.5085671 :EIG00056: 1.6338638 1.6338638 1.6412336 1.7081414 1.7081414 :EIG00061: 1.7565462 1.7741895 1.8150085 1.9703942 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250303 2.00000000 :BAN00028: 28 0.216076 0.296885 2.00000000 :BAN00029: 29 0.222554 0.315614 2.00000000 :BAN00030: 30 0.231443 0.347553 1.95335337 :BAN00031: 31 0.286591 0.366026 1.89419164 :BAN00032: 32 0.286652 0.370062 1.86354912 :BAN00033: 33 0.322238 0.460028 0.17753732 :BAN00034: 34 0.322999 0.484499 0.11136855 :BAN00035: 35 0.403014 0.577925 0.00000000 :BAN00036: 36 0.403048 0.578061 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153018 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.471801 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631838 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520252742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968762 Ry :2S 001: 2S -59.371643665 Ry :2PP001: 2P* -51.073605920 Ry :2P 001: 2P -50.156204302 Ry :3S 001: 3S -6.039774215 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.955 0.000 0.000 550.955 :1S 002: 1S -860.281533108 Ry :2S 002: 2S -108.413586862 Ry :2PP002: 2P* -96.770184223 Ry :2P 002: 2P -94.082893971 Ry :3S 002: 3S -13.170348269 Ry :3PP002: 3P* -9.259296823 Ry :3P 002: 3P -8.890241730 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983008 0.000000 14883.114311 14889.097320 :RTO002: 2 39.161987 0.000000 34991.579592 35030.741579 :RTO003: 3 13.990125 0.000000 0.000000 13.990125 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514729 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522099 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512289 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192743 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545752 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522689 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511798 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192638 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000659 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000097 :DIS : CHARGE DISTANCE ( 0.0000659 for atom 1 spin 1) 0.0000404 :BIG check (qbig,qrms,qtot) 0.220D-04 0.330D-04 0.404D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000193 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000245 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.377D+01 :INFO : Number of Memory Steps 8 Skipping 296 :INFO : Reduction 0.8997 Expected 0.0516 Next 0.0455 All 0.9074 :INFO : Bounds 0.955D-01 0.200D+00 0.220D+01 0.955D-01 :DIRM : MEMORY 8/8 RESCALE 3.772 RED 0.900 PRED 0.052 NEXT 0.046 :INFO : DMIXM and Projections 0.955D-01 0.455D-01 :DIRP : |BROYD|= 0.236D-04 |PRATT|= 0.287D-04 ANGLE= 27.3 DEGREES :DIRB : |BROYD|= 0.802D-04 |PRATT|= 0.119D-03 ANGLE= 18.8 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545742 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522677 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511812 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192639 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.047 0.000 0.000 -151.047 partial forces :FOR003: 3.ATOM 15.327 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.047 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.047000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.327000000 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 = 0.34255E+00 :EFG001: EFG = 0.45651 *10**21 V / m**2 V20 TOT/SRF= 0.39535 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22826 0.00000 0.00000 -0.22826 0.00000 0.00000 0.00000 -0.22826 0.00000 0.00000 -0.22826 0.00000 0.00000 0.00000 0.45651 0.00000 0.00000 0.45651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60131 *10**21 V / m**2 V20 TOT/SRF= -3.98485 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30066 0.00000 0.00000 2.30066 0.00000 0.00000 0.00000 2.30066 0.00000 0.00000 2.30066 0.00000 0.00000 0.00000 -4.60131 0.00000 0.00000 -4.60131 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.991 0.000 0.000 -701.991 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.327 0.000 0.000 -15.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401110E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401110E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046560E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046560E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556805E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556805E-02 :DEN : DENSITY INTEGRALS = -5974.765613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522549 -3.5522549 -3.5442747 -3.5442747 -3.5426432 :EIG00006: -3.5408335 -2.9732041 -2.9728365 -2.1773676 -2.1773151 :EIG00011: -2.1767763 -2.1766214 -2.1759081 -2.1759081 -2.1757763 :EIG00016: -2.1757763 -2.1748078 -2.1747703 -0.4962486 -0.3967193 :EIG00021: -0.0044139 0.0916251 0.1379384 0.1379384 0.1730230 :EIG00026: 0.2340767 0.2340767 0.2736694 0.2927550 0.3475512 :EIG00031: 0.3563214 0.3563214 0.3946008 0.4766752 0.5779251 :EIG00036: 0.5779251 0.6147252 0.7289660 0.7628476 0.8250489 :EIG00041: 0.8250489 0.8257880 0.9272169 1.0980669 1.1368495 :EIG00046: 1.1368495 1.1625366 1.2070659 1.2198533 1.2198533 :EIG00051: 1.3343335 1.3741210 1.5010579 1.5085673 1.5085673 :EIG00056: 1.6338639 1.6338639 1.6412333 1.7081413 1.7081413 :EIG00061: 1.7565465 1.7741895 1.8150086 1.9703945 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208320 0.250303 2.00000000 :BAN00028: 28 0.216076 0.296885 2.00000000 :BAN00029: 29 0.222553 0.315614 2.00000000 :BAN00030: 30 0.231443 0.347552 1.95335207 :BAN00031: 31 0.286591 0.366026 1.89419726 :BAN00032: 32 0.286652 0.370062 1.86354931 :BAN00033: 33 0.322238 0.460028 0.17753353 :BAN00034: 34 0.322999 0.484499 0.11136782 :BAN00035: 35 0.403014 0.577925 0.00000000 :BAN00036: 36 0.403048 0.578061 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816276 0.00000000 :BAN00039: 39 0.691221 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153021 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472208 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851941 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631850 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619274 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520249303 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967725 Ry :2S 001: 2S -59.371642770 Ry :2PP001: 2P* -51.073604990 Ry :2P 001: 2P -50.156203375 Ry :3S 001: 3S -6.039774330 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.946 0.000 0.000 550.946 :1S 002: 1S -860.281533299 Ry :2S 002: 2S -108.413586999 Ry :2PP002: 2P* -96.770184380 Ry :2P 002: 2P -94.082894125 Ry :3S 002: 3S -13.170347904 Ry :3PP002: 3P* -9.259296454 Ry :3P 002: 3P -8.890241352 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983015 0.000000 14883.114307 14889.097322 :RTO002: 2 39.161978 0.000000 34991.579647 35030.741625 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514714 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522130 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512271 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192738 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545742 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522677 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511812 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192639 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000615 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000090 :DIS : CHARGE DISTANCE ( 0.0000615 for atom 1 spin 1) 0.0000376 :BIG check (qbig,qrms,qtot) 0.205D-04 0.307D-04 0.376D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000177 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000226 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.378D+01 :INFO : Number of Memory Steps 8 Skipping 297 :INFO : Reduction 0.9204 Expected 0.0455 Next 0.0371 All 0.9221 :INFO : Bounds 0.104D+00 0.200D+00 0.270D+01 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 3.775 RED 0.920 PRED 0.046 NEXT 0.037 :INFO : DMIXM and Projections 0.104D+00 0.371D-01 :DIRP : |BROYD|= 0.330D-04 |PRATT|= 0.286D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.119D-03 ANGLE= 17.3 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545730 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522655 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511834 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301353 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.045 0.000 0.000 -151.045 partial forces :FOR003: 3.ATOM 15.327 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.045 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.045000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.327000000 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 = 0.34255E+00 :EFG001: EFG = 0.45594 *10**21 V / m**2 V20 TOT/SRF= 0.39486 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22797 0.00000 0.00000 -0.22797 0.00000 0.00000 0.00000 -0.22797 0.00000 0.00000 -0.22797 0.00000 0.00000 0.00000 0.45594 0.00000 0.00000 0.45594 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60150 *10**21 V / m**2 V20 TOT/SRF= -3.98502 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30075 0.00000 0.00000 2.30075 0.00000 0.00000 0.00000 2.30075 0.00000 0.00000 2.30075 0.00000 0.00000 0.00000 -4.60150 0.00000 0.00000 -4.60150 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.986 0.000 0.000 -701.986 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401102E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401102E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046410E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046410E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556775E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556775E-02 :DEN : DENSITY INTEGRALS = -5974.765635 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522558 -3.5522558 -3.5442755 -3.5442755 -3.5426423 :EIG00006: -3.5408326 -2.9732031 -2.9728355 -2.1773674 -2.1773148 :EIG00011: -2.1767760 -2.1766211 -2.1759078 -2.1759078 -2.1757760 :EIG00016: -2.1757760 -2.1748075 -2.1747700 -0.4962487 -0.3967191 :EIG00021: -0.0044139 0.0916240 0.1379381 0.1379381 0.1730218 :EIG00026: 0.2340765 0.2340765 0.2736698 0.2927552 0.3475498 :EIG00031: 0.3563213 0.3563213 0.3945997 0.4766755 0.5779255 :EIG00036: 0.5779255 0.6147252 0.7289653 0.7628480 0.8250489 :EIG00041: 0.8250489 0.8257881 0.9272172 1.0980677 1.1368495 :EIG00046: 1.1368495 1.1625372 1.2070665 1.2198536 1.2198536 :EIG00051: 1.3343339 1.3741209 1.5010576 1.5085676 1.5085676 :EIG00056: 1.6338641 1.6338641 1.6412326 1.7081410 1.7081410 :EIG00061: 1.7565469 1.7741894 1.8150087 1.9703952 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208319 0.250302 2.00000000 :BAN00028: 28 0.216076 0.296885 2.00000000 :BAN00029: 29 0.222552 0.315614 2.00000000 :BAN00030: 30 0.231443 0.347551 1.95335030 :BAN00031: 31 0.286590 0.366025 1.89420498 :BAN00032: 32 0.286651 0.370062 1.86354977 :BAN00033: 33 0.322238 0.460028 0.17752821 :BAN00034: 34 0.322999 0.484499 0.11136674 :BAN00035: 35 0.403014 0.577925 0.00000000 :BAN00036: 36 0.403048 0.578061 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816276 0.00000000 :BAN00039: 39 0.691222 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153026 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472740 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851938 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631861 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520252674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444966073 Ry :2S 001: 2S -59.371641209 Ry :2PP001: 2P* -51.073603387 Ry :2P 001: 2P -50.156201776 Ry :3S 001: 3S -6.039774517 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.937 0.000 0.000 550.937 :1S 002: 1S -860.281533914 Ry :2S 002: 2S -108.413587543 Ry :2PP002: 2P* -96.770184953 Ry :2P 002: 2P -94.082894694 Ry :3S 002: 3S -13.170347677 Ry :3PP002: 3P* -9.259296219 Ry :3P 002: 3P -8.890241101 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983028 0.000000 14883.114283 14889.097311 :RTO002: 2 39.161970 0.000000 34991.579699 35030.741670 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514686 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522181 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512246 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192725 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545730 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522655 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511834 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000375 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000073 :DIS : CHARGE DISTANCE ( 0.0000532 for atom 1 spin 1) 0.0000327 :BIG check (qbig,qrms,qtot) 0.177D-04 0.267D-04 0.327D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000154 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000197 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 298 :INFO : Reduction 0.8694 Expected 0.0371 Next 0.0447 All 0.8699 :INFO : Bounds 0.119D+00 0.200D+00 0.224D+01 0.119D+00 :DIRM : MEMORY 8/8 RESCALE 3.853 RED 0.869 PRED 0.037 NEXT 0.045 :INFO : DMIXM and Projections 0.119D+00 0.447D-01 :DIRP : |BROYD|= 0.170D-04 |PRATT|= 0.292D-04 ANGLE= 20.9 DEGREES :DIRB : |BROYD|= 0.647D-04 |PRATT|= 0.119D-03 ANGLE= 18.7 DEGREES MSEC1 MIXING SCHEME WITH 0.119 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545719 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522645 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511846 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192649 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.049 0.000 0.000 -151.049 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.049 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.049000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34255E+00 :EFG001: EFG = 0.45571 *10**21 V / m**2 V20 TOT/SRF= 0.39466 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22786 0.00000 0.00000 -0.22786 0.00000 0.00000 0.00000 -0.22786 0.00000 0.00000 -0.22786 0.00000 0.00000 0.00000 0.45571 0.00000 0.00000 0.45571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60161 *10**21 V / m**2 V20 TOT/SRF= -3.98511 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30081 0.00000 0.00000 2.30081 0.00000 0.00000 0.00000 2.30081 0.00000 0.00000 2.30081 0.00000 0.00000 0.00000 -4.60161 0.00000 0.00000 -4.60161 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.997 0.000 0.000 -701.997 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401098E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401098E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556762E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556762E-02 :DEN : DENSITY INTEGRALS = -5974.765694 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522559 -3.5522559 -3.5442757 -3.5442757 -3.5426418 :EIG00006: -3.5408321 -2.9732026 -2.9728349 -2.1773669 -2.1773143 :EIG00011: -2.1767755 -2.1766206 -2.1759073 -2.1759073 -2.1757755 :EIG00016: -2.1757755 -2.1748070 -2.1747695 -0.4962489 -0.3967190 :EIG00021: -0.0044138 0.0916234 0.1379380 0.1379380 0.1730212 :EIG00026: 0.2340765 0.2340765 0.2736701 0.2927553 0.3475493 :EIG00031: 0.3563212 0.3563212 0.3945995 0.4766757 0.5779258 :EIG00036: 0.5779258 0.6147253 0.7289650 0.7628482 0.8250490 :EIG00041: 0.8250490 0.8257882 0.9272174 1.0980681 1.1368494 :EIG00046: 1.1368494 1.1625376 1.2070669 1.2198538 1.2198538 :EIG00051: 1.3343341 1.3741209 1.5010575 1.5085678 1.5085678 :EIG00056: 1.6338642 1.6338642 1.6412321 1.7081409 1.7081409 :EIG00061: 1.7565472 1.7741893 1.8150089 1.9703957 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181377 0.244960 2.00000000 :BAN00027: 27 0.208319 0.250301 2.00000000 :BAN00028: 28 0.216075 0.296885 2.00000000 :BAN00029: 29 0.222552 0.315614 2.00000000 :BAN00030: 30 0.231442 0.347550 1.95334958 :BAN00031: 31 0.286590 0.366025 1.89420817 :BAN00032: 32 0.286651 0.370062 1.86355008 :BAN00033: 33 0.322238 0.460028 0.17752580 :BAN00034: 34 0.322999 0.484499 0.11136636 :BAN00035: 35 0.403014 0.577926 0.00000000 :BAN00036: 36 0.403048 0.578062 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816276 0.00000000 :BAN00039: 39 0.691222 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153028 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472953 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851937 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631870 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520242279 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964585 Ry :2S 001: 2S -59.371639841 Ry :2PP001: 2P* -51.073601983 Ry :2P 001: 2P -50.156200376 Ry :3S 001: 3S -6.039774369 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.941 0.000 0.000 550.941 :1S 002: 1S -860.281533303 Ry :2S 002: 2S -108.413587021 Ry :2PP002: 2P* -96.770184421 Ry :2P 002: 2P -94.082894163 Ry :3S 002: 3S -13.170347139 Ry :3PP002: 3P* -9.259295682 Ry :3P 002: 3P -8.890240563 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983036 0.000000 14883.114260 14889.097296 :RTO002: 2 39.161965 0.000000 34991.579714 35030.741679 :RTO003: 3 13.990116 0.000000 0.000000 13.990116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522202 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512233 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192719 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545719 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522645 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511846 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192649 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000478 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000352 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000064 :DIS : CHARGE DISTANCE ( 0.0000478 for atom 1 spin 1) 0.0000298 :BIG check (qbig,qrms,qtot) 0.159D-04 0.244D-04 0.298D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000142 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000181 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 299 :INFO : Reduction 0.9208 Expected 0.0447 Next 0.0473 All 0.9198 :INFO : Bounds 0.129D+00 0.200D+00 0.211D+01 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 3.903 RED 0.921 PRED 0.045 NEXT 0.047 :INFO : DMIXM and Projections 0.129D+00 0.473D-01 :DIRP : |BROYD|= 0.134D-04 |PRATT|= 0.296D-04 ANGLE= 18.1 DEGREES :DIRB : |BROYD|= 0.500D-04 |PRATT|= 0.119D-03 ANGLE= 17.2 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545710 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511857 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.056 0.000 0.000 -151.056 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -151.056 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -151.056000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34255E+00 :EFG001: EFG = 0.45557 *10**21 V / m**2 V20 TOT/SRF= 0.39453 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22778 0.00000 0.00000 -0.22778 0.00000 0.00000 0.00000 -0.22778 0.00000 0.00000 -0.22778 0.00000 0.00000 0.00000 0.45557 0.00000 0.00000 0.45557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60168 *10**21 V / m**2 V20 TOT/SRF= -3.98517 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30084 0.00000 0.00000 2.30084 0.00000 0.00000 0.00000 2.30084 0.00000 0.00000 2.30084 0.00000 0.00000 0.00000 -4.60168 0.00000 0.00000 -4.60168 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.998 0.000 0.000 -701.998 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.324 0.000 0.000 -15.324 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401108E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401108E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046282E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046282E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556761E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556761E-02 :DEN : DENSITY INTEGRALS = -5974.765744 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522561 -3.5522561 -3.5442759 -3.5442759 -3.5426413 :EIG00006: -3.5408317 -2.9732023 -2.9728347 -2.1773663 -2.1773138 :EIG00011: -2.1767749 -2.1766200 -2.1759067 -2.1759067 -2.1757749 :EIG00016: -2.1757749 -2.1748064 -2.1747689 -0.4962489 -0.3967189 :EIG00021: -0.0044138 0.0916230 0.1379380 0.1379380 0.1730208 :EIG00026: 0.2340765 0.2340765 0.2736703 0.2927554 0.3475489 :EIG00031: 0.3563213 0.3563213 0.3945992 0.4766759 0.5779260 :EIG00036: 0.5779260 0.6147253 0.7289648 0.7628484 0.8250490 :EIG00041: 0.8250490 0.8257883 0.9272175 1.0980684 1.1368494 :EIG00046: 1.1368494 1.1625378 1.2070671 1.2198539 1.2198539 :EIG00051: 1.3343343 1.3741209 1.5010575 1.5085680 1.5085680 :EIG00056: 1.6338642 1.6338642 1.6412318 1.7081408 1.7081408 :EIG00061: 1.7565474 1.7741893 1.8150089 1.9703959 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178335 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208319 0.250301 2.00000000 :BAN00028: 28 0.216075 0.296885 2.00000000 :BAN00029: 29 0.222552 0.315614 2.00000000 :BAN00030: 30 0.231442 0.347550 1.95334896 :BAN00031: 31 0.286590 0.366025 1.89421095 :BAN00032: 32 0.286651 0.370062 1.86355024 :BAN00033: 33 0.322238 0.460028 0.17752385 :BAN00034: 34 0.322999 0.484499 0.11136600 :BAN00035: 35 0.403014 0.577926 0.00000000 :BAN00036: 36 0.403048 0.578062 0.00000000 :BAN00037: 37 0.614725 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816276 0.00000000 :BAN00039: 39 0.691222 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153030 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.473149 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631876 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520231228 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444963885 Ry :2S 001: 2S -59.371639129 Ry :2PP001: 2P* -51.073601260 Ry :2P 001: 2P -50.156199655 Ry :3S 001: 3S -6.039774324 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.939 0.000 0.000 550.939 :1S 002: 1S -860.281532489 Ry :2S 002: 2S -108.413586318 Ry :2PP002: 2P* -96.770183702 Ry :2P 002: 2P -94.082893446 Ry :3S 002: 3S -13.170346538 Ry :3PP002: 3P* -9.259295083 Ry :3P 002: 3P -8.890239966 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983042 0.000000 14883.114245 14889.097287 :RTO002: 2 39.161958 0.000000 34991.579713 35030.741671 :RTO003: 3 13.990115 0.000000 0.000000 13.990115 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514677 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522220 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512222 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192715 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545710 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511857 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192651 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000332 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000059 :DIS : CHARGE DISTANCE ( 0.0000443 for atom 1 spin 1) 0.0000278 :BIG check (qbig,qrms,qtot) 0.148D-04 0.227D-04 0.278D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000132 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000169 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 300 :INFO : Reduction 0.9334 Expected 0.0473 Next 0.0254 All 0.9335 :INFO : Bounds 0.139D+00 0.200D+00 0.393D+01 0.139D+00 :DIRM : MEMORY 8/8 RESCALE 3.860 RED 0.933 PRED 0.047 NEXT 0.025 :INFO : DMIXM and Projections 0.139D+00 0.254D-01 :DIRP : |BROYD|= 0.823D-04 |PRATT|= 0.293D-04 ANGLE= 19.6 DEGREES :DIRB : |BROYD|= 0.301D-03 |PRATT|= 0.119D-03 ANGLE= 16.0 DEGREES MSEC1 MIXING SCHEME WITH 0.139 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522579 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511933 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301355 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.059 0.000 0.000 -151.059 partial forces :FOR003: 3.ATOM 15.324 0.000 0.000 -15.324 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 -151.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.324 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 -151.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.324000000 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 = 0.34254E+00 :EFG001: EFG = 0.45471 *10**21 V / m**2 V20 TOT/SRF= 0.39379 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22735 0.00000 0.00000 -0.22735 0.00000 0.00000 0.00000 -0.22735 0.00000 0.00000 -0.22735 0.00000 0.00000 0.00000 0.45471 0.00000 0.00000 0.45471 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60201 *10**21 V / m**2 V20 TOT/SRF= -3.98546 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30101 0.00000 0.00000 2.30101 0.00000 0.00000 0.00000 2.30101 0.00000 0.00000 2.30101 0.00000 0.00000 0.00000 -4.60201 0.00000 0.00000 -4.60201 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.969 0.000 0.000 -701.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.322 0.000 0.000 -15.322 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401196E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401196E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045930E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045930E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556788E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556788E-02 :DEN : DENSITY INTEGRALS = -5974.766012 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522584 -3.5522584 -3.5442781 -3.5442781 -3.5426391 :EIG00006: -3.5408294 -2.9732015 -2.9728339 -2.1773624 -2.1773099 :EIG00011: -2.1767710 -2.1766161 -2.1759028 -2.1759028 -2.1757710 :EIG00016: -2.1757710 -2.1748025 -2.1747650 -0.4962485 -0.3967178 :EIG00021: -0.0044135 0.0916206 0.1379377 0.1379377 0.1730179 :EIG00026: 0.2340767 0.2340767 0.2736713 0.2927560 0.3475455 :EIG00031: 0.3563211 0.3563211 0.3945967 0.4766768 0.5779273 :EIG00036: 0.5779273 0.6147258 0.7289634 0.7628494 0.8250491 :EIG00041: 0.8250491 0.8257890 0.9272182 1.0980698 1.1368495 :EIG00046: 1.1368495 1.1625388 1.2070685 1.2198548 1.2198548 :EIG00051: 1.3343352 1.3741212 1.5010572 1.5085688 1.5085688 :EIG00056: 1.6338646 1.6338646 1.6412305 1.7081403 1.7081403 :EIG00061: 1.7565484 1.7741893 1.8150092 1.9703973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206704 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208319 0.250299 2.00000000 :BAN00028: 28 0.216075 0.296886 2.00000000 :BAN00029: 29 0.222550 0.315615 2.00000000 :BAN00030: 30 0.231441 0.347546 1.95334435 :BAN00031: 31 0.286589 0.366025 1.89423074 :BAN00032: 32 0.286649 0.370061 1.86355102 :BAN00033: 33 0.322238 0.460028 0.17751071 :BAN00034: 34 0.322998 0.484499 0.11136318 :BAN00035: 35 0.403014 0.577927 0.00000000 :BAN00036: 36 0.403048 0.578063 0.00000000 :BAN00037: 37 0.614726 0.793149 0.00000000 :BAN00038: 38 0.626979 0.816275 0.00000000 :BAN00039: 39 0.691223 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153043 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.474535 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631928 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520171238 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444961634 Ry :2S 001: 2S -59.371636564 Ry :2PP001: 2P* -51.073598679 Ry :2P 001: 2P -50.156197076 Ry :3S 001: 3S -6.039774832 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.902 0.000 0.000 550.902 :1S 002: 1S -860.281527361 Ry :2S 002: 2S -108.413581840 Ry :2PP002: 2P* -96.770179135 Ry :2P 002: 2P -94.082888892 Ry :3S 002: 3S -13.170342531 Ry :3PP002: 3P* -9.259291082 Ry :3P 002: 3P -8.890235974 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983070 0.000000 14883.114166 14889.097236 :RTO002: 2 39.161905 0.000000 34991.579691 35030.741596 :RTO003: 3 13.990113 0.000000 0.000000 13.990113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522353 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512136 :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= 6.7545654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522579 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511933 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000185 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000033 :DIS : CHARGE DISTANCE ( 0.0000257 for atom 1 spin 1) 0.0000158 :BIG check (qbig,qrms,qtot) 0.856D-05 0.130D-04 0.158D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000073 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000097 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 301 :INFO : Reduction 0.5633 Expected 0.0254 Next 0.0749 All 0.5713 :INFO : Bounds 0.243D+00 0.200D+00 0.133D+01 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.883 RED 0.563 PRED 0.025 NEXT 0.075 :INFO : DMIXM and Projections 0.200D+00 0.749D-01 :DIRP : |BROYD|= 0.106D-03 |PRATT|= 0.236D-04 ANGLE= 21.0 DEGREES :DIRB : |BROYD|= 0.396D-03 |PRATT|= 0.983D-04 ANGLE= 16.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545581 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522509 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192672 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.067 0.000 0.000 -151.067 partial forces :FOR003: 3.ATOM 15.322 0.000 0.000 -15.322 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 -151.067 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.322 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 -151.067000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.322000000 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 = 0.34254E+00 :EFG001: EFG = 0.45340 *10**21 V / m**2 V20 TOT/SRF= 0.39266 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 0.45340 0.00000 0.00000 0.45340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60253 *10**21 V / m**2 V20 TOT/SRF= -3.98591 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30127 0.00000 0.00000 2.30127 0.00000 0.00000 0.00000 2.30127 0.00000 0.00000 2.30127 0.00000 0.00000 0.00000 -4.60253 0.00000 0.00000 -4.60253 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.961 0.000 0.000 -701.961 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556803E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556803E-02 :DEN : DENSITY INTEGRALS = -5974.766355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522611 -3.5522611 -3.5442808 -3.5442808 -3.5426358 :EIG00006: -3.5408261 -2.9731996 -2.9728320 -2.1773578 -2.1773053 :EIG00011: -2.1767663 -2.1766114 -2.1758983 -2.1758983 -2.1757665 :EIG00016: -2.1757665 -2.1747980 -2.1747605 -0.4962484 -0.3967165 :EIG00021: -0.0044132 0.0916170 0.1379374 0.1379374 0.1730139 :EIG00026: 0.2340768 0.2340768 0.2736728 0.2927570 0.3475410 :EIG00031: 0.3563210 0.3563210 0.3945934 0.4766780 0.5779292 :EIG00036: 0.5779292 0.6147263 0.7289614 0.7628508 0.8250491 :EIG00041: 0.8250491 0.8257900 0.9272192 1.0980719 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198559 1.2198559 :EIG00051: 1.3343365 1.3741215 1.5010567 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412283 1.7081396 1.7081396 :EIG00061: 1.7565498 1.7741892 1.8150095 1.9703993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333860 :BAN00031: 31 0.286587 0.366025 1.89425832 :BAN00032: 32 0.286647 0.370061 1.86355316 :BAN00033: 33 0.322238 0.460029 0.17749349 :BAN00034: 34 0.322998 0.484499 0.11135994 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153060 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3392 1.2490 1.2236 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.476381 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632000 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129467 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520098931 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9388577585 = 26.1207921236 sum_i Sigma_oo(i)*n(i)/2= 81.5851876132 *n/2= 81.5717642091 :EORB -0.68102474676 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957245 Ry :2S 001: 2S -59.371632107 Ry :2PP001: 2P* -51.073594145 Ry :2P 001: 2P -50.156192550 Ry :3S 001: 3S -6.039775215 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.875 0.000 0.000 550.875 :1S 002: 1S -860.281521671 Ry :2S 002: 2S -108.413576851 Ry :2PP002: 2P* -96.770174058 Ry :2P 002: 2P -94.082883826 Ry :3S 002: 3S -13.170337811 Ry :3PP002: 3P* -9.259286369 Ry :3P 002: 3P -8.890231265 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983112 0.000000 14883.114054 14889.097166 :RTO002: 2 39.161843 0.000000 34991.579695 35030.741539 :RTO003: 3 13.990106 0.000000 0.000000 13.990106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522525 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192664 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545581 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522509 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192672 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000019 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000002 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000010 :DIS : CHARGE DISTANCE ( 0.0000019 for atom 1 spin 1) 0.0000010 :BIG check (qbig,qrms,qtot) 0.633D-06 0.879D-06 0.103D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000011 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000004 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.352D+01 :INFO : Number of Memory Steps 8 Skipping 302 :INFO : Reduction 0.1078 Expected 0.0749 Next 0.8776 All 0.0554 :INFO : Bounds 0.400D+00 0.200D+00 0.114D+00 0.114D+00 :DIRM : MEMORY 8/8 RESCALE 3.523 RED 0.108 PRED 0.075 NEXT 0.878 :INFO : DMIXM and Projections 0.114D+00 0.878D+00 :DIRP : |BROYD|= 0.358D-05 |PRATT|= 0.177D-05 ANGLE= 14.2 DEGREES :DIRB : |BROYD|= 0.665D-05 |PRATT|= 0.308D-05 ANGLE= 31.0 DEGREES MSEC1 MIXING SCHEME WITH 0.114 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522513 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192670 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.086 0.000 0.000 -151.086 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.086 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.086000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45339 *10**21 V / m**2 V20 TOT/SRF= 0.39265 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 0.45339 0.00000 0.00000 0.45339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60256 *10**21 V / m**2 V20 TOT/SRF= -3.98593 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30128 0.00000 0.00000 2.30128 0.00000 0.00000 0.00000 2.30128 0.00000 0.00000 2.30128 0.00000 0.00000 0.00000 -4.60256 0.00000 0.00000 -4.60256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.969 0.000 0.000 -701.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556811E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556811E-02 :DEN : DENSITY INTEGRALS = -5974.766364 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522610 -3.5522610 -3.5442807 -3.5442807 -3.5426356 :EIG00006: -3.5408259 -2.9731996 -2.9728319 -2.1773578 -2.1773052 :EIG00011: -2.1767663 -2.1766114 -2.1758982 -2.1758982 -2.1757664 :EIG00016: -2.1757664 -2.1747979 -2.1747605 -0.4962484 -0.3967165 :EIG00021: -0.0044132 0.0916170 0.1379374 0.1379374 0.1730139 :EIG00026: 0.2340768 0.2340768 0.2736729 0.2927572 0.3475410 :EIG00031: 0.3563211 0.3563211 0.3945934 0.4766780 0.5779292 :EIG00036: 0.5779292 0.6147262 0.7289614 0.7628508 0.8250491 :EIG00041: 0.8250491 0.8257901 0.9272192 1.0980719 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198559 1.2198559 :EIG00051: 1.3343365 1.3741216 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412282 1.7081396 1.7081396 :EIG00061: 1.7565499 1.7741892 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333843 :BAN00031: 31 0.286587 0.366025 1.89425815 :BAN00032: 32 0.286647 0.370061 1.86355289 :BAN00033: 33 0.322238 0.460029 0.17749300 :BAN00034: 34 0.322998 0.484499 0.11135986 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513381 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626334 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520011054 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957041 Ry :2S 001: 2S -59.371631977 Ry :2PP001: 2P* -51.073594006 Ry :2P 001: 2P -50.156192412 Ry :3S 001: 3S -6.039775105 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.880 0.000 0.000 550.880 :1S 002: 1S -860.281521619 Ry :2S 002: 2S -108.413576780 Ry :2PP002: 2P* -96.770173989 Ry :2P 002: 2P -94.082883757 Ry :3S 002: 3S -13.170337758 Ry :3PP002: 3P* -9.259286317 Ry :3P 002: 3P -8.890231214 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983319 0.000000 14883.114051 14889.097370 :RTO002: 2 39.161917 0.000000 34991.579695 35030.741611 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519101 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522513 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192670 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001085 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0002799 for atom 1 spin 1) 0.0001470 :BIG check (qbig,qrms,qtot) 0.933D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000749 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 303 :INFO : Reduction 119.3857 Expected 0.8776 Next 0.0082 All 136.2192 :INFO : Bounds 0.570D-01 0.200D+00 0.122D+02 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.615 RED 119.386 PRED 0.878 NEXT 0.008 :INFO : DMIXM and Projections 0.570D-01 0.817D-02 :DIRP : |BROYD|= 0.713D-05 |PRATT|= 0.244D-04 ANGLE= 88.8 DEGREES :DIRB : |BROYD|= 0.115D-04 |PRATT|= 0.212D-03 ANGLE= 69.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545585 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512024 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.089 0.000 0.000 -151.089 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45329 *10**21 V / m**2 V20 TOT/SRF= 0.39256 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22664 0.00000 0.00000 -0.22664 0.00000 0.00000 0.00000 -0.22664 0.00000 0.00000 -0.22664 0.00000 0.00000 0.00000 0.45329 0.00000 0.00000 0.45329 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60258 *10**21 V / m**2 V20 TOT/SRF= -3.98595 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 -4.60258 0.00000 0.00000 -4.60258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.962 0.000 0.000 -701.962 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.319 0.000 0.000 -15.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401248E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401248E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556783E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556783E-02 :DEN : DENSITY INTEGRALS = -5974.766330 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522611 -3.5522611 -3.5442808 -3.5442808 -3.5426360 :EIG00006: -3.5408263 -2.9731996 -2.9728320 -2.1773581 -2.1773056 :EIG00011: -2.1767666 -2.1766117 -2.1758985 -2.1758985 -2.1757667 :EIG00016: -2.1757667 -2.1747982 -2.1747608 -0.4962484 -0.3967165 :EIG00021: -0.0044132 0.0916171 0.1379373 0.1379373 0.1730140 :EIG00026: 0.2340767 0.2340767 0.2736727 0.2927569 0.3475410 :EIG00031: 0.3563210 0.3563210 0.3945934 0.4766779 0.5779291 :EIG00036: 0.5779291 0.6147263 0.7289615 0.7628507 0.8250491 :EIG00041: 0.8250491 0.8257899 0.9272192 1.0980718 1.1368495 :EIG00046: 1.1368495 1.1625404 1.2070703 1.2198559 1.2198559 :EIG00051: 1.3343365 1.3741215 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412283 1.7081396 1.7081396 :EIG00061: 1.7565498 1.7741892 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333873 :BAN00031: 31 0.286587 0.366025 1.89425776 :BAN00032: 32 0.286647 0.370061 1.86355321 :BAN00033: 33 0.322238 0.460029 0.17749393 :BAN00034: 34 0.322998 0.484499 0.11136000 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152719 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513289 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626326 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520021444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957305 Ry :2S 001: 2S -59.371632261 Ry :2PP001: 2P* -51.073594288 Ry :2P 001: 2P -50.156192695 Ry :3S 001: 3S -6.039775290 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.878 0.000 0.000 550.878 :1S 002: 1S -860.281522259 Ry :2S 002: 2S -108.413577347 Ry :2PP002: 2P* -96.770174570 Ry :2P 002: 2P -94.082884337 Ry :3S 002: 3S -13.170338101 Ry :3PP002: 3P* -9.259286658 Ry :3P 002: 3P -8.890231550 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983318 0.000000 14883.114066 14889.097384 :RTO002: 2 39.161919 0.000000 34991.579723 35030.741642 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517913 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513191 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193241 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545585 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512024 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002788 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001088 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0002788 for atom 1 spin 1) 0.0001466 :BIG check (qbig,qrms,qtot) 0.929D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000746 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.371D+01 :INFO : Number of Memory Steps 8 Skipping 304 :INFO : Reduction 0.9974 Expected 0.0082 Next 0.0071 All 0.9962 :INFO : Bounds 0.572D-01 0.200D+00 0.142D+02 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 3.712 RED 0.997 PRED 0.008 NEXT 0.007 :INFO : DMIXM and Projections 0.572D-01 0.706D-02 :DIRP : |BROYD|= 0.119D-04 |PRATT|= 0.251D-04 ANGLE= 85.1 DEGREES :DIRB : |BROYD|= 0.165D-04 |PRATT|= 0.212D-03 ANGLE= 102.0 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522512 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192671 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.084 0.000 0.000 -151.084 partial forces :FOR003: 3.ATOM 15.319 0.000 0.000 -15.319 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 -151.084 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.319 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 -151.084000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.319000000 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 = 0.34254E+00 :EFG001: EFG = 0.45351 *10**21 V / m**2 V20 TOT/SRF= 0.39275 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22675 0.00000 0.00000 -0.22675 0.00000 0.00000 0.00000 -0.22675 0.00000 0.00000 -0.22675 0.00000 0.00000 0.00000 0.45351 0.00000 0.00000 0.45351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60251 *10**21 V / m**2 V20 TOT/SRF= -3.98589 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30125 0.00000 0.00000 2.30125 0.00000 0.00000 0.00000 2.30125 0.00000 0.00000 2.30125 0.00000 0.00000 0.00000 -4.60251 0.00000 0.00000 -4.60251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.970 0.000 0.000 -701.970 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401297E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401297E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045496E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045496E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556825E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556825E-02 :DEN : DENSITY INTEGRALS = -5974.766361 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522610 -3.5522610 -3.5442807 -3.5442807 -3.5426355 :EIG00006: -3.5408258 -2.9731995 -2.9728319 -2.1773579 -2.1773053 :EIG00011: -2.1767664 -2.1766115 -2.1758983 -2.1758983 -2.1757665 :EIG00016: -2.1757665 -2.1747980 -2.1747606 -0.4962484 -0.3967165 :EIG00021: -0.0044132 0.0916170 0.1379374 0.1379374 0.1730140 :EIG00026: 0.2340768 0.2340768 0.2736729 0.2927572 0.3475411 :EIG00031: 0.3563211 0.3563211 0.3945935 0.4766780 0.5779292 :EIG00036: 0.5779292 0.6147262 0.7289614 0.7628508 0.8250491 :EIG00041: 0.8250491 0.8257900 0.9272192 1.0980719 1.1368495 :EIG00046: 1.1368495 1.1625402 1.2070703 1.2198559 1.2198559 :EIG00051: 1.3343365 1.3741215 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412282 1.7081396 1.7081396 :EIG00061: 1.7565499 1.7741892 1.8150095 1.9703993 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333841 :BAN00031: 31 0.286587 0.366025 1.89425771 :BAN00032: 32 0.286647 0.370061 1.86355268 :BAN00033: 33 0.322238 0.460029 0.17749292 :BAN00034: 34 0.322998 0.484499 0.11135983 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513386 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626334 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -94.520011244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957057 Ry :2S 001: 2S -59.371631941 Ry :2PP001: 2P* -51.073593976 Ry :2P 001: 2P -50.156192382 Ry :3S 001: 3S -6.039775047 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.880 0.000 0.000 550.880 :1S 002: 1S -860.281521691 Ry :2S 002: 2S -108.413576856 Ry :2PP002: 2P* -96.770174064 Ry :2P 002: 2P -94.082883832 Ry :3S 002: 3S -13.170337850 Ry :3PP002: 3P* -9.259286408 Ry :3P 002: 3P -8.890231305 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983319 0.000000 14883.114043 14889.097362 :RTO002: 2 39.161918 0.000000 34991.579680 35030.741598 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517927 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513194 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522512 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192671 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002799 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001088 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000525 :DIS : CHARGE DISTANCE ( 0.0002799 for atom 1 spin 1) 0.0001471 :BIG check (qbig,qrms,qtot) 0.933D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000285 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000749 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 305 :INFO : Reduction 1.0010 Expected 0.0071 Next 0.0070 All 1.0036 :INFO : Bounds 0.570D-01 0.200D+00 0.143D+02 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 1.001 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.570D-01 0.698D-02 :DIRP : |BROYD|= 0.619D-05 |PRATT|= 0.256D-04 ANGLE= 104.0 DEGREES :DIRB : |BROYD|= 0.939D-05 |PRATT|= 0.212D-03 ANGLE= 84.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192669 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.090 0.000 0.000 -151.090 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.090 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45338 *10**21 V / m**2 V20 TOT/SRF= 0.39263 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 0.45338 0.00000 0.00000 0.45338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60258 *10**21 V / m**2 V20 TOT/SRF= -3.98596 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 -4.60258 0.00000 0.00000 -4.60258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.972 0.000 0.000 -701.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556813E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556813E-02 :DEN : DENSITY INTEGRALS = -5974.766382 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522610 -3.5522610 -3.5442807 -3.5442807 -3.5426356 :EIG00006: -3.5408259 -2.9731997 -2.9728320 -2.1773575 -2.1773050 :EIG00011: -2.1767660 -2.1766111 -2.1758980 -2.1758980 -2.1757661 :EIG00016: -2.1757661 -2.1747977 -2.1747602 -0.4962483 -0.3967164 :EIG00021: -0.0044133 0.0916170 0.1379375 0.1379375 0.1730139 :EIG00026: 0.2340768 0.2340768 0.2736729 0.2927572 0.3475410 :EIG00031: 0.3563211 0.3563211 0.3945934 0.4766780 0.5779293 :EIG00036: 0.5779293 0.6147263 0.7289614 0.7628508 0.8250491 :EIG00041: 0.8250491 0.8257901 0.9272192 1.0980718 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198559 1.2198559 :EIG00051: 1.3343365 1.3741216 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412282 1.7081396 1.7081396 :EIG00061: 1.7565499 1.7741892 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333836 :BAN00031: 31 0.286587 0.366025 1.89425811 :BAN00032: 32 0.286647 0.370061 1.86355283 :BAN00033: 33 0.322238 0.460029 0.17749289 :BAN00034: 34 0.322998 0.484499 0.11135980 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513375 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626335 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520005345 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957150 Ry :2S 001: 2S -59.371632112 Ry :2PP001: 2P* -51.073594140 Ry :2P 001: 2P -50.156192546 Ry :3S 001: 3S -6.039775128 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.883 0.000 0.000 550.883 :1S 002: 1S -860.281521090 Ry :2S 002: 2S -108.413576298 Ry :2PP002: 2P* -96.770173497 Ry :2P 002: 2P -94.082883266 Ry :3S 002: 3S -13.170337464 Ry :3PP002: 3P* -9.259286025 Ry :3P 002: 3P -8.890230926 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983319 0.000000 14883.114057 14889.097376 :RTO002: 2 39.161914 0.000000 34991.579690 35030.741604 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517922 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519103 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513188 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192669 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002796 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000527 :DIS : CHARGE DISTANCE ( 0.0002796 for atom 1 spin 1) 0.0001469 :BIG check (qbig,qrms,qtot) 0.932D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000748 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 306 :INFO : Reduction 1.0014 Expected 0.0070 Next 0.0070 All 0.9991 :INFO : Bounds 0.570D-01 0.200D+00 0.142D+02 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 3.920 RED 1.001 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.570D-01 0.704D-02 :DIRP : |BROYD|= 0.566D-06 |PRATT|= 0.265D-04 ANGLE= 74.4 DEGREES :DIRB : |BROYD|= 0.240D-05 |PRATT|= 0.212D-03 ANGLE= 57.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545577 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.089 0.000 0.000 -151.089 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45339 *10**21 V / m**2 V20 TOT/SRF= 0.39265 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 0.45339 0.00000 0.00000 0.45339 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60258 *10**21 V / m**2 V20 TOT/SRF= -3.98595 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 -4.60258 0.00000 0.00000 -4.60258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.971 0.000 0.000 -701.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401275E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401275E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045497E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045497E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556816E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556816E-02 :DEN : DENSITY INTEGRALS = -5974.766388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522610 -3.5522610 -3.5442808 -3.5442808 -3.5426357 :EIG00006: -3.5408260 -2.9731997 -2.9728321 -2.1773574 -2.1773048 :EIG00011: -2.1767659 -2.1766110 -2.1758978 -2.1758978 -2.1757660 :EIG00016: -2.1757660 -2.1747975 -2.1747601 -0.4962483 -0.3967164 :EIG00021: -0.0044133 0.0916170 0.1379375 0.1379375 0.1730139 :EIG00026: 0.2340769 0.2340769 0.2736728 0.2927572 0.3475410 :EIG00031: 0.3563211 0.3563211 0.3945934 0.4766780 0.5779293 :EIG00036: 0.5779293 0.6147263 0.7289614 0.7628508 0.8250491 :EIG00041: 0.8250491 0.8257901 0.9272191 1.0980718 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198559 1.2198559 :EIG00051: 1.3343365 1.3741217 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412283 1.7081396 1.7081396 :EIG00061: 1.7565499 1.7741892 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333837 :BAN00031: 31 0.286587 0.366025 1.89425813 :BAN00032: 32 0.286647 0.370061 1.86355285 :BAN00033: 33 0.322238 0.460029 0.17749297 :BAN00034: 34 0.322998 0.484499 0.11135979 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513366 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626336 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520003500 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957317 Ry :2S 001: 2S -59.371632260 Ry :2PP001: 2P* -51.073594291 Ry :2P 001: 2P -50.156192697 Ry :3S 001: 3S -6.039775177 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.882 0.000 0.000 550.882 :1S 002: 1S -860.281520824 Ry :2S 002: 2S -108.413576063 Ry :2PP002: 2P* -96.770173256 Ry :2P 002: 2P -94.082883026 Ry :3S 002: 3S -13.170337324 Ry :3PP002: 3P* -9.259285887 Ry :3P 002: 3P -8.890230790 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983318 0.000000 14883.114056 14889.097375 :RTO002: 2 39.161913 0.000000 34991.579685 35030.741598 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517920 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513187 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545577 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002793 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DIS : CHARGE DISTANCE ( 0.0002793 for atom 1 spin 1) 0.0001468 :BIG check (qbig,qrms,qtot) 0.931D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000747 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 307 :INFO : Reduction 0.9990 Expected 0.0070 Next 0.0067 All 0.9988 :INFO : Bounds 0.571D-01 0.200D+00 0.148D+02 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 4.038 RED 0.999 PRED 0.007 NEXT 0.007 :INFO : DMIXM and Projections 0.571D-01 0.674D-02 :DIRP : |BROYD|= 0.122D-05 |PRATT|= 0.273D-04 ANGLE= 108.5 DEGREES :DIRB : |BROYD|= 0.212D-05 |PRATT|= 0.212D-03 ANGLE= 107.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192667 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.089 0.000 0.000 -151.089 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45337 *10**21 V / m**2 V20 TOT/SRF= 0.39263 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 0.45337 0.00000 0.00000 0.45337 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60260 *10**21 V / m**2 V20 TOT/SRF= -3.98596 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30130 0.00000 0.00000 2.30130 0.00000 0.00000 0.00000 2.30130 0.00000 0.00000 2.30130 0.00000 0.00000 0.00000 -4.60260 0.00000 0.00000 -4.60260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.974 0.000 0.000 -701.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401273E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401273E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556817E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556817E-02 :DEN : DENSITY INTEGRALS = -5974.766389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522610 -3.5522610 -3.5442807 -3.5442807 -3.5426356 :EIG00006: -3.5408259 -2.9731997 -2.9728321 -2.1773574 -2.1773048 :EIG00011: -2.1767659 -2.1766110 -2.1758978 -2.1758978 -2.1757660 :EIG00016: -2.1757660 -2.1747976 -2.1747601 -0.4962483 -0.3967164 :EIG00021: -0.0044133 0.0916170 0.1379375 0.1379375 0.1730139 :EIG00026: 0.2340769 0.2340769 0.2736729 0.2927572 0.3475410 :EIG00031: 0.3563211 0.3563211 0.3945934 0.4766780 0.5779293 :EIG00036: 0.5779293 0.6147263 0.7289615 0.7628509 0.8250491 :EIG00041: 0.8250491 0.8257902 0.9272191 1.0980718 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198559 1.2198559 :EIG00051: 1.3343366 1.3741217 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412282 1.7081396 1.7081396 :EIG00061: 1.7565499 1.7741893 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333829 :BAN00031: 31 0.286587 0.366025 1.89425799 :BAN00032: 32 0.286647 0.370061 1.86355268 :BAN00033: 33 0.322238 0.460029 0.17749272 :BAN00034: 34 0.322998 0.484499 0.11135975 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513380 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626338 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520002632 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957190 Ry :2S 001: 2S -59.371632163 Ry :2PP001: 2P* -51.073594190 Ry :2P 001: 2P -50.156192597 Ry :3S 001: 3S -6.039775114 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.884 0.000 0.000 550.884 :1S 002: 1S -860.281520890 Ry :2S 002: 2S -108.413576114 Ry :2PP002: 2P* -96.770173309 Ry :2P 002: 2P -94.082883078 Ry :3S 002: 3S -13.170337354 Ry :3PP002: 3P* -9.259285917 Ry :3P 002: 3P -8.890230819 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983318 0.000000 14883.114062 14889.097380 :RTO002: 2 39.161913 0.000000 34991.579687 35030.741600 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517923 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519102 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513188 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512028 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192667 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002797 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DIS : CHARGE DISTANCE ( 0.0002797 for atom 1 spin 1) 0.0001470 :BIG check (qbig,qrms,qtot) 0.932D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000748 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 308 :INFO : Reduction 1.0013 Expected 0.0067 Next 0.0075 All 1.0011 :INFO : Bounds 0.570D-01 0.200D+00 0.133D+02 0.570D-01 :DIRM : MEMORY 8/8 RESCALE 4.167 RED 1.001 PRED 0.007 NEXT 0.008 :INFO : DMIXM and Projections 0.570D-01 0.752D-02 :DIRP : |BROYD|= 0.774D-06 |PRATT|= 0.282D-04 ANGLE= 62.7 DEGREES :DIRB : |BROYD|= 0.236D-05 |PRATT|= 0.212D-03 ANGLE= 67.5 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545576 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522515 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192668 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.090 0.000 0.000 -151.090 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.090 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.090000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45340 *10**21 V / m**2 V20 TOT/SRF= 0.39265 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 -0.22670 0.00000 0.00000 -0.22670 0.00000 0.00000 0.00000 0.45340 0.00000 0.00000 0.45340 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60258 *10**21 V / m**2 V20 TOT/SRF= -3.98595 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 2.30129 0.00000 0.00000 2.30129 0.00000 0.00000 0.00000 -4.60258 0.00000 0.00000 -4.60258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.974 0.000 0.000 -701.974 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401272E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401272E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045500E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045500E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556814E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556814E-02 :DEN : DENSITY INTEGRALS = -5974.766393 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522610 -3.5522610 -3.5442807 -3.5442807 -3.5426357 :EIG00006: -3.5408260 -2.9731997 -2.9728321 -2.1773573 -2.1773048 :EIG00011: -2.1767658 -2.1766109 -2.1758978 -2.1758978 -2.1757660 :EIG00016: -2.1757660 -2.1747975 -2.1747600 -0.4962483 -0.3967164 :EIG00021: -0.0044133 0.0916170 0.1379375 0.1379375 0.1730139 :EIG00026: 0.2340768 0.2340768 0.2736728 0.2927572 0.3475410 :EIG00031: 0.3563211 0.3563211 0.3945934 0.4766780 0.5779293 :EIG00036: 0.5779293 0.6147263 0.7289614 0.7628508 0.8250491 :EIG00041: 0.8250491 0.8257901 0.9272191 1.0980718 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198559 1.2198559 :EIG00051: 1.3343366 1.3741217 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412282 1.7081395 1.7081395 :EIG00061: 1.7565499 1.7741892 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181375 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296886 2.00000000 :BAN00029: 29 0.222547 0.315616 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333841 :BAN00031: 31 0.286587 0.366025 1.89425797 :BAN00032: 32 0.286647 0.370061 1.86355289 :BAN00033: 33 0.322238 0.460029 0.17749305 :BAN00034: 34 0.322998 0.484499 0.11135982 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403048 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152718 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513351 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852032 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626338 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520002577 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957194 Ry :2S 001: 2S -59.371632172 Ry :2PP001: 2P* -51.073594198 Ry :2P 001: 2P -50.156192605 Ry :3S 001: 3S -6.039775153 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.885 0.000 0.000 550.885 :1S 002: 1S -860.281520746 Ry :2S 002: 2S -108.413575992 Ry :2PP002: 2P* -96.770173183 Ry :2P 002: 2P -94.082882953 Ry :3S 002: 3S -13.170337287 Ry :3PP002: 3P* -9.259285851 Ry :3P 002: 3P -8.890230754 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983319 0.000000 14883.114050 14889.097368 :RTO002: 2 39.161912 0.000000 34991.579685 35030.741598 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517921 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519106 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513186 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545576 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522515 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192668 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002794 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000528 :DIS : CHARGE DISTANCE ( 0.0002794 for atom 1 spin 1) 0.0001468 :BIG check (qbig,qrms,qtot) 0.931D-04 0.124D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000747 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 309 :INFO : Reduction 0.9988 Expected 0.0075 Next 0.0059 All 0.9990 :INFO : Bounds 0.571D-01 0.200D+00 0.169D+02 0.571D-01 :DIRM : MEMORY 8/8 RESCALE 4.310 RED 0.999 PRED 0.008 NEXT 0.006 :INFO : DMIXM and Projections 0.571D-01 0.591D-02 :DIRP : |BROYD|= 0.130D-04 |PRATT|= 0.291D-04 ANGLE= 107.5 DEGREES :DIRB : |BROYD|= 0.326D-04 |PRATT|= 0.212D-03 ANGLE= 117.4 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545580 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522521 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512026 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192663 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305938 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.089 0.000 0.000 -151.089 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45327 *10**21 V / m**2 V20 TOT/SRF= 0.39255 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22664 0.00000 0.00000 -0.22664 0.00000 0.00000 0.00000 -0.22664 0.00000 0.00000 -0.22664 0.00000 0.00000 0.00000 0.45327 0.00000 0.00000 0.45327 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60270 *10**21 V / m**2 V20 TOT/SRF= -3.98605 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30135 0.00000 0.00000 2.30135 0.00000 0.00000 0.00000 2.30135 0.00000 0.00000 2.30135 0.00000 0.00000 0.00000 -4.60270 0.00000 0.00000 -4.60270 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.971 0.000 0.000 -701.971 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401310E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401310E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045483E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045483E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556863E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556863E-02 :DEN : DENSITY INTEGRALS = -5974.766405 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522608 -3.5522608 -3.5442805 -3.5442805 -3.5426343 :EIG00006: -3.5408246 -2.9731995 -2.9728319 -2.1773575 -2.1773050 :EIG00011: -2.1767660 -2.1766111 -2.1758980 -2.1758980 -2.1757662 :EIG00016: -2.1757662 -2.1747977 -2.1747602 -0.4962482 -0.3967163 :EIG00021: -0.0044132 0.0916170 0.1379380 0.1379380 0.1730141 :EIG00026: 0.2340772 0.2340772 0.2736737 0.2927582 0.3475411 :EIG00031: 0.3563216 0.3563216 0.3945936 0.4766781 0.5779296 :EIG00036: 0.5779296 0.6147263 0.7289615 0.7628512 0.8250491 :EIG00041: 0.8250491 0.8257906 0.9272192 1.0980718 1.1368496 :EIG00046: 1.1368496 1.1625403 1.2070704 1.2198560 1.2198560 :EIG00051: 1.3343366 1.3741218 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412284 1.7081397 1.7081397 :EIG00061: 1.7565502 1.7741895 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140310 0.206705 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216075 0.296887 2.00000000 :BAN00029: 29 0.222547 0.315617 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333691 :BAN00031: 31 0.286588 0.366025 1.89425740 :BAN00032: 32 0.286648 0.370062 1.86355003 :BAN00033: 33 0.322239 0.460029 0.17748893 :BAN00034: 34 0.322999 0.484499 0.11135889 :BAN00035: 35 0.403014 0.577930 0.00000000 :BAN00036: 36 0.403049 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513715 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852034 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626350 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519988509 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956889 Ry :2S 001: 2S -59.371631708 Ry :2PP001: 2P* -51.073593756 Ry :2P 001: 2P -50.156192161 Ry :3S 001: 3S -6.039774489 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.882 0.000 0.000 550.882 :1S 002: 1S -860.281521213 Ry :2S 002: 2S -108.413576373 Ry :2PP002: 2P* -96.770173579 Ry :2P 002: 2P -94.082883347 Ry :3S 002: 3S -13.170337507 Ry :3PP002: 3P* -9.259286068 Ry :3P 002: 3P -8.890230968 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983317 0.000000 14883.114152 14889.097468 :RTO002: 2 39.161917 0.000000 34991.579671 35030.741588 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517956 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513200 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545580 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522521 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512026 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192663 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002832 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001096 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000538 :DIS : CHARGE DISTANCE ( 0.0002832 for atom 1 spin 1) 0.0001489 :BIG check (qbig,qrms,qtot) 0.944D-04 0.126D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000758 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 310 :INFO : Reduction 1.0148 Expected 0.0059 Next 0.0035 All 1.0142 :INFO : Bounds 0.563D-01 0.200D+00 0.286D+02 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.457 RED 1.015 PRED 0.006 NEXT 0.003 :INFO : DMIXM and Projections 0.563D-01 0.350D-02 :DIRP : |BROYD|= 0.624D-05 |PRATT|= 0.302D-04 ANGLE= 70.7 DEGREES :DIRB : |BROYD|= 0.157D-04 |PRATT|= 0.213D-03 ANGLE= 63.8 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522519 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512025 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192666 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305936 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.089 0.000 0.000 -151.089 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34254E+00 :EFG001: EFG = 0.45332 *10**21 V / m**2 V20 TOT/SRF= 0.39259 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22666 0.00000 0.00000 -0.22666 0.00000 0.00000 0.00000 -0.22666 0.00000 0.00000 -0.22666 0.00000 0.00000 0.00000 0.45332 0.00000 0.00000 0.45332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60265 *10**21 V / m**2 V20 TOT/SRF= -3.98601 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30132 0.00000 0.00000 2.30132 0.00000 0.00000 0.00000 2.30132 0.00000 0.00000 2.30132 0.00000 0.00000 0.00000 -4.60265 0.00000 0.00000 -4.60265 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.972 0.000 0.000 -701.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.318 0.000 0.000 -15.318 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401293E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401293E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045492E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045492E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556841E-02 :DEN : DENSITY INTEGRALS = -5974.766383 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60353 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522609 -3.5522609 -3.5442806 -3.5442806 -3.5426349 :EIG00006: -3.5408252 -2.9731995 -2.9728319 -2.1773577 -2.1773051 :EIG00011: -2.1767662 -2.1766113 -2.1758981 -2.1758981 -2.1757663 :EIG00016: -2.1757663 -2.1747979 -2.1747604 -0.4962483 -0.3967164 :EIG00021: -0.0044132 0.0916171 0.1379378 0.1379378 0.1730140 :EIG00026: 0.2340770 0.2340770 0.2736733 0.2927577 0.3475411 :EIG00031: 0.3563214 0.3563214 0.3945935 0.4766780 0.5779295 :EIG00036: 0.5779295 0.6147263 0.7289615 0.7628510 0.8250491 :EIG00041: 0.8250491 0.8257904 0.9272192 1.0980718 1.1368495 :EIG00046: 1.1368495 1.1625403 1.2070704 1.2198560 1.2198560 :EIG00051: 1.3343366 1.3741217 1.5010566 1.5085700 1.5085700 :EIG00056: 1.6338651 1.6338651 1.6412283 1.7081397 1.7081397 :EIG00061: 1.7565501 1.7741894 1.8150095 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181376 0.244960 2.00000000 :BAN00027: 27 0.208318 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296887 2.00000000 :BAN00029: 29 0.222547 0.315617 2.00000000 :BAN00030: 30 0.231440 0.347542 1.95333757 :BAN00031: 31 0.286588 0.366025 1.89425747 :BAN00032: 32 0.286647 0.370061 1.86355120 :BAN00033: 33 0.322238 0.460029 0.17749073 :BAN00034: 34 0.322999 0.484499 0.11135929 :BAN00035: 35 0.403014 0.577929 0.00000000 :BAN00036: 36 0.403049 0.578065 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2236 2.4087 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513553 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852033 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626342 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519999226 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957050 Ry :2S 001: 2S -59.371631928 Ry :2PP001: 2P* -51.073593969 Ry :2P 001: 2P -50.156192374 Ry :3S 001: 3S -6.039774774 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.883 0.000 0.000 550.883 :1S 002: 1S -860.281521447 Ry :2S 002: 2S -108.413576595 Ry :2PP002: 2P* -96.770173803 Ry :2P 002: 2P -94.082883571 Ry :3S 002: 3S -13.170337664 Ry :3PP002: 3P* -9.259286224 Ry :3P 002: 3P -8.890231123 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983317 0.000000 14883.114128 14889.097445 :RTO002: 2 39.161918 0.000000 34991.579682 35030.741600 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517941 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519082 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513197 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193246 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522519 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512025 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192666 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002817 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000533 :DIS : CHARGE DISTANCE ( 0.0002817 for atom 1 spin 1) 0.0001481 :BIG check (qbig,qrms,qtot) 0.939D-04 0.125D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000288 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000754 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.558D+01 :INFO : Number of Memory Steps 8 Skipping 311 :INFO : Reduction 0.9939 Expected 0.0035 Next 0.3497 All 0.9941 :INFO : Bounds 0.566D-01 0.200D+00 0.286D+00 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 5.580 RED 0.994 PRED 0.003 NEXT 0.350 :INFO : DMIXM and Projections 0.566D-01 0.350D+00 :DIRP : |BROYD|= 0.626D-03 |PRATT|= 0.377D-04 ANGLE= 57.7 DEGREES :DIRB : |BROYD|= 0.167D-02 |PRATT|= 0.214D-03 ANGLE= 57.9 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545271 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512321 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192920 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.089 0.000 0.000 -151.089 partial forces :FOR003: 3.ATOM 15.318 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.089 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.318 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.089000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.318000000 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 = 0.34252E+00 :EFG001: EFG = 0.46500 *10**21 V / m**2 V20 TOT/SRF= 0.40271 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23250 0.00000 0.00000 -0.23250 0.00000 0.00000 0.00000 -0.23250 0.00000 0.00000 -0.23250 0.00000 0.00000 0.00000 0.46500 0.00000 0.00000 0.46500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59413 *10**21 V / m**2 V20 TOT/SRF= -3.97863 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29706 0.00000 0.00000 2.29706 0.00000 0.00000 0.00000 2.29706 0.00000 0.00000 2.29706 0.00000 0.00000 0.00000 -4.59413 0.00000 0.00000 -4.59413 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.032 0.000 0.000 -702.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400430E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400430E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046578E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046578E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555219E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555219E-02 :DEN : DENSITY INTEGRALS = -5974.765610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522850 -3.5522850 -3.5443049 -3.5443049 -3.5427155 :EIG00006: -3.5409059 -2.9732115 -2.9728439 -2.1773390 -2.1772865 :EIG00011: -2.1767474 -2.1765925 -2.1758804 -2.1758804 -2.1757486 :EIG00016: -2.1757486 -2.1747804 -2.1747429 -0.4962509 -0.3967176 :EIG00021: -0.0044181 0.0916116 0.1379057 0.1379057 0.1729992 :EIG00026: 0.2340568 0.2340568 0.2736268 0.2927004 0.3475278 :EIG00031: 0.3562875 0.3562875 0.3945756 0.4766754 0.5779103 :EIG00036: 0.5779103 0.6147249 0.7289548 0.7628302 0.8250485 :EIG00041: 0.8250485 0.8257708 0.9272138 1.0980713 1.1368443 :EIG00046: 1.1368443 1.1625345 1.2070699 1.2198526 1.2198526 :EIG00051: 1.3343326 1.3741163 1.5010579 1.5085685 1.5085685 :EIG00056: 1.6338618 1.6338618 1.6412193 1.7081289 1.7081289 :EIG00061: 1.7565353 1.7741736 1.8150029 1.9703988 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178327 2.00000000 :BAN00025: 25 0.140289 0.206677 2.00000000 :BAN00026: 26 0.181360 0.244935 2.00000000 :BAN00027: 27 0.208306 0.250270 2.00000000 :BAN00028: 28 0.216038 0.296832 2.00000000 :BAN00029: 29 0.222537 0.315576 2.00000000 :BAN00030: 30 0.231435 0.347529 1.95335498 :BAN00031: 31 0.286548 0.365994 1.89414269 :BAN00032: 32 0.286613 0.370031 1.86357930 :BAN00033: 33 0.322188 0.460007 0.17757891 :BAN00034: 34 0.322948 0.484492 0.11134412 :BAN00035: 35 0.402978 0.577910 0.00000000 :BAN00036: 36 0.403013 0.578046 0.00000000 :BAN00037: 37 0.614725 0.793145 0.00000000 :BAN00038: 38 0.626976 0.816269 0.00000000 :BAN00039: 39 0.691208 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152961 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1455 4.3358 0.0000 1.3391 1.2495 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.496116 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625927 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129459 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520774122 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9394199571 = 26.1208622164 sum_i Sigma_oo(i)*n(i)/2= 81.5856343369 *n/2= 81.6040274597 :EORB -0.685684715864 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444993867 Ry :2S 001: 2S -59.371674028 Ry :2PP001: 2P* -51.073635443 Ry :2P 001: 2P -50.156233888 Ry :3S 001: 3S -6.039818819 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.907 0.000 0.000 550.907 :1S 002: 1S -860.281485724 Ry :2S 002: 2S -108.413546376 Ry :2PP002: 2P* -96.770142621 Ry :2P 002: 2P -94.082852537 Ry :3S 002: 3S -13.170318334 Ry :3PP002: 3P* -9.259267050 Ry :3P 002: 3P -8.890212167 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983423 0.000000 14883.108350 14889.091773 :RTO002: 2 39.161552 0.000000 34991.579580 35030.741132 :RTO003: 3 13.990205 0.000000 0.000000 13.990205 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515685 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521536 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512227 :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= 6.7545271 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512321 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192920 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000191 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000300 :DIS : CHARGE DISTANCE ( 0.0000432 for atom 1 spin 1) 0.0000308 :BIG check (qbig,qrms,qtot) 0.144D-04 0.228D-04 0.308D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000220 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000226 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.515D+01 :INFO : Number of Memory Steps 8 Skipping 312 :INFO : Reduction 0.5805 Expected 0.3497 Next 0.9934 All 0.3207 :INFO : Bounds 0.113D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 5.153 RED 0.581 PRED 0.350 NEXT 0.993 :INFO : DMIXM and Projections 0.101D+00 0.993D+00 :DIRP : |BROYD|= 0.389D-04 |PRATT|= 0.474D-04 ANGLE= 17.6 DEGREES :DIRB : |BROYD|= 0.112D-03 |PRATT|= 0.122D-03 ANGLE= 22.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545397 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512318 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192923 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.305987 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.125 0.000 0.000 -151.125 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.125 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.125000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34252E+00 :EFG001: EFG = 0.46614 *10**21 V / m**2 V20 TOT/SRF= 0.40369 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23307 0.00000 0.00000 -0.23307 0.00000 0.00000 0.00000 -0.23307 0.00000 0.00000 -0.23307 0.00000 0.00000 0.00000 0.46614 0.00000 0.00000 0.46614 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59411 *10**21 V / m**2 V20 TOT/SRF= -3.97862 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29706 0.00000 0.00000 2.29706 0.00000 0.00000 0.00000 2.29706 0.00000 0.00000 2.29706 0.00000 0.00000 0.00000 -4.59411 0.00000 0.00000 -4.59411 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.086 0.000 0.000 -702.086 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.323 0.000 0.000 -15.323 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400478E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400478E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046607E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046607E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555282E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555282E-02 :DEN : DENSITY INTEGRALS = -5974.765091 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522910 -3.5522910 -3.5443110 -3.5443110 -3.5427257 :EIG00006: -3.5409161 -2.9732065 -2.9728389 -2.1773407 -2.1772881 :EIG00011: -2.1767491 -2.1765942 -2.1758822 -2.1758822 -2.1757503 :EIG00016: -2.1757503 -2.1747822 -2.1747447 -0.4962516 -0.3967179 :EIG00021: -0.0044190 0.0916085 0.1379011 0.1379011 0.1729945 :EIG00026: 0.2340539 0.2340539 0.2736213 0.2926935 0.3475226 :EIG00031: 0.3562826 0.3562826 0.3945703 0.4766752 0.5779079 :EIG00036: 0.5779079 0.6147247 0.7289526 0.7628285 0.8250487 :EIG00041: 0.8250487 0.8257704 0.9272135 1.0980732 1.1368446 :EIG00046: 1.1368446 1.1625342 1.2070701 1.2198528 1.2198528 :EIG00051: 1.3343329 1.3741163 1.5010577 1.5085687 1.5085687 :EIG00056: 1.6338625 1.6338625 1.6412171 1.7081277 1.7081277 :EIG00061: 1.7565352 1.7741726 1.8150022 1.9704001 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178326 2.00000000 :BAN00025: 25 0.140286 0.206673 2.00000000 :BAN00026: 26 0.181357 0.244932 2.00000000 :BAN00027: 27 0.208303 0.250264 2.00000000 :BAN00028: 28 0.216032 0.296825 2.00000000 :BAN00029: 29 0.222534 0.315571 2.00000000 :BAN00030: 30 0.231433 0.347523 1.95335290 :BAN00031: 31 0.286541 0.365989 1.89414504 :BAN00032: 32 0.286606 0.370026 1.86358373 :BAN00033: 33 0.322180 0.460004 0.17757913 :BAN00034: 34 0.322941 0.484490 0.11133920 :BAN00035: 35 0.402973 0.577908 0.00000000 :BAN00036: 36 0.403007 0.578044 0.00000000 :BAN00037: 37 0.614725 0.793145 0.00000000 :BAN00038: 38 0.626976 0.816268 0.00000000 :BAN00039: 39 0.691207 0.862974 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2491 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468615 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629303 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129483 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521091282 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445002206 Ry :2S 001: 2S -59.371683067 Ry :2PP001: 2P* -51.073644423 Ry :2P 001: 2P -50.156242873 Ry :3S 001: 3S -6.039826427 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.938 0.000 0.000 550.938 :1S 002: 1S -860.281490928 Ry :2S 002: 2S -108.413550667 Ry :2PP002: 2P* -96.770147085 Ry :2P 002: 2P -94.082856977 Ry :3S 002: 3S -13.170320247 Ry :3PP002: 3P* -9.259268936 Ry :3P 002: 3P -8.890214006 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983605 0.000000 14883.108783 14889.092388 :RTO002: 2 39.161539 0.000000 34991.579633 35030.741172 :RTO003: 3 13.990184 0.000000 0.000000 13.990184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518505 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519458 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512447 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193338 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545397 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512318 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192923 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002568 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000286 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0002568 for atom 1 spin 1) 0.0001098 :BIG check (qbig,qrms,qtot) 0.856D-04 0.107D-03 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000250 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000599 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.513D+01 :INFO : Number of Memory Steps 8 Skipping 313 :INFO : Reduction 2.0402 Expected 0.9934 Next 0.3926 All 2.4846 :INFO : Bounds 0.503D-01 0.200D+00 0.255D+00 0.503D-01 :DIRM : MEMORY 8/8 RESCALE 5.131 RED 2.040 PRED 0.993 NEXT 0.393 :INFO : DMIXM and Projections 0.503D-01 0.393D+00 :DIRP : |BROYD|= 0.314D-04 |PRATT|= 0.267D-04 ANGLE= 146.3 DEGREES :DIRB : |BROYD|= 0.779D-04 |PRATT|= 0.151D-03 ANGLE= 99.3 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522066 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512331 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192933 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.148 0.000 0.000 -151.148 partial forces :FOR003: 3.ATOM 15.323 0.000 0.000 -15.323 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 -151.148 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.323 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 -151.148000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.323000000 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 = 0.34252E+00 :EFG001: EFG = 0.46600 *10**21 V / m**2 V20 TOT/SRF= 0.40357 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23300 0.00000 0.00000 -0.23300 0.00000 0.00000 0.00000 -0.23300 0.00000 0.00000 -0.23300 0.00000 0.00000 0.00000 0.46600 0.00000 0.00000 0.46600 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59380 *10**21 V / m**2 V20 TOT/SRF= -3.97835 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29690 0.00000 0.00000 2.29690 0.00000 0.00000 0.00000 2.29690 0.00000 0.00000 2.29690 0.00000 0.00000 0.00000 -4.59380 0.00000 0.00000 -4.59380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.073 0.000 0.000 -702.073 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400428E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400428E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046639E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046639E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555198E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555198E-02 :DEN : DENSITY INTEGRALS = -5974.765221 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54208 -0.46602 v5,v5c,v5x -1.37071 -0.60351 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522908 -3.5522908 -3.5443108 -3.5443108 -3.5427253 :EIG00006: -3.5409158 -2.9732088 -2.9728412 -2.1773391 -2.1772866 :EIG00011: -2.1767475 -2.1765926 -2.1758806 -2.1758806 -2.1757488 :EIG00016: -2.1757488 -2.1747806 -2.1747431 -0.4962515 -0.3967178 :EIG00021: -0.0044190 0.0916089 0.1379013 0.1379013 0.1729947 :EIG00026: 0.2340540 0.2340540 0.2736212 0.2926935 0.3475229 :EIG00031: 0.3562827 0.3562827 0.3945705 0.4766751 0.5779079 :EIG00036: 0.5779079 0.6147247 0.7289527 0.7628282 0.8250485 :EIG00041: 0.8250485 0.8257699 0.9272133 1.0980725 1.1368443 :EIG00046: 1.1368443 1.1625340 1.2070700 1.2198525 1.2198525 :EIG00051: 1.3343326 1.3741162 1.5010577 1.5085685 1.5085685 :EIG00056: 1.6338621 1.6338621 1.6412175 1.7081276 1.7081276 :EIG00061: 1.7565347 1.7741724 1.8150019 1.9703996 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178326 2.00000000 :BAN00025: 25 0.140286 0.206673 2.00000000 :BAN00026: 26 0.181357 0.244932 2.00000000 :BAN00027: 27 0.208303 0.250265 2.00000000 :BAN00028: 28 0.216033 0.296825 2.00000000 :BAN00029: 29 0.222534 0.315571 2.00000000 :BAN00030: 30 0.231433 0.347524 1.95335326 :BAN00031: 31 0.286542 0.365989 1.89414360 :BAN00032: 32 0.286607 0.370027 1.86358343 :BAN00033: 33 0.322180 0.460004 0.17758015 :BAN00034: 34 0.322941 0.484490 0.11133955 :BAN00035: 35 0.402973 0.577908 0.00000000 :BAN00036: 36 0.403008 0.578044 0.00000000 :BAN00037: 37 0.614725 0.793145 0.00000000 :BAN00038: 38 0.626975 0.816268 0.00000000 :BAN00039: 39 0.691207 0.862974 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2491 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468663 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851958 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629283 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619335 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129483 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521062826 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445001975 Ry :2S 001: 2S -59.371682711 Ry :2PP001: 2P* -51.073644081 Ry :2P 001: 2P -50.156242530 Ry :3S 001: 3S -6.039826190 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.930 0.000 0.000 550.930 :1S 002: 1S -860.281487122 Ry :2S 002: 2S -108.413547472 Ry :2PP002: 2P* -96.770143777 Ry :2P 002: 2P -94.082853685 Ry :3S 002: 3S -13.170318544 Ry :3PP002: 3P* -9.259267252 Ry :3P 002: 3P -8.890212351 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983603 0.000000 14883.108390 14889.091992 :RTO002: 2 39.161522 0.000000 34991.579600 35030.741121 :RTO003: 3 13.990198 0.000000 0.000000 13.990198 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518541 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519429 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193350 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522066 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512331 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192933 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000298 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000459 :DIS : CHARGE DISTANCE ( 0.0002581 for atom 1 spin 1) 0.0001112 :BIG check (qbig,qrms,qtot) 0.860D-04 0.108D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000263 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000605 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.510D+01 :INFO : Number of Memory Steps 8 Skipping 314 :INFO : Reduction 1.0324 Expected 0.3926 Next 0.1069 All 1.0119 :INFO : Bounds 0.497D-01 0.200D+00 0.935D+00 0.497D-01 :DIRM : MEMORY 8/8 RESCALE 5.097 RED 1.032 PRED 0.393 NEXT 0.107 :INFO : DMIXM and Projections 0.497D-01 0.107D+00 :DIRP : |BROYD|= 0.305D-03 |PRATT|= 0.276D-04 ANGLE= 33.4 DEGREES :DIRB : |BROYD|= 0.763D-03 |PRATT|= 0.151D-03 ANGLE= 81.5 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521998 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512197 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304454 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.143 0.000 0.000 -151.143 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.143 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.143000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34252E+00 :EFG001: EFG = 0.46829 *10**21 V / m**2 V20 TOT/SRF= 0.40555 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23414 0.00000 0.00000 -0.23414 0.00000 0.00000 0.00000 -0.23414 0.00000 0.00000 -0.23414 0.00000 0.00000 0.00000 0.46829 0.00000 0.00000 0.46829 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59664 *10**21 V / m**2 V20 TOT/SRF= -3.98081 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29832 0.00000 0.00000 2.29832 0.00000 0.00000 0.00000 2.29832 0.00000 0.00000 2.29832 0.00000 0.00000 0.00000 -4.59664 0.00000 0.00000 -4.59664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.183 0.000 0.000 -702.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.305 0.000 0.000 -15.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556019E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556019E-02 :DEN : DENSITY INTEGRALS = -5974.764003 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522909 -3.5522909 -3.5443108 -3.5443108 -3.5427311 :EIG00006: -3.5409215 -2.9731858 -2.9728181 -2.1773544 -2.1773019 :EIG00011: -2.1767629 -2.1766080 -2.1758960 -2.1758960 -2.1757642 :EIG00016: -2.1757642 -2.1747960 -2.1747586 -0.4962526 -0.3967183 :EIG00021: -0.0044193 0.0916066 0.1378994 0.1378994 0.1729940 :EIG00026: 0.2340530 0.2340530 0.2736204 0.2926918 0.3475220 :EIG00031: 0.3562812 0.3562812 0.3945712 0.4766764 0.5779083 :EIG00036: 0.5779083 0.6147249 0.7289520 0.7628303 0.8250508 :EIG00041: 0.8250508 0.8257748 0.9272148 1.0980793 1.1368478 :EIG00046: 1.1368478 1.1625356 1.2070713 1.2198550 1.2198550 :EIG00051: 1.3343361 1.3741178 1.5010584 1.5085706 1.5085706 :EIG00056: 1.6338660 1.6338660 1.6412141 1.7081288 1.7081288 :EIG00061: 1.7565395 1.7741740 1.8150048 1.9704047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124234 0.178328 2.00000000 :BAN00025: 25 0.140286 0.206672 2.00000000 :BAN00026: 26 0.181357 0.244930 2.00000000 :BAN00027: 27 0.208303 0.250263 2.00000000 :BAN00028: 28 0.216031 0.296823 2.00000000 :BAN00029: 29 0.222531 0.315569 2.00000000 :BAN00030: 30 0.231431 0.347523 1.95335310 :BAN00031: 31 0.286539 0.365988 1.89414289 :BAN00032: 32 0.286604 0.370025 1.86358656 :BAN00033: 33 0.322177 0.460004 0.17757974 :BAN00034: 34 0.322938 0.484490 0.11133771 :BAN00035: 35 0.402972 0.577908 0.00000000 :BAN00036: 36 0.403007 0.578044 0.00000000 :BAN00037: 37 0.614725 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816268 0.00000000 :BAN00039: 39 0.691209 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152779 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2491 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.466848 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851959 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629472 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129483 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521330983 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445001594 Ry :2S 001: 2S -59.371684386 Ry :2PP001: 2P* -51.073645494 Ry :2P 001: 2P -50.156243976 Ry :3S 001: 3S -6.039828060 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.994 0.000 0.000 550.994 :1S 002: 1S -860.281524571 Ry :2S 002: 2S -108.413578888 Ry :2PP002: 2P* -96.770176314 Ry :2P 002: 2P -94.082886059 Ry :3S 002: 3S -13.170335247 Ry :3PP002: 3P* -9.259283772 Ry :3P 002: 3P -8.890228580 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983629 0.000000 14883.112288 14889.095917 :RTO002: 2 39.161690 0.000000 34991.579930 35030.741620 :RTO003: 3 13.990060 0.000000 0.000000 13.990060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518198 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519708 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512453 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193235 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521998 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512197 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192841 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002481 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000287 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000369 :DIS : CHARGE DISTANCE ( 0.0002481 for atom 1 spin 1) 0.0001046 :BIG check (qbig,qrms,qtot) 0.827D-04 0.103D-03 0.105D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000159 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000583 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.517D+01 :INFO : Number of Memory Steps 8 Skipping 315 :INFO : Reduction 0.8043 Expected 0.1069 Next 0.1056 All 0.9529 :INFO : Bounds 0.522D-01 0.200D+00 0.947D+00 0.522D-01 :DIRM : MEMORY 8/8 RESCALE 5.166 RED 0.804 PRED 0.107 NEXT 0.106 :INFO : DMIXM and Projections 0.522D-01 0.106D+00 :DIRP : |BROYD|= 0.189D-04 |PRATT|= 0.178D-04 ANGLE= 88.2 DEGREES :DIRB : |BROYD|= 0.653D-04 |PRATT|= 0.151D-03 ANGLE= 127.4 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545958 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521999 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512189 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192833 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304461 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.189 0.000 0.000 -151.189 partial forces :FOR003: 3.ATOM 15.305 0.000 0.000 -15.305 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 -151.189 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.305 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 -151.189000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.305000000 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 = 0.34252E+00 :EFG001: EFG = 0.46898 *10**21 V / m**2 V20 TOT/SRF= 0.40615 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23449 0.00000 0.00000 -0.23449 0.00000 0.00000 0.00000 -0.23449 0.00000 0.00000 -0.23449 0.00000 0.00000 0.00000 0.46898 0.00000 0.00000 0.46898 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59663 *10**21 V / m**2 V20 TOT/SRF= -3.98080 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29831 0.00000 0.00000 2.29831 0.00000 0.00000 0.00000 2.29831 0.00000 0.00000 2.29831 0.00000 0.00000 0.00000 -4.59663 0.00000 0.00000 -4.59663 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.149 0.000 0.000 -702.149 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.305 0.000 0.000 -15.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400927E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400927E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046376E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046376E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556064E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556064E-02 :DEN : DENSITY INTEGRALS = -5974.764155 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522872 -3.5522872 -3.5443071 -3.5443071 -3.5427306 :EIG00006: -3.5409210 -2.9731859 -2.9728182 -2.1773547 -2.1773021 :EIG00011: -2.1767631 -2.1766082 -2.1758963 -2.1758963 -2.1757645 :EIG00016: -2.1757645 -2.1747963 -2.1747588 -0.4962522 -0.3967181 :EIG00021: -0.0044189 0.0916087 0.1379005 0.1379005 0.1729973 :EIG00026: 0.2340539 0.2340539 0.2736211 0.2926928 0.3475258 :EIG00031: 0.3562824 0.3562824 0.3945751 0.4766766 0.5779089 :EIG00036: 0.5779089 0.6147251 0.7289537 0.7628305 0.8250513 :EIG00041: 0.8250513 0.8257748 0.9272150 1.0980792 1.1368480 :EIG00046: 1.1368480 1.1625356 1.2070713 1.2198552 1.2198552 :EIG00051: 1.3343364 1.3741180 1.5010590 1.5085709 1.5085709 :EIG00056: 1.6338662 1.6338662 1.6412147 1.7081294 1.7081294 :EIG00061: 1.7565395 1.7741741 1.8150056 1.9704047 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178328 2.00000000 :BAN00025: 25 0.140287 0.206673 2.00000000 :BAN00026: 26 0.181358 0.244931 2.00000000 :BAN00027: 27 0.208305 0.250266 2.00000000 :BAN00028: 28 0.216032 0.296824 2.00000000 :BAN00029: 29 0.222533 0.315570 2.00000000 :BAN00030: 30 0.231432 0.347527 1.95335696 :BAN00031: 31 0.286541 0.365989 1.89412834 :BAN00032: 32 0.286606 0.370026 1.86358551 :BAN00033: 33 0.322179 0.460005 0.17758857 :BAN00034: 34 0.322940 0.484491 0.11134063 :BAN00035: 35 0.402974 0.577909 0.00000000 :BAN00036: 36 0.403009 0.578045 0.00000000 :BAN00037: 37 0.614725 0.793147 0.00000000 :BAN00038: 38 0.626978 0.816269 0.00000000 :BAN00039: 39 0.691209 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152765 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2491 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465913 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851963 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629488 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129483 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521268535 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444996378 Ry :2S 001: 2S -59.371679900 Ry :2PP001: 2P* -51.073640892 Ry :2P 001: 2P -50.156239386 Ry :3S 001: 3S -6.039825284 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.976 0.000 0.000 550.976 :1S 002: 1S -860.281525105 Ry :2S 002: 2S -108.413579319 Ry :2PP002: 2P* -96.770176760 Ry :2P 002: 2P -94.082886502 Ry :3S 002: 3S -13.170335535 Ry :3PP002: 3P* -9.259284056 Ry :3P 002: 3P -8.890228861 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983625 0.000000 14883.112490 14889.096115 :RTO002: 2 39.161697 0.000000 34991.579934 35030.741631 :RTO003: 3 13.990060 0.000000 0.000000 13.990060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519574 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512499 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193258 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545958 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521999 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512189 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192833 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002614 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000326 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000399 :DIS : CHARGE DISTANCE ( 0.0002614 for atom 1 spin 1) 0.0001113 :BIG check (qbig,qrms,qtot) 0.871D-04 0.109D-03 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000163 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000619 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.524D+01 :INFO : Number of Memory Steps 8 Skipping 316 :INFO : Reduction 1.0415 Expected 0.1056 Next 0.0952 All 1.0615 :INFO : Bounds 0.492D-01 0.200D+00 0.105D+01 0.492D-01 :DIRM : MEMORY 8/8 RESCALE 5.245 RED 1.042 PRED 0.106 NEXT 0.095 :INFO : DMIXM and Projections 0.492D-01 0.952D-01 :DIRP : |BROYD|= 0.287D-04 |PRATT|= 0.174D-04 ANGLE= 97.0 DEGREES :DIRB : |BROYD|= 0.106D-03 |PRATT|= 0.151D-03 ANGLE= 130.1 DEGREES MSEC1 MIXING SCHEME WITH 0.049 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545995 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522001 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512181 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304460 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.173 0.000 0.000 -151.173 partial forces :FOR003: 3.ATOM 15.305 0.000 0.000 -15.305 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 -151.173 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.305 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 -151.173000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.305000000 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 = 0.34252E+00 :EFG001: EFG = 0.47013 *10**21 V / m**2 V20 TOT/SRF= 0.40714 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23506 0.00000 0.00000 -0.23506 0.00000 0.00000 0.00000 -0.23506 0.00000 0.00000 -0.23506 0.00000 0.00000 0.00000 0.47013 0.00000 0.00000 0.47013 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59656 *10**21 V / m**2 V20 TOT/SRF= -3.98074 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29828 0.00000 0.00000 2.29828 0.00000 0.00000 0.00000 2.29828 0.00000 0.00000 2.29828 0.00000 0.00000 0.00000 -4.59656 0.00000 0.00000 -4.59656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.096 0.000 0.000 -702.096 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.306 0.000 0.000 -15.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400949E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400949E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046391E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046391E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556125E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556125E-02 :DEN : DENSITY INTEGRALS = -5974.764424 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522808 -3.5522808 -3.5443007 -3.5443007 -3.5427296 :EIG00006: -3.5409200 -2.9731862 -2.9728186 -2.1773548 -2.1773023 :EIG00011: -2.1767633 -2.1766084 -2.1758965 -2.1758965 -2.1757646 :EIG00016: -2.1757646 -2.1747965 -2.1747590 -0.4962515 -0.3967176 :EIG00021: -0.0044183 0.0916122 0.1379023 0.1379023 0.1730028 :EIG00026: 0.2340552 0.2340552 0.2736223 0.2926944 0.3475322 :EIG00031: 0.3562844 0.3562844 0.3945817 0.4766771 0.5779100 :EIG00036: 0.5779100 0.6147254 0.7289564 0.7628309 0.8250519 :EIG00041: 0.8250519 0.8257748 0.9272153 1.0980789 1.1368483 :EIG00046: 1.1368483 1.1625357 1.2070714 1.2198556 1.2198556 :EIG00051: 1.3343369 1.3741183 1.5010600 1.5085714 1.5085714 :EIG00056: 1.6338664 1.6338664 1.6412157 1.7081304 1.7081304 :EIG00061: 1.7565394 1.7741742 1.8150071 1.9704046 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178329 2.00000000 :BAN00025: 25 0.140288 0.206675 2.00000000 :BAN00026: 26 0.181360 0.244933 2.00000000 :BAN00027: 27 0.208307 0.250270 2.00000000 :BAN00028: 28 0.216035 0.296826 2.00000000 :BAN00029: 29 0.222535 0.315571 2.00000000 :BAN00030: 30 0.231434 0.347533 1.95336349 :BAN00031: 31 0.286544 0.365991 1.89410375 :BAN00032: 32 0.286610 0.370028 1.86358376 :BAN00033: 33 0.322182 0.460007 0.17760345 :BAN00034: 34 0.322942 0.484493 0.11134556 :BAN00035: 35 0.402977 0.577910 0.00000000 :BAN00036: 36 0.403012 0.578046 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816271 0.00000000 :BAN00039: 39 0.691210 0.862977 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152743 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2490 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.464349 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851971 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629506 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129484 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521158772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444987883 Ry :2S 001: 2S -59.371672416 Ry :2PP001: 2P* -51.073633241 Ry :2P 001: 2P -50.156231751 Ry :3S 001: 3S -6.039820572 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.947 0.000 0.000 550.947 :1S 002: 1S -860.281525539 Ry :2S 002: 2S -108.413579650 Ry :2PP002: 2P* -96.770177107 Ry :2P 002: 2P -94.082886846 Ry :3S 002: 3S -13.170335748 Ry :3PP002: 3P* -9.259284264 Ry :3P 002: 3P -8.890229066 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983619 0.000000 14883.112770 14889.096389 :RTO002: 2 39.161705 0.000000 34991.579938 35030.741643 :RTO003: 3 13.990061 0.000000 0.000000 13.990061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518551 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519347 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512576 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193297 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545995 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522001 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512181 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000391 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0002844 for atom 1 spin 1) 0.0001228 :BIG check (qbig,qrms,qtot) 0.948D-04 0.119D-03 0.123D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000171 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000681 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.534D+01 :INFO : Number of Memory Steps 8 Skipping 317 :INFO : Reduction 1.0753 Expected 0.0952 Next 0.0867 All 1.0992 :INFO : Bounds 0.447D-01 0.200D+00 0.115D+01 0.447D-01 :DIRM : MEMORY 8/8 RESCALE 5.336 RED 1.075 PRED 0.095 NEXT 0.087 :INFO : DMIXM and Projections 0.447D-01 0.867D-01 :DIRP : |BROYD|= 0.342D-05 |PRATT|= 0.169D-04 ANGLE= 63.6 DEGREES :DIRB : |BROYD|= 0.137D-04 |PRATT|= 0.151D-03 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545997 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522000 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512179 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192822 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.149 0.000 0.000 -151.149 partial forces :FOR003: 3.ATOM 15.306 0.000 0.000 -15.306 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 -151.149 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.306 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 -151.149000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.306000000 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 = 0.34252E+00 :EFG001: EFG = 0.46998 *10**21 V / m**2 V20 TOT/SRF= 0.40701 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23499 0.00000 0.00000 -0.23499 0.00000 0.00000 0.00000 -0.23499 0.00000 0.00000 -0.23499 0.00000 0.00000 0.00000 0.46998 0.00000 0.00000 0.46998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59659 *10**21 V / m**2 V20 TOT/SRF= -3.98076 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29829 0.00000 0.00000 2.29829 0.00000 0.00000 0.00000 2.29829 0.00000 0.00000 2.29829 0.00000 0.00000 0.00000 -4.59659 0.00000 0.00000 -4.59659 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.102 0.000 0.000 -702.102 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.306 0.000 0.000 -15.306 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400946E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400946E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046388E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556119E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556119E-02 :DEN : DENSITY INTEGRALS = -5974.764378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522817 -3.5522817 -3.5443016 -3.5443016 -3.5427298 :EIG00006: -3.5409202 -2.9731861 -2.9728184 -2.1773549 -2.1773024 :EIG00011: -2.1767634 -2.1766085 -2.1758966 -2.1758966 -2.1757648 :EIG00016: -2.1757648 -2.1747967 -2.1747592 -0.4962516 -0.3967177 :EIG00021: -0.0044184 0.0916117 0.1379021 0.1379021 0.1730021 :EIG00026: 0.2340550 0.2340550 0.2736221 0.2926941 0.3475313 :EIG00031: 0.3562841 0.3562841 0.3945808 0.4766770 0.5779098 :EIG00036: 0.5779098 0.6147254 0.7289561 0.7628309 0.8250519 :EIG00041: 0.8250519 0.8257748 0.9272153 1.0980790 1.1368483 :EIG00046: 1.1368483 1.1625357 1.2070714 1.2198555 1.2198555 :EIG00051: 1.3343369 1.3741183 1.5010599 1.5085713 1.5085713 :EIG00056: 1.6338664 1.6338664 1.6412156 1.7081302 1.7081302 :EIG00061: 1.7565394 1.7741742 1.8150069 1.9704046 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178329 2.00000000 :BAN00025: 25 0.140288 0.206674 2.00000000 :BAN00026: 26 0.181360 0.244932 2.00000000 :BAN00027: 27 0.208307 0.250270 2.00000000 :BAN00028: 28 0.216035 0.296826 2.00000000 :BAN00029: 29 0.222535 0.315571 2.00000000 :BAN00030: 30 0.231433 0.347532 1.95336264 :BAN00031: 31 0.286544 0.365990 1.89410695 :BAN00032: 32 0.286610 0.370028 1.86358398 :BAN00033: 33 0.322181 0.460006 0.17760153 :BAN00034: 34 0.322942 0.484493 0.11134490 :BAN00035: 35 0.402977 0.577910 0.00000000 :BAN00036: 36 0.403011 0.578046 0.00000000 :BAN00037: 37 0.614725 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816270 0.00000000 :BAN00039: 39 0.691210 0.862977 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152746 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2490 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.464543 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851970 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629502 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129484 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521177192 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444988815 Ry :2S 001: 2S -59.371673348 Ry :2PP001: 2P* -51.073634178 Ry :2P 001: 2P -50.156232687 Ry :3S 001: 3S -6.039821232 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.950 0.000 0.000 550.950 :1S 002: 1S -860.281525771 Ry :2S 002: 2S -108.413579858 Ry :2PP002: 2P* -96.770177319 Ry :2P 002: 2P -94.082887058 Ry :3S 002: 3S -13.170335898 Ry :3PP002: 3P* -9.259284414 Ry :3P 002: 3P -8.890229214 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983620 0.000000 14883.112751 14889.096371 :RTO002: 2 39.161706 0.000000 34991.579942 35030.741648 :RTO003: 3 13.990061 0.000000 0.000000 13.990061 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518519 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519377 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512567 :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= 6.7545997 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522000 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512179 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192822 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002811 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000385 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0002811 for atom 1 spin 1) 0.0001212 :BIG check (qbig,qrms,qtot) 0.937D-04 0.117D-03 0.121D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000169 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000672 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.543D+01 :INFO : Number of Memory Steps 8 Skipping 318 :INFO : Reduction 0.9892 Expected 0.0867 Next 0.0829 All 0.9875 :INFO : Bounds 0.453D-01 0.200D+00 0.121D+01 0.453D-01 :DIRM : MEMORY 8/8 RESCALE 5.431 RED 0.989 PRED 0.087 NEXT 0.083 :INFO : DMIXM and Projections 0.453D-01 0.829D-01 :DIRP : |BROYD|= 0.580D-04 |PRATT|= 0.172D-04 ANGLE= 118.6 DEGREES :DIRB : |BROYD|= 0.227D-03 |PRATT|= 0.151D-03 ANGLE= 130.7 DEGREES MSEC1 MIXING SCHEME WITH 0.045 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545880 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512233 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192797 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304455 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.152 0.000 0.000 -151.152 partial forces :FOR003: 3.ATOM 15.306 0.000 0.000 -15.306 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 -151.152 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.306 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 -151.152000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.306000000 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 = 0.34252E+00 :EFG001: EFG = 0.47222 *10**21 V / m**2 V20 TOT/SRF= 0.40895 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23611 0.00000 0.00000 -0.23611 0.00000 0.00000 0.00000 -0.23611 0.00000 0.00000 -0.23611 0.00000 0.00000 0.00000 0.47222 0.00000 0.00000 0.47222 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59608 *10**21 V / m**2 V20 TOT/SRF= -3.98033 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29804 0.00000 0.00000 2.29804 0.00000 0.00000 0.00000 2.29804 0.00000 0.00000 2.29804 0.00000 0.00000 0.00000 -4.59608 0.00000 0.00000 -4.59608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.054 0.000 0.000 -702.054 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401030E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401030E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046405E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046405E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556227E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556227E-02 :DEN : DENSITY INTEGRALS = -5974.765063 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522698 -3.5522698 -3.5442896 -3.5442896 -3.5427268 :EIG00006: -3.5409172 -2.9731880 -2.9728204 -2.1773511 -2.1772986 :EIG00011: -2.1767596 -2.1766047 -2.1758930 -2.1758930 -2.1757611 :EIG00016: -2.1757611 -2.1747931 -2.1747556 -0.4962499 -0.3967160 :EIG00021: -0.0044170 0.0916179 0.1379058 0.1379058 0.1730121 :EIG00026: 0.2340580 0.2340580 0.2736251 0.2926978 0.3475431 :EIG00031: 0.3562881 0.3562881 0.3945930 0.4766786 0.5779128 :EIG00036: 0.5779128 0.6147262 0.7289607 0.7628320 0.8250530 :EIG00041: 0.8250530 0.8257749 0.9272158 1.0980784 1.1368484 :EIG00046: 1.1368484 1.1625363 1.2070724 1.2198565 1.2198565 :EIG00051: 1.3343380 1.3741187 1.5010616 1.5085726 1.5085726 :EIG00056: 1.6338665 1.6338665 1.6412164 1.7081315 1.7081315 :EIG00061: 1.7565397 1.7741738 1.8150096 1.9704045 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178332 2.00000000 :BAN00025: 25 0.140290 0.206678 2.00000000 :BAN00026: 26 0.181364 0.244936 2.00000000 :BAN00027: 27 0.208311 0.250278 2.00000000 :BAN00028: 28 0.216040 0.296830 2.00000000 :BAN00029: 29 0.222539 0.315574 2.00000000 :BAN00030: 30 0.231436 0.347544 1.95337398 :BAN00031: 31 0.286550 0.365994 1.89406429 :BAN00032: 32 0.286617 0.370031 1.86358137 :BAN00033: 33 0.322187 0.460010 0.17762650 :BAN00034: 34 0.322948 0.484496 0.11135387 :BAN00035: 35 0.402983 0.577913 0.00000000 :BAN00036: 36 0.403018 0.578049 0.00000000 :BAN00037: 37 0.614726 0.793149 0.00000000 :BAN00038: 38 0.626979 0.816273 0.00000000 :BAN00039: 39 0.691211 0.862978 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152704 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2490 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.461950 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629541 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619338 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129487 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520882584 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444980414 Ry :2S 001: 2S -59.371662346 Ry :2PP001: 2P* -51.073623449 Ry :2P 001: 2P -50.156221936 Ry :3S 001: 3S -6.039811868 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.911 0.000 0.000 550.911 :1S 002: 1S -860.281520705 Ry :2S 002: 2S -108.413575295 Ry :2PP002: 2P* -96.770172681 Ry :2P 002: 2P -94.082882428 Ry :3S 002: 3S -13.170332061 Ry :3PP002: 3P* -9.259280590 Ry :3P 002: 3P -8.890225406 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983618 0.000000 14883.112950 14889.096568 :RTO002: 2 39.161663 0.000000 34991.579860 35030.741523 :RTO003: 3 13.990070 0.000000 0.000000 13.990070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518985 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518962 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512664 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193377 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545880 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512233 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192797 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000432 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000540 :DIS : CHARGE DISTANCE ( 0.0003319 for atom 1 spin 1) 0.0001430 :BIG check (qbig,qrms,qtot) 0.111D-03 0.138D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000194 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000794 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.554D+01 :INFO : Number of Memory Steps 8 Skipping 319 :INFO : Reduction 1.1639 Expected 0.0829 Next 0.0728 All 1.1805 :INFO : Bounds 0.384D-01 0.200D+00 0.137D+01 0.384D-01 :DIRM : MEMORY 8/8 RESCALE 5.537 RED 1.164 PRED 0.083 NEXT 0.073 :INFO : DMIXM and Projections 0.384D-01 0.728D-01 :DIRP : |BROYD|= 0.716D-05 |PRATT|= 0.171D-04 ANGLE= 94.2 DEGREES :DIRB : |BROYD|= 0.134D-04 |PRATT|= 0.151D-03 ANGLE= 67.2 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545874 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522030 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512232 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192801 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.143 0.000 0.000 -151.143 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.143 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.143000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34252E+00 :EFG001: EFG = 0.47215 *10**21 V / m**2 V20 TOT/SRF= 0.40890 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23608 0.00000 0.00000 -0.23608 0.00000 0.00000 0.00000 -0.23608 0.00000 0.00000 -0.23608 0.00000 0.00000 0.00000 0.47215 0.00000 0.00000 0.47215 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59609 *10**21 V / m**2 V20 TOT/SRF= -3.98033 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29804 0.00000 0.00000 2.29804 0.00000 0.00000 0.00000 2.29804 0.00000 0.00000 2.29804 0.00000 0.00000 0.00000 -4.59609 0.00000 0.00000 -4.59609 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.062 0.000 0.000 -702.062 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401019E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401019E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556205E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556205E-02 :DEN : DENSITY INTEGRALS = -5974.764996 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522704 -3.5522704 -3.5442902 -3.5442902 -3.5427271 :EIG00006: -3.5409175 -2.9731877 -2.9728200 -2.1773516 -2.1772991 :EIG00011: -2.1767600 -2.1766052 -2.1758934 -2.1758934 -2.1757616 :EIG00016: -2.1757616 -2.1747935 -2.1747561 -0.4962501 -0.3967162 :EIG00021: -0.0044171 0.0916176 0.1379055 0.1379055 0.1730115 :EIG00026: 0.2340578 0.2340578 0.2736249 0.2926975 0.3475425 :EIG00031: 0.3562878 0.3562878 0.3945924 0.4766786 0.5779125 :EIG00036: 0.5779125 0.6147261 0.7289604 0.7628319 0.8250529 :EIG00041: 0.8250529 0.8257748 0.9272158 1.0980785 1.1368483 :EIG00046: 1.1368483 1.1625364 1.2070723 1.2198564 1.2198564 :EIG00051: 1.3343380 1.3741186 1.5010614 1.5085725 1.5085725 :EIG00056: 1.6338665 1.6338665 1.6412163 1.7081314 1.7081314 :EIG00061: 1.7565396 1.7741737 1.8150095 1.9704046 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178331 2.00000000 :BAN00025: 25 0.140290 0.206678 2.00000000 :BAN00026: 26 0.181364 0.244936 2.00000000 :BAN00027: 27 0.208311 0.250277 2.00000000 :BAN00028: 28 0.216039 0.296830 2.00000000 :BAN00029: 29 0.222539 0.315574 2.00000000 :BAN00030: 30 0.231436 0.347543 1.95337238 :BAN00031: 31 0.286550 0.365994 1.89406216 :BAN00032: 32 0.286617 0.370031 1.86357894 :BAN00033: 33 0.322187 0.460010 0.17762309 :BAN00034: 34 0.322947 0.484496 0.11135223 :BAN00035: 35 0.402983 0.577913 0.00000000 :BAN00036: 36 0.403018 0.578049 0.00000000 :BAN00037: 37 0.614726 0.793149 0.00000000 :BAN00038: 38 0.626979 0.816273 0.00000000 :BAN00039: 39 0.691211 0.862978 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3391 1.2490 1.2233 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.462025 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851979 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629535 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619337 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129487 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520905554 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444981295 Ry :2S 001: 2S -59.371663110 Ry :2PP001: 2P* -51.073624230 Ry :2P 001: 2P -50.156222715 Ry :3S 001: 3S -6.039812402 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.916 0.000 0.000 550.916 :1S 002: 1S -860.281521695 Ry :2S 002: 2S -108.413576173 Ry :2PP002: 2P* -96.770173582 Ry :2P 002: 2P -94.082883326 Ry :3S 002: 3S -13.170332561 Ry :3PP002: 3P* -9.259281086 Ry :3P 002: 3P -8.890225894 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983619 0.000000 14883.112891 14889.096509 :RTO002: 2 39.161666 0.000000 34991.579879 35030.741546 :RTO003: 3 13.990068 0.000000 0.000000 13.990068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518958 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512659 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193371 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545874 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522030 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512232 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192801 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003296 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000532 :DIS : CHARGE DISTANCE ( 0.0003296 for atom 1 spin 1) 0.0001419 :BIG check (qbig,qrms,qtot) 0.110D-03 0.137D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000194 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000788 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.565D+01 :INFO : Number of Memory Steps 8 Skipping 320 :INFO : Reduction 0.9954 Expected 0.0728 Next 0.0499 All 0.9932 :INFO : Bounds 0.386D-01 0.200D+00 0.200D+01 0.386D-01 :DIRM : MEMORY 8/8 RESCALE 5.650 RED 0.995 PRED 0.073 NEXT 0.050 :INFO : DMIXM and Projections 0.386D-01 0.499D-01 :DIRP : |BROYD|= 0.346D-03 |PRATT|= 0.175D-04 ANGLE= 39.2 DEGREES :DIRB : |BROYD|= 0.140D-02 |PRATT|= 0.151D-03 ANGLE= 46.2 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546887 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521793 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511894 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.146 0.000 0.000 -151.146 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.146 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.146000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34252E+00 :EFG001: EFG = 0.45711 *10**21 V / m**2 V20 TOT/SRF= 0.39587 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 0.45711 0.00000 0.00000 0.45711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59996 *10**21 V / m**2 V20 TOT/SRF= -3.98368 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29998 0.00000 0.00000 2.29998 0.00000 0.00000 0.00000 2.29998 0.00000 0.00000 2.29998 0.00000 0.00000 0.00000 -4.59996 0.00000 0.00000 -4.59996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.257 0.000 0.000 -702.257 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400833E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400833E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046306E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046306E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556189E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556189E-02 :DEN : DENSITY INTEGRALS = -5974.761728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523455 -3.5523455 -3.5443658 -3.5443658 -3.5427406 :EIG00006: -3.5409311 -2.9731807 -2.9728131 -2.1773639 -2.1773114 :EIG00011: -2.1767724 -2.1766175 -2.1759047 -2.1759047 -2.1757729 :EIG00016: -2.1757729 -2.1748045 -2.1747670 -0.4962570 -0.3967231 :EIG00021: -0.0044251 0.0915795 0.1378856 0.1378856 0.1729492 :EIG00026: 0.2340425 0.2340425 0.2736092 0.2926789 0.3474679 :EIG00031: 0.3562655 0.3562655 0.3945154 0.4766697 0.5778972 :EIG00036: 0.5778972 0.6147229 0.7289329 0.7628272 0.8250461 :EIG00041: 0.8250461 0.8257784 0.9272135 1.0980816 1.1368498 :EIG00046: 1.1368498 1.1625308 1.2070664 1.2198519 1.2198519 :EIG00051: 1.3343325 1.3741191 1.5010529 1.5085657 1.5085657 :EIG00056: 1.6338669 1.6338669 1.6412133 1.7081247 1.7081247 :EIG00061: 1.7565401 1.7741790 1.8149931 1.9704046 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124215 0.178320 2.00000000 :BAN00025: 25 0.140277 0.206657 2.00000000 :BAN00026: 26 0.181341 0.244917 2.00000000 :BAN00027: 27 0.208286 0.250227 2.00000000 :BAN00028: 28 0.216010 0.296806 2.00000000 :BAN00029: 29 0.222514 0.315559 2.00000000 :BAN00030: 30 0.231423 0.347469 1.95329863 :BAN00031: 31 0.286510 0.365973 1.89435253 :BAN00032: 32 0.286572 0.370010 1.86359535 :BAN00033: 33 0.322154 0.459988 0.17745805 :BAN00034: 34 0.322914 0.484476 0.11129544 :BAN00035: 35 0.402944 0.577897 0.00000000 :BAN00036: 36 0.402979 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862973 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152967 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3390 1.2493 1.2234 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1504 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.479973 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.629432 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619287 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129469 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522450922 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445028200 Ry :2S 001: 2S -59.371729593 Ry :2PP001: 2P* -51.073688605 Ry :2P 001: 2P -50.156287271 Ry :3S 001: 3S -6.039869616 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.111 0.000 0.000 551.111 :1S 002: 1S -860.281528759 Ry :2S 002: 2S -108.413582756 Ry :2PP002: 2P* -96.770180068 Ry :2P 002: 2P -94.082889824 Ry :3S 002: 3S -13.170344358 Ry :3PP002: 3P* -9.259292901 Ry :3P 002: 3P -8.890237803 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983623 0.000000 14883.113421 14889.097045 :RTO002: 2 39.161852 0.000000 34991.579853 35030.741705 :RTO003: 3 13.990038 0.000000 0.000000 13.990038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516105 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521588 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511983 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192872 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546887 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521793 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511894 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000178 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000071 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000178 for atom 1 spin 1) 0.0000093 :BIG check (qbig,qrms,qtot) 0.594D-05 0.793D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000034 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000031 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.557D+01 :INFO : Number of Memory Steps 8 Skipping 321 :INFO : Reduction 0.1263 Expected 0.0499 Next 0.9811 All 0.0441 :INFO : Bounds 0.773D-01 0.200D+00 0.102D+00 0.773D-01 :DIRM : MEMORY 8/8 RESCALE 5.566 RED 0.126 PRED 0.050 NEXT 0.981 :INFO : DMIXM and Projections 0.773D-01 0.981D+00 :DIRP : |BROYD|= 0.967D-05 |PRATT|= 0.600D-05 ANGLE= 34.4 DEGREES :DIRB : |BROYD|= 0.255D-04 |PRATT|= 0.133D-04 ANGLE= 38.7 DEGREES MSEC1 MIXING SCHEME WITH 0.077 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546924 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521774 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511896 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192868 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304503 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.146 0.000 0.000 -151.146 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.146 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.146000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34252E+00 :EFG001: EFG = 0.45701 *10**21 V / m**2 V20 TOT/SRF= 0.39578 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22850 0.00000 0.00000 -0.22850 0.00000 0.00000 0.00000 -0.22850 0.00000 0.00000 -0.22850 0.00000 0.00000 0.00000 0.45701 0.00000 0.00000 0.45701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59999 *10**21 V / m**2 V20 TOT/SRF= -3.98371 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30000 0.00000 0.00000 2.30000 0.00000 0.00000 0.00000 2.30000 0.00000 0.00000 2.30000 0.00000 0.00000 0.00000 -4.59999 0.00000 0.00000 -4.59999 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.291 0.000 0.000 -702.291 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400840E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400840E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046320E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046320E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556207E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556207E-02 :DEN : DENSITY INTEGRALS = -5974.761693 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523476 -3.5523476 -3.5443679 -3.5443679 -3.5427425 :EIG00006: -3.5409329 -2.9731806 -2.9728130 -2.1773632 -2.1773106 :EIG00011: -2.1767716 -2.1766167 -2.1759039 -2.1759039 -2.1757721 :EIG00016: -2.1757721 -2.1748038 -2.1747663 -0.4962572 -0.3967231 :EIG00021: -0.0044252 0.0915783 0.1378845 0.1378845 0.1729473 :EIG00026: 0.2340417 0.2340417 0.2736081 0.2926773 0.3474659 :EIG00031: 0.3562643 0.3562643 0.3945133 0.4766698 0.5778967 :EIG00036: 0.5778967 0.6147228 0.7289320 0.7628269 0.8250461 :EIG00041: 0.8250461 0.8257783 0.9272135 1.0980821 1.1368498 :EIG00046: 1.1368498 1.1625306 1.2070666 1.2198519 1.2198519 :EIG00051: 1.3343326 1.3741191 1.5010529 1.5085658 1.5085658 :EIG00056: 1.6338670 1.6338670 1.6412126 1.7081243 1.7081243 :EIG00061: 1.7565401 1.7741787 1.8149928 1.9704049 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140277 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250226 2.00000000 :BAN00028: 28 0.216008 0.296804 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329578 :BAN00031: 31 0.286509 0.365972 1.89435303 :BAN00032: 32 0.286570 0.370009 1.86359358 :BAN00033: 33 0.322152 0.459987 0.17745261 :BAN00034: 34 0.322913 0.484476 0.11129223 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152979 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3390 1.2493 1.2234 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1504 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480018 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.629414 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129469 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522486366 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9461692181 = 26.1218167226 sum_i Sigma_oo(i)*n(i)/2= 81.5916178856 *n/2= 81.5994871663 :EORB -0.684025181834 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445029502 Ry :2S 001: 2S -59.371731346 Ry :2PP001: 2P* -51.073690299 Ry :2P 001: 2P -50.156288971 Ry :3S 001: 3S -6.039871677 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.133 0.000 0.000 551.133 :1S 002: 1S -860.281527353 Ry :2S 002: 2S -108.413581475 Ry :2PP002: 2P* -96.770178761 Ry :2P 002: 2P -94.082888520 Ry :3S 002: 3S -13.170343560 Ry :3PP002: 3P* -9.259292110 Ry :3P 002: 3P -8.890237024 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983631 0.000000 14883.113506 14889.097137 :RTO002: 2 39.161845 0.000000 34991.579824 35030.741669 :RTO003: 3 13.990038 0.000000 0.000000 13.990038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515988 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521717 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511937 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192849 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546924 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521774 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511896 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192868 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000154 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000154 for atom 1 spin 1) 0.0000073 :BIG check (qbig,qrms,qtot) 0.512D-05 0.655D-05 0.731D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000028 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000031 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.521D+01 :INFO : Number of Memory Steps 8 Skipping 322 :INFO : Reduction 0.9035 Expected 0.9811 Next 0.7619 All 0.9523 :INFO : Bounds 0.811D-01 0.200D+00 0.131D+00 0.811D-01 :DIRM : MEMORY 8/8 RESCALE 5.211 RED 0.903 PRED 0.981 NEXT 0.762 :INFO : DMIXM and Projections 0.811D-01 0.762D+00 :DIRP : |BROYD|= 0.135D-04 |PRATT|= 0.485D-05 ANGLE= 47.7 DEGREES :DIRB : |BROYD|= 0.479D-04 |PRATT|= 0.132D-04 ANGLE= 45.7 DEGREES MSEC1 MIXING SCHEME WITH 0.081 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546927 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511910 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304505 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.158 0.000 0.000 -151.158 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.158 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.158000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34252E+00 :EFG001: EFG = 0.45736 *10**21 V / m**2 V20 TOT/SRF= 0.39609 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22868 0.00000 0.00000 -0.22868 0.00000 0.00000 0.00000 -0.22868 0.00000 0.00000 -0.22868 0.00000 0.00000 0.00000 0.45736 0.00000 0.00000 0.45736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59984 *10**21 V / m**2 V20 TOT/SRF= -3.98358 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29992 0.00000 0.00000 2.29992 0.00000 0.00000 0.00000 2.29992 0.00000 0.00000 2.29992 0.00000 0.00000 0.00000 -4.59984 0.00000 0.00000 -4.59984 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.324 0.000 0.000 -702.324 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400847E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400847E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556221E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556221E-02 :DEN : DENSITY INTEGRALS = -5974.761819 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523468 -3.5523468 -3.5443671 -3.5443671 -3.5427436 :EIG00006: -3.5409341 -2.9731813 -2.9728136 -2.1773617 -2.1773092 :EIG00011: -2.1767702 -2.1766153 -2.1759025 -2.1759025 -2.1757707 :EIG00016: -2.1757707 -2.1748023 -2.1747648 -0.4962571 -0.3967228 :EIG00021: -0.0044250 0.0915787 0.1378841 0.1378841 0.1729478 :EIG00026: 0.2340416 0.2340416 0.2736076 0.2926765 0.3474667 :EIG00031: 0.3562640 0.3562640 0.3945141 0.4766703 0.5778969 :EIG00036: 0.5778969 0.6147229 0.7289323 0.7628267 0.8250464 :EIG00041: 0.8250464 0.8257780 0.9272136 1.0980825 1.1368497 :EIG00046: 1.1368497 1.1625306 1.2070671 1.2198521 1.2198521 :EIG00051: 1.3343329 1.3741190 1.5010532 1.5085662 1.5085662 :EIG00056: 1.6338672 1.6338672 1.6412121 1.7081242 1.7081242 :EIG00061: 1.7565400 1.7741781 1.8149931 1.9704053 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140277 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250226 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347468 1.95329715 :BAN00031: 31 0.286508 0.365971 1.89434749 :BAN00032: 32 0.286570 0.370009 1.86359467 :BAN00033: 33 0.322151 0.459988 0.17745643 :BAN00034: 34 0.322912 0.484476 0.11129273 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402978 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153075 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465603 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623596 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522122739 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445028084 Ry :2S 001: 2S -59.371729910 Ry :2PP001: 2P* -51.073688844 Ry :2P 001: 2P -50.156287518 Ry :3S 001: 3S -6.039871460 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.153 0.000 0.000 551.153 :1S 002: 1S -860.281525020 Ry :2S 002: 2S -108.413579373 Ry :2PP002: 2P* -96.770176618 Ry :2P 002: 2P -94.082886383 Ry :3S 002: 3S -13.170342035 Ry :3PP002: 3P* -9.259290596 Ry :3P 002: 3P -8.890235523 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983605 0.000000 14883.113547 14889.097152 :RTO002: 2 39.162367 0.000000 34991.579784 35030.742151 :RTO003: 3 13.990038 0.000000 0.000000 13.990038 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513888 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512342 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546927 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511910 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002056 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000408 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000300 :DIS : CHARGE DISTANCE ( 0.0002056 for atom 1 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.685D-04 0.864D-04 0.921D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000222 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000492 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.520D+01 :INFO : Number of Memory Steps 8 Skipping 323 :INFO : Reduction 12.7143 Expected 0.7619 Next 0.0533 All 15.2461 :INFO : Bounds 0.406D-01 0.200D+00 0.188D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 5.200 RED 12.714 PRED 0.762 NEXT 0.053 :INFO : DMIXM and Projections 0.406D-01 0.533D-01 :DIRP : |BROYD|= 0.949D-05 |PRATT|= 0.194D-04 ANGLE= 101.5 DEGREES :DIRB : |BROYD|= 0.329D-04 |PRATT|= 0.100D-03 ANGLE= 102.1 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521770 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511897 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.171 0.000 0.000 -151.171 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45723 *10**21 V / m**2 V20 TOT/SRF= 0.39598 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22862 0.00000 0.00000 -0.22862 0.00000 0.00000 0.00000 -0.22862 0.00000 0.00000 -0.22862 0.00000 0.00000 0.00000 0.45723 0.00000 0.00000 0.45723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59998 *10**21 V / m**2 V20 TOT/SRF= -3.98370 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 -4.59998 0.00000 0.00000 -4.59998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.299 0.000 0.000 -702.299 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.313 0.000 0.000 -15.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400850E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400850E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046326E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046326E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556225E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556225E-02 :DEN : DENSITY INTEGRALS = -5974.761732 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523469 -3.5523469 -3.5443672 -3.5443672 -3.5427429 :EIG00006: -3.5409333 -2.9731805 -2.9728129 -2.1773630 -2.1773104 :EIG00011: -2.1767714 -2.1766165 -2.1759037 -2.1759037 -2.1757719 :EIG00016: -2.1757719 -2.1748036 -2.1747661 -0.4962572 -0.3967230 :EIG00021: -0.0044251 0.0915787 0.1378845 0.1378845 0.1729479 :EIG00026: 0.2340418 0.2340418 0.2736080 0.2926772 0.3474666 :EIG00031: 0.3562644 0.3562644 0.3945140 0.4766700 0.5778968 :EIG00036: 0.5778968 0.6147229 0.7289323 0.7628268 0.8250463 :EIG00041: 0.8250463 0.8257783 0.9272136 1.0980823 1.1368499 :EIG00046: 1.1368499 1.1625306 1.2070668 1.2198520 1.2198520 :EIG00051: 1.3343327 1.3741191 1.5010531 1.5085660 1.5085660 :EIG00056: 1.6338671 1.6338671 1.6412125 1.7081244 1.7081244 :EIG00061: 1.7565401 1.7741786 1.8149930 1.9704051 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124215 0.178320 2.00000000 :BAN00025: 25 0.140277 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250226 2.00000000 :BAN00028: 28 0.216009 0.296804 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329621 :BAN00031: 31 0.286509 0.365972 1.89434788 :BAN00032: 32 0.286570 0.370009 1.86359271 :BAN00033: 33 0.322152 0.459988 0.17745391 :BAN00034: 34 0.322913 0.484476 0.11129222 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402978 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153072 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465872 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851950 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623616 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522138510 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445028501 Ry :2S 001: 2S -59.371730434 Ry :2PP001: 2P* -51.073689367 Ry :2P 001: 2P -50.156288041 Ry :3S 001: 3S -6.039871307 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.138 0.000 0.000 551.138 :1S 002: 1S -860.281527196 Ry :2S 002: 2S -108.413581302 Ry :2PP002: 2P* -96.770178591 Ry :2P 002: 2P -94.082888349 Ry :3S 002: 3S -13.170343360 Ry :3PP002: 3P* -9.259291911 Ry :3P 002: 3P -8.890236824 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983599 0.000000 14883.113586 14889.097185 :RTO002: 2 39.162380 0.000000 34991.579816 35030.742197 :RTO003: 3 13.990034 0.000000 0.000000 13.990034 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513902 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522643 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512361 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192540 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521770 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511897 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002067 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000297 :DIS : CHARGE DISTANCE ( 0.0002067 for atom 1 spin 1) 0.0000931 :BIG check (qbig,qrms,qtot) 0.689D-04 0.870D-04 0.931D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000492 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.508D+01 :INFO : Number of Memory Steps 8 Skipping 324 :INFO : Reduction 1.0063 Expected 0.0533 Next 0.0416 All 1.0014 :INFO : Bounds 0.405D-01 0.200D+00 0.240D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 5.083 RED 1.006 PRED 0.053 NEXT 0.042 :INFO : DMIXM and Projections 0.405D-01 0.416D-01 :DIRP : |BROYD|= 0.160D-04 |PRATT|= 0.192D-04 ANGLE= 89.2 DEGREES :DIRB : |BROYD|= 0.522D-04 |PRATT|= 0.100D-03 ANGLE= 86.3 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546912 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521762 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192867 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304445 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.161 0.000 0.000 -151.161 partial forces :FOR003: 3.ATOM 15.313 0.000 0.000 -15.313 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 -151.161 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.313 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 -151.161000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.313000000 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 = 0.34252E+00 :EFG001: EFG = 0.45720 *10**21 V / m**2 V20 TOT/SRF= 0.39595 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22860 0.00000 0.00000 -0.22860 0.00000 0.00000 0.00000 -0.22860 0.00000 0.00000 -0.22860 0.00000 0.00000 0.00000 0.45720 0.00000 0.00000 0.45720 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59975 *10**21 V / m**2 V20 TOT/SRF= -3.98350 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29988 0.00000 0.00000 2.29988 0.00000 0.00000 0.00000 2.29988 0.00000 0.00000 2.29988 0.00000 0.00000 0.00000 -4.59975 0.00000 0.00000 -4.59975 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.334 0.000 0.000 -702.334 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400834E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400834E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046364E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046364E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556198E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556198E-02 :DEN : DENSITY INTEGRALS = -5974.761839 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523471 -3.5523471 -3.5443674 -3.5443674 -3.5427435 :EIG00006: -3.5409339 -2.9731819 -2.9728143 -2.1773613 -2.1773088 :EIG00011: -2.1767698 -2.1766149 -2.1759021 -2.1759021 -2.1757703 :EIG00016: -2.1757703 -2.1748019 -2.1747645 -0.4962572 -0.3967229 :EIG00021: -0.0044250 0.0915785 0.1378840 0.1378840 0.1729475 :EIG00026: 0.2340415 0.2340415 0.2736076 0.2926765 0.3474664 :EIG00031: 0.3562640 0.3562640 0.3945138 0.4766702 0.5778968 :EIG00036: 0.5778968 0.6147229 0.7289321 0.7628266 0.8250463 :EIG00041: 0.8250463 0.8257778 0.9272136 1.0980824 1.1368496 :EIG00046: 1.1368496 1.1625306 1.2070671 1.2198520 1.2198520 :EIG00051: 1.3343328 1.3741189 1.5010532 1.5085662 1.5085662 :EIG00056: 1.6338671 1.6338671 1.6412120 1.7081241 1.7081241 :EIG00061: 1.7565399 1.7741780 1.8149930 1.9704053 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140276 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250225 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329710 :BAN00031: 31 0.286508 0.365971 1.89435000 :BAN00032: 32 0.286570 0.370009 1.86359554 :BAN00033: 33 0.322151 0.459987 0.17745616 :BAN00034: 34 0.322912 0.484476 0.11129284 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465746 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623585 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522122533 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445028202 Ry :2S 001: 2S -59.371729925 Ry :2PP001: 2P* -51.073688870 Ry :2P 001: 2P -50.156287542 Ry :3S 001: 3S -6.039871599 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.159 0.000 0.000 551.159 :1S 002: 1S -860.281524215 Ry :2S 002: 2S -108.413578690 Ry :2PP002: 2P* -96.770175914 Ry :2P 002: 2P -94.082885682 Ry :3S 002: 3S -13.170341625 Ry :3PP002: 3P* -9.259290191 Ry :3P 002: 3P -8.890235124 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983606 0.000000 14883.113437 14889.097043 :RTO002: 2 39.162363 0.000000 34991.579776 35030.742138 :RTO003: 3 13.990042 0.000000 0.000000 13.990042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522680 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192536 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546912 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521762 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192867 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002057 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000403 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0002057 for atom 1 spin 1) 0.0000921 :BIG check (qbig,qrms,qtot) 0.686D-04 0.865D-04 0.921D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000223 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000493 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.497D+01 :INFO : Number of Memory Steps 8 Skipping 325 :INFO : Reduction 0.9964 Expected 0.0416 Next 0.0421 All 1.0004 :INFO : Bounds 0.405D-01 0.200D+00 0.238D+01 0.405D-01 :DIRM : MEMORY 8/8 RESCALE 4.970 RED 0.996 PRED 0.042 NEXT 0.042 :INFO : DMIXM and Projections 0.405D-01 0.421D-01 :DIRP : |BROYD|= 0.497D-05 |PRATT|= 0.186D-04 ANGLE= 88.0 DEGREES :DIRB : |BROYD|= 0.967D-05 |PRATT|= 0.100D-03 ANGLE= 92.8 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546896 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521765 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192869 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.175 0.000 0.000 -151.175 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.175 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.175000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45718 *10**21 V / m**2 V20 TOT/SRF= 0.39593 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22859 0.00000 0.00000 -0.22859 0.00000 0.00000 0.00000 -0.22859 0.00000 0.00000 -0.22859 0.00000 0.00000 0.00000 0.45718 0.00000 0.00000 0.45718 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59971 *10**21 V / m**2 V20 TOT/SRF= -3.98347 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29986 0.00000 0.00000 2.29986 0.00000 0.00000 0.00000 2.29986 0.00000 0.00000 2.29986 0.00000 0.00000 0.00000 -4.59971 0.00000 0.00000 -4.59971 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.338 0.000 0.000 -702.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400828E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400828E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046365E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046365E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556183E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556183E-02 :DEN : DENSITY INTEGRALS = -5974.761836 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523472 -3.5523472 -3.5443674 -3.5443674 -3.5427433 :EIG00006: -3.5409338 -2.9731820 -2.9728144 -2.1773613 -2.1773087 :EIG00011: -2.1767697 -2.1766149 -2.1759021 -2.1759021 -2.1757703 :EIG00016: -2.1757703 -2.1748019 -2.1747644 -0.4962572 -0.3967229 :EIG00021: -0.0044250 0.0915784 0.1378840 0.1378840 0.1729474 :EIG00026: 0.2340415 0.2340415 0.2736076 0.2926765 0.3474664 :EIG00031: 0.3562640 0.3562640 0.3945137 0.4766702 0.5778968 :EIG00036: 0.5778968 0.6147228 0.7289320 0.7628266 0.8250463 :EIG00041: 0.8250463 0.8257777 0.9272135 1.0980824 1.1368495 :EIG00046: 1.1368495 1.1625306 1.2070671 1.2198520 1.2198520 :EIG00051: 1.3343327 1.3741189 1.5010531 1.5085662 1.5085662 :EIG00056: 1.6338670 1.6338670 1.6412120 1.7081240 1.7081240 :EIG00061: 1.7565399 1.7741780 1.8149930 1.9704052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140276 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250225 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222512 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329706 :BAN00031: 31 0.286508 0.365971 1.89435034 :BAN00032: 32 0.286570 0.370009 1.86359560 :BAN00033: 33 0.322151 0.459987 0.17745596 :BAN00034: 34 0.322912 0.484476 0.11129285 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465789 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623583 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522121967 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445028661 Ry :2S 001: 2S -59.371730096 Ry :2PP001: 2P* -51.073689078 Ry :2P 001: 2P -50.156287747 Ry :3S 001: 3S -6.039871571 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.161 0.000 0.000 551.161 :1S 002: 1S -860.281524191 Ry :2S 002: 2S -108.413578680 Ry :2PP002: 2P* -96.770175904 Ry :2P 002: 2P -94.082885672 Ry :3S 002: 3S -13.170341562 Ry :3PP002: 3P* -9.259290128 Ry :3P 002: 3P -8.890235061 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983606 0.000000 14883.113375 14889.096981 :RTO002: 2 39.162361 0.000000 34991.579777 35030.742138 :RTO003: 3 13.990043 0.000000 0.000000 13.990043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513891 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522677 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546896 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521765 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192869 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002052 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000399 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000304 :DIS : CHARGE DISTANCE ( 0.0002052 for atom 1 spin 1) 0.0000919 :BIG check (qbig,qrms,qtot) 0.684D-04 0.862D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000223 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000492 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 326 :INFO : Reduction 0.9991 Expected 0.0421 Next 0.0395 All 0.9987 :INFO : Bounds 0.406D-01 0.200D+00 0.253D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 4.858 RED 0.999 PRED 0.042 NEXT 0.040 :INFO : DMIXM and Projections 0.406D-01 0.395D-01 :DIRP : |BROYD|= 0.122D-04 |PRATT|= 0.182D-04 ANGLE= 103.5 DEGREES :DIRB : |BROYD|= 0.265D-04 |PRATT|= 0.100D-03 ANGLE= 97.7 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546944 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.177 0.000 0.000 -151.177 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.177 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45712 *10**21 V / m**2 V20 TOT/SRF= 0.39588 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 0.45712 0.00000 0.00000 0.45712 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59981 *10**21 V / m**2 V20 TOT/SRF= -3.98355 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29990 0.00000 0.00000 2.29990 0.00000 0.00000 0.00000 2.29990 0.00000 0.00000 2.29990 0.00000 0.00000 0.00000 -4.59981 0.00000 0.00000 -4.59981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.326 0.000 0.000 -702.326 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400835E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400835E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556215E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556215E-02 :DEN : DENSITY INTEGRALS = -5974.761854 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523472 -3.5523472 -3.5443674 -3.5443674 -3.5427434 :EIG00006: -3.5409338 -2.9731821 -2.9728144 -2.1773615 -2.1773089 :EIG00011: -2.1767699 -2.1766150 -2.1759022 -2.1759022 -2.1757704 :EIG00016: -2.1757704 -2.1748020 -2.1747646 -0.4962572 -0.3967229 :EIG00021: -0.0044250 0.0915786 0.1378841 0.1378841 0.1729475 :EIG00026: 0.2340415 0.2340415 0.2736076 0.2926766 0.3474664 :EIG00031: 0.3562641 0.3562641 0.3945137 0.4766702 0.5778968 :EIG00036: 0.5778968 0.6147229 0.7289322 0.7628266 0.8250463 :EIG00041: 0.8250463 0.8257779 0.9272136 1.0980824 1.1368497 :EIG00046: 1.1368497 1.1625304 1.2070670 1.2198520 1.2198520 :EIG00051: 1.3343328 1.3741190 1.5010533 1.5085662 1.5085662 :EIG00056: 1.6338671 1.6338671 1.6412122 1.7081242 1.7081242 :EIG00061: 1.7565399 1.7741781 1.8149930 1.9704052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140276 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250226 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329690 :BAN00031: 31 0.286508 0.365971 1.89434984 :BAN00032: 32 0.286570 0.370009 1.86359504 :BAN00033: 33 0.322151 0.459987 0.17745576 :BAN00034: 34 0.322912 0.484476 0.11129266 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153073 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465782 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623586 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999994 :SUM : SUM OF EIGENVALUES = -94.522126212 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445026894 Ry :2S 001: 2S -59.371729331 Ry :2PP001: 2P* -51.073688182 Ry :2P 001: 2P -50.156286863 Ry :3S 001: 3S -6.039871597 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.157 0.000 0.000 551.157 :1S 002: 1S -860.281524068 Ry :2S 002: 2S -108.413578558 Ry :2PP002: 2P* -96.770175774 Ry :2P 002: 2P -94.082885543 Ry :3S 002: 3S -13.170341737 Ry :3PP002: 3P* -9.259290304 Ry :3P 002: 3P -8.890235241 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983604 0.000000 14883.113501 14889.097105 :RTO002: 2 39.162367 0.000000 34991.579773 35030.742140 :RTO003: 3 13.990043 0.000000 0.000000 13.990043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522653 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546944 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002055 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000416 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000302 :DIS : CHARGE DISTANCE ( 0.0002055 for atom 1 spin 1) 0.0000924 :BIG check (qbig,qrms,qtot) 0.685D-04 0.865D-04 0.924D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000226 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000491 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 327 :INFO : Reduction 1.0068 Expected 0.0395 Next 0.0396 All 0.9990 :INFO : Bounds 0.406D-01 0.200D+00 0.253D+01 0.406D-01 :DIRM : MEMORY 8/8 RESCALE 4.749 RED 1.007 PRED 0.040 NEXT 0.040 :INFO : DMIXM and Projections 0.406D-01 0.396D-01 :DIRP : |BROYD|= 0.170D-05 |PRATT|= 0.181D-04 ANGLE= 84.6 DEGREES :DIRB : |BROYD|= 0.288D-05 |PRATT|= 0.999D-04 ANGLE= 84.5 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304448 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.169 0.000 0.000 -151.169 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.169 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.169000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45711 *10**21 V / m**2 V20 TOT/SRF= 0.39587 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 0.45711 0.00000 0.00000 0.45711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59982 *10**21 V / m**2 V20 TOT/SRF= -3.98356 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29991 0.00000 0.00000 2.29991 0.00000 0.00000 0.00000 2.29991 0.00000 0.00000 2.29991 0.00000 0.00000 0.00000 -4.59982 0.00000 0.00000 -4.59982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.328 0.000 0.000 -702.328 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046369E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046369E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556221E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556221E-02 :DEN : DENSITY INTEGRALS = -5974.761853 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523474 -3.5523474 -3.5443676 -3.5443676 -3.5427435 :EIG00006: -3.5409340 -2.9731820 -2.9728144 -2.1773614 -2.1773088 :EIG00011: -2.1767698 -2.1766149 -2.1759021 -2.1759021 -2.1757703 :EIG00016: -2.1757703 -2.1748019 -2.1747645 -0.4962571 -0.3967228 :EIG00021: -0.0044250 0.0915785 0.1378840 0.1378840 0.1729474 :EIG00026: 0.2340415 0.2340415 0.2736075 0.2926765 0.3474662 :EIG00031: 0.3562640 0.3562640 0.3945136 0.4766702 0.5778968 :EIG00036: 0.5778968 0.6147229 0.7289322 0.7628266 0.8250463 :EIG00041: 0.8250463 0.8257779 0.9272136 1.0980825 1.1368497 :EIG00046: 1.1368497 1.1625304 1.2070670 1.2198520 1.2198520 :EIG00051: 1.3343328 1.3741190 1.5010533 1.5085662 1.5085662 :EIG00056: 1.6338672 1.6338672 1.6412122 1.7081242 1.7081242 :EIG00061: 1.7565399 1.7741781 1.8149930 1.9704053 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140276 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250225 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329699 :BAN00031: 31 0.286508 0.365971 1.89435124 :BAN00032: 32 0.286570 0.370009 1.86359573 :BAN00033: 33 0.322151 0.459987 0.17745599 :BAN00034: 34 0.322912 0.484476 0.11129276 :BAN00035: 35 0.402942 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465798 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623588 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522125772 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445027076 Ry :2S 001: 2S -59.371729533 Ry :2PP001: 2P* -51.073688382 Ry :2P 001: 2P -50.156287064 Ry :3S 001: 3S -6.039871769 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.158 0.000 0.000 551.158 :1S 002: 1S -860.281523891 Ry :2S 002: 2S -108.413578395 Ry :2PP002: 2P* -96.770175607 Ry :2P 002: 2P -94.082885376 Ry :3S 002: 3S -13.170341631 Ry :3PP002: 3P* -9.259290199 Ry :3P 002: 3P -8.890235138 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983605 0.000000 14883.113521 14889.097126 :RTO002: 2 39.162367 0.000000 34991.579769 35030.742136 :RTO003: 3 13.990043 0.000000 0.000000 13.990043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513874 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522687 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512337 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192534 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192865 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002076 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000414 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000303 :DIS : CHARGE DISTANCE ( 0.0002076 for atom 1 spin 1) 0.0000931 :BIG check (qbig,qrms,qtot) 0.692D-04 0.873D-04 0.931D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000495 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.465D+01 :INFO : Number of Memory Steps 8 Skipping 328 :INFO : Reduction 1.0003 Expected 0.0396 Next 0.0389 All 1.0078 :INFO : Bounds 0.403D-01 0.200D+00 0.257D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 4.648 RED 1.000 PRED 0.040 NEXT 0.039 :INFO : DMIXM and Projections 0.403D-01 0.389D-01 :DIRP : |BROYD|= 0.639D-06 |PRATT|= 0.174D-04 ANGLE= 79.3 DEGREES :DIRB : |BROYD|= 0.162D-05 |PRATT|= 0.999D-04 ANGLE= 69.2 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546948 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521757 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.170 0.000 0.000 -151.170 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.170 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45711 *10**21 V / m**2 V20 TOT/SRF= 0.39587 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22855 0.00000 0.00000 -0.22855 0.00000 0.00000 0.00000 -0.22855 0.00000 0.00000 -0.22855 0.00000 0.00000 0.00000 0.45711 0.00000 0.00000 0.45711 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59981 *10**21 V / m**2 V20 TOT/SRF= -3.98355 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29991 0.00000 0.00000 2.29991 0.00000 0.00000 0.00000 2.29991 0.00000 0.00000 2.29991 0.00000 0.00000 0.00000 -4.59981 0.00000 0.00000 -4.59981 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.327 0.000 0.000 -702.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400841E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400841E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046371E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046371E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556224E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556224E-02 :DEN : DENSITY INTEGRALS = -5974.761862 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523472 -3.5523472 -3.5443675 -3.5443675 -3.5427433 :EIG00006: -3.5409338 -2.9731821 -2.9728145 -2.1773613 -2.1773088 :EIG00011: -2.1767698 -2.1766149 -2.1759021 -2.1759021 -2.1757703 :EIG00016: -2.1757703 -2.1748019 -2.1747644 -0.4962571 -0.3967228 :EIG00021: -0.0044250 0.0915786 0.1378841 0.1378841 0.1729475 :EIG00026: 0.2340416 0.2340416 0.2736076 0.2926766 0.3474664 :EIG00031: 0.3562641 0.3562641 0.3945137 0.4766702 0.5778969 :EIG00036: 0.5778969 0.6147229 0.7289322 0.7628266 0.8250464 :EIG00041: 0.8250464 0.8257779 0.9272136 1.0980824 1.1368497 :EIG00046: 1.1368497 1.1625304 1.2070670 1.2198521 1.2198521 :EIG00051: 1.3343328 1.3741191 1.5010533 1.5085662 1.5085662 :EIG00056: 1.6338672 1.6338672 1.6412122 1.7081242 1.7081242 :EIG00061: 1.7565399 1.7741782 1.8149930 1.9704052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140276 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250226 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329678 :BAN00031: 31 0.286508 0.365972 1.89434992 :BAN00032: 32 0.286570 0.370009 1.86359490 :BAN00033: 33 0.322151 0.459987 0.17745548 :BAN00034: 34 0.322912 0.484476 0.11129256 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465805 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851948 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623590 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -94.522120559 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445026994 Ry :2S 001: 2S -59.371729391 Ry :2PP001: 2P* -51.073688248 Ry :2P 001: 2P -50.156286928 Ry :3S 001: 3S -6.039871593 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.157 0.000 0.000 551.157 :1S 002: 1S -860.281523865 Ry :2S 002: 2S -108.413578369 Ry :2PP002: 2P* -96.770175581 Ry :2P 002: 2P -94.082885351 Ry :3S 002: 3S -13.170341607 Ry :3PP002: 3P* -9.259290175 Ry :3P 002: 3P -8.890235114 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983605 0.000000 14883.113511 14889.097115 :RTO002: 2 39.162366 0.000000 34991.579773 35030.742139 :RTO003: 3 13.990044 0.000000 0.000000 13.990044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513886 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522682 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512340 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192537 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546948 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521757 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002072 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000417 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000300 :DIS : CHARGE DISTANCE ( 0.0002072 for atom 1 spin 1) 0.0000929 :BIG check (qbig,qrms,qtot) 0.691D-04 0.871D-04 0.929D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000494 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.455D+01 :INFO : Number of Memory Steps 8 Skipping 329 :INFO : Reduction 0.9987 Expected 0.0389 Next 0.0388 All 0.9983 :INFO : Bounds 0.404D-01 0.200D+00 0.258D+01 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 4.553 RED 0.999 PRED 0.039 NEXT 0.039 :INFO : DMIXM and Projections 0.404D-01 0.388D-01 :DIRP : |BROYD|= 0.499D-06 |PRATT|= 0.171D-04 ANGLE= 106.0 DEGREES :DIRB : |BROYD|= 0.120D-05 |PRATT|= 0.998D-04 ANGLE= 119.8 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521756 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192864 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.170 0.000 0.000 -151.170 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.170 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45710 *10**21 V / m**2 V20 TOT/SRF= 0.39586 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22855 0.00000 0.00000 -0.22855 0.00000 0.00000 0.00000 -0.22855 0.00000 0.00000 -0.22855 0.00000 0.00000 0.00000 0.45710 0.00000 0.00000 0.45710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59982 *10**21 V / m**2 V20 TOT/SRF= -3.98356 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29991 0.00000 0.00000 2.29991 0.00000 0.00000 0.00000 2.29991 0.00000 0.00000 2.29991 0.00000 0.00000 0.00000 -4.59982 0.00000 0.00000 -4.59982 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.327 0.000 0.000 -702.327 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046370E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046370E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556222E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556222E-02 :DEN : DENSITY INTEGRALS = -5974.761856 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523473 -3.5523473 -3.5443675 -3.5443675 -3.5427434 :EIG00006: -3.5409339 -2.9731821 -2.9728144 -2.1773614 -2.1773088 :EIG00011: -2.1767698 -2.1766149 -2.1759021 -2.1759021 -2.1757703 :EIG00016: -2.1757703 -2.1748020 -2.1747645 -0.4962571 -0.3967228 :EIG00021: -0.0044250 0.0915785 0.1378841 0.1378841 0.1729474 :EIG00026: 0.2340415 0.2340415 0.2736076 0.2926766 0.3474663 :EIG00031: 0.3562640 0.3562640 0.3945136 0.4766702 0.5778968 :EIG00036: 0.5778968 0.6147229 0.7289322 0.7628266 0.8250463 :EIG00041: 0.8250463 0.8257779 0.9272136 1.0980824 1.1368497 :EIG00046: 1.1368497 1.1625304 1.2070670 1.2198520 1.2198520 :EIG00051: 1.3343328 1.3741191 1.5010533 1.5085662 1.5085662 :EIG00056: 1.6338672 1.6338672 1.6412122 1.7081242 1.7081242 :EIG00061: 1.7565399 1.7741782 1.8149930 1.9704052 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124214 0.178320 2.00000000 :BAN00025: 25 0.140276 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250225 2.00000000 :BAN00028: 28 0.216008 0.296803 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231422 0.347467 1.95329688 :BAN00031: 31 0.286508 0.365971 1.89435067 :BAN00032: 32 0.286570 0.370009 1.86359534 :BAN00033: 33 0.322151 0.459987 0.17745573 :BAN00034: 34 0.322912 0.484476 0.11129266 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153076 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465808 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623589 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522123910 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445027039 Ry :2S 001: 2S -59.371729473 Ry :2PP001: 2P* -51.073688325 Ry :2P 001: 2P -50.156287007 Ry :3S 001: 3S -6.039871690 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.158 0.000 0.000 551.158 :1S 002: 1S -860.281523901 Ry :2S 002: 2S -108.413578403 Ry :2PP002: 2P* -96.770175616 Ry :2P 002: 2P -94.082885385 Ry :3S 002: 3S -13.170341635 Ry :3PP002: 3P* -9.259290203 Ry :3P 002: 3P -8.890235142 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983605 0.000000 14883.113514 14889.097119 :RTO002: 2 39.162367 0.000000 34991.579769 35030.742136 :RTO003: 3 13.990044 0.000000 0.000000 13.990044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522683 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512339 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521756 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511905 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192864 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002073 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000302 :DIS : CHARGE DISTANCE ( 0.0002073 for atom 1 spin 1) 0.0000930 :BIG check (qbig,qrms,qtot) 0.691D-04 0.872D-04 0.930D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000225 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000495 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.486D+01 :INFO : Number of Memory Steps 8 Skipping 330 :INFO : Reduction 1.0009 Expected 0.0388 Next 0.0379 All 1.0006 :INFO : Bounds 0.403D-01 0.200D+00 0.264D+01 0.403D-01 :DIRM : MEMORY 8/8 RESCALE 4.856 RED 1.001 PRED 0.039 NEXT 0.038 :INFO : DMIXM and Projections 0.403D-01 0.379D-01 :DIRP : |BROYD|= 0.143D-04 |PRATT|= 0.182D-04 ANGLE= 84.8 DEGREES :DIRB : |BROYD|= 0.199D-04 |PRATT|= 0.100D-03 ANGLE= 96.6 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547015 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521747 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192851 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304446 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.169 0.000 0.000 -151.169 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.169 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.169000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34252E+00 :EFG001: EFG = 0.45713 *10**21 V / m**2 V20 TOT/SRF= 0.39589 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 -0.22856 0.00000 0.00000 -0.22856 0.00000 0.00000 0.00000 0.45713 0.00000 0.00000 0.45713 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59987 *10**21 V / m**2 V20 TOT/SRF= -3.98361 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29994 0.00000 0.00000 2.29994 0.00000 0.00000 0.00000 2.29994 0.00000 0.00000 2.29994 0.00000 0.00000 0.00000 -4.59987 0.00000 0.00000 -4.59987 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.325 0.000 0.000 -702.325 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400858E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400858E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046383E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046383E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556269E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556269E-02 :DEN : DENSITY INTEGRALS = -5974.761870 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37077 -0.60357 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523472 -3.5523472 -3.5443675 -3.5443675 -3.5427434 :EIG00006: -3.5409338 -2.9731825 -2.9728148 -2.1773611 -2.1773086 :EIG00011: -2.1767696 -2.1766147 -2.1759019 -2.1759019 -2.1757701 :EIG00016: -2.1757701 -2.1748017 -2.1747642 -0.4962567 -0.3967224 :EIG00021: -0.0044247 0.0915789 0.1378844 0.1378844 0.1729477 :EIG00026: 0.2340419 0.2340419 0.2736077 0.2926768 0.3474664 :EIG00031: 0.3562643 0.3562643 0.3945138 0.4766705 0.5778971 :EIG00036: 0.5778971 0.6147232 0.7289325 0.7628269 0.8250467 :EIG00041: 0.8250467 0.8257784 0.9272139 1.0980826 1.1368501 :EIG00046: 1.1368501 1.1625305 1.2070672 1.2198523 1.2198523 :EIG00051: 1.3343331 1.3741195 1.5010537 1.5085665 1.5085665 :EIG00056: 1.6338675 1.6338675 1.6412127 1.7081246 1.7081246 :EIG00061: 1.7565402 1.7741786 1.8149933 1.9704054 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124215 0.178320 2.00000000 :BAN00025: 25 0.140277 0.206656 2.00000000 :BAN00026: 26 0.181340 0.244916 2.00000000 :BAN00027: 27 0.208285 0.250226 2.00000000 :BAN00028: 28 0.216008 0.296804 2.00000000 :BAN00029: 29 0.222513 0.315557 2.00000000 :BAN00030: 30 0.231423 0.347467 1.95329604 :BAN00031: 31 0.286509 0.365972 1.89434860 :BAN00032: 32 0.286570 0.370009 1.86359353 :BAN00033: 33 0.322151 0.459988 0.17745425 :BAN00034: 34 0.322912 0.484476 0.11129172 :BAN00035: 35 0.402943 0.577897 0.00000000 :BAN00036: 36 0.402977 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793144 0.00000000 :BAN00038: 38 0.626973 0.816259 0.00000000 :BAN00039: 39 0.691203 0.862973 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1455 4.3358 0.0000 1.3395 1.2492 1.2234 2.4093 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.465794 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851947 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623591 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619254 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129439 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522111065 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445027499 Ry :2S 001: 2S -59.371729853 Ry :2PP001: 2P* -51.073688722 Ry :2P 001: 2P -50.156287402 Ry :3S 001: 3S -6.039871674 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.158 0.000 0.000 551.158 :1S 002: 1S -860.281523715 Ry :2S 002: 2S -108.413578149 Ry :2PP002: 2P* -96.770175372 Ry :2P 002: 2P -94.082885140 Ry :3S 002: 3S -13.170341380 Ry :3PP002: 3P* -9.259289948 Ry :3P 002: 3P -8.890234888 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983602 0.000000 14883.113564 14889.097166 :RTO002: 2 39.162367 0.000000 34991.579587 35030.741953 :RTO003: 3 13.990046 0.000000 0.000000 13.990046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513866 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522693 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512335 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192535 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547015 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521747 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192851 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002097 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000422 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000290 :DIS : CHARGE DISTANCE ( 0.0002097 for atom 1 spin 1) 0.0000936 :BIG check (qbig,qrms,qtot) 0.699D-04 0.881D-04 0.936D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000224 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000499 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 331 :INFO : Reduction 1.0027 Expected 0.0379 Next 0.5125 All 1.0079 :INFO : Bounds 0.400D-01 0.200D+00 0.195D+00 0.400D-01 :DIRM : MEMORY 8/8 RESCALE 5.119 RED 1.003 PRED 0.038 NEXT 0.513 :INFO : DMIXM and Projections 0.400D-01 0.513D+00 :DIRP : |BROYD|= 0.794D-03 |PRATT|= 0.190D-04 ANGLE= 88.1 DEGREES :DIRB : |BROYD|= 0.138D-02 |PRATT|= 0.100D-03 ANGLE= 65.4 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7542332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522656 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512689 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193489 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304447 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.167 0.000 0.000 -151.167 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.167 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.167000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34248E+00 :EFG001: EFG = 0.45708 *10**21 V / m**2 V20 TOT/SRF= 0.39584 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22854 0.00000 0.00000 -0.22854 0.00000 0.00000 0.00000 -0.22854 0.00000 0.00000 -0.22854 0.00000 0.00000 0.00000 0.45708 0.00000 0.00000 0.45708 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14769E+00 :EFG002: EFG = -4.59510 *10**21 V / m**2 V20 TOT/SRF= -3.97947 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29755 0.00000 0.00000 2.29755 0.00000 0.00000 0.00000 2.29755 0.00000 0.00000 2.29755 0.00000 0.00000 0.00000 -4.59510 0.00000 0.00000 -4.59510 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 0.05378 0.00000 0.00000 0.05378 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.065 0.000 0.000 -702.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.321 0.000 0.000 -15.321 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400630E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400630E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045742E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045742E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554467E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554467E-02 :DEN : DENSITY INTEGRALS = -5974.763967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37069 -0.60351 -0.76718 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00284 0.67831 -0.67547 v5,v5c,v5x 0.00284 0.67831 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523011 -3.5523011 -3.5443209 -3.5443209 -3.5426981 :EIG00006: -3.5408884 -2.9731754 -2.9728078 -2.1773650 -2.1773125 :EIG00011: -2.1767734 -2.1766185 -2.1759072 -2.1759072 -2.1757754 :EIG00016: -2.1757754 -2.1748073 -2.1747699 -0.4962759 -0.3967403 :EIG00021: -0.0044387 0.0915825 0.1378935 0.1378935 0.1729716 :EIG00026: 0.2340404 0.2340404 0.2736275 0.2927035 0.3475032 :EIG00031: 0.3562782 0.3562782 0.3945528 0.4766565 0.5778996 :EIG00036: 0.5778996 0.6147049 0.7289321 0.7628206 0.8250278 :EIG00041: 0.8250278 0.8257590 0.9271988 1.0980611 1.1368278 :EIG00046: 1.1368278 1.1625228 1.2070529 1.2198361 1.2198361 :EIG00051: 1.3343157 1.3740960 1.5010345 1.5085495 1.5085495 :EIG00056: 1.6338447 1.6338447 1.6411953 1.7081101 1.7081101 :EIG00061: 1.7565244 1.7741599 1.8149829 1.9703869 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124211 0.178308 2.00000000 :BAN00025: 25 0.140274 0.206667 2.00000000 :BAN00026: 26 0.181341 0.244920 2.00000000 :BAN00027: 27 0.208285 0.250251 2.00000000 :BAN00028: 28 0.216027 0.296833 2.00000000 :BAN00029: 29 0.222511 0.315572 2.00000000 :BAN00030: 30 0.231409 0.347504 1.95333659 :BAN00031: 31 0.286538 0.365982 1.89423434 :BAN00032: 32 0.286600 0.370019 1.86357947 :BAN00033: 33 0.322185 0.459995 0.17750577 :BAN00034: 34 0.322946 0.484472 0.11134384 :BAN00035: 35 0.402972 0.577900 0.00000000 :BAN00036: 36 0.403006 0.578035 0.00000000 :BAN00037: 37 0.614705 0.793129 0.00000000 :BAN00038: 38 0.626962 0.816249 0.00000000 :BAN00039: 39 0.691198 0.862955 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152748 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3394 1.2491 1.2233 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.466689 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852043 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.623983 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129463 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521473727 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9440674658 = 26.1216392241 sum_i Sigma_oo(i)*n(i)/2= 81.5904890407 *n/2= 81.599260291 :EORB -0.684300783692 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964985 Ry :2S 001: 2S -59.371658679 Ry :2PP001: 2P* -51.073618175 Ry :2P 001: 2P -50.156216804 Ry :3S 001: 3S -6.039822382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.889 0.000 0.000 550.889 :1S 002: 1S -860.281518670 Ry :2S 002: 2S -108.413578507 Ry :2PP002: 2P* -96.770174834 Ry :2P 002: 2P -94.082884728 Ry :3S 002: 3S -13.170345346 Ry :3PP002: 3P* -9.259293943 Ry :3P 002: 3P -8.890238930 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983636 0.000000 14883.110402 14889.094038 :RTO002: 2 39.162239 0.000000 34991.594642 35030.756881 :RTO003: 3 13.989991 0.000000 0.000000 13.989991 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513295 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193078 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7542332 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522656 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512689 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193489 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002460 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000541 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000383 :DIS : CHARGE DISTANCE ( 0.0002460 for atom 1 spin 1) 0.0001128 :BIG check (qbig,qrms,qtot) 0.820D-04 0.104D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88447 DISTAN 0.0000531 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000548 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.482D+01 :INFO : Number of Memory Steps 8 Skipping 332 :INFO : Reduction 1.8464 Expected 0.5125 Next 0.5160 All 1.1614 :INFO : Bounds 0.345D-01 0.200D+00 0.194D+00 0.345D-01 :DIRM : MEMORY 8/8 RESCALE 4.824 RED 1.846 PRED 0.513 NEXT 0.516 :INFO : DMIXM and Projections 0.345D-01 0.516D+00 :DIRP : |BROYD|= 0.426D-03 |PRATT|= 0.365D-04 ANGLE= 30.0 DEGREES :DIRB : |BROYD|= 0.744D-03 |PRATT|= 0.100D-03 ANGLE= 59.1 DEGREES MSEC1 MIXING SCHEME WITH 0.034 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544947 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522128 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512273 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193126 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304367 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.176 0.000 0.000 -151.176 partial forces :FOR003: 3.ATOM 15.321 0.000 0.000 -15.321 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 -151.176 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.321 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 -151.176000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.321000000 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 = 0.34250E+00 :EFG001: EFG = 0.45668 *10**21 V / m**2 V20 TOT/SRF= 0.39549 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22834 0.00000 0.00000 -0.22834 0.00000 0.00000 0.00000 -0.22834 0.00000 0.00000 -0.22834 0.00000 0.00000 0.00000 0.45668 0.00000 0.00000 0.45668 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59761 *10**21 V / m**2 V20 TOT/SRF= -3.98165 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29880 0.00000 0.00000 2.29880 0.00000 0.00000 0.00000 2.29880 0.00000 0.00000 2.29880 0.00000 0.00000 0.00000 -4.59761 0.00000 0.00000 -4.59761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.238 0.000 0.000 -702.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400761E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400761E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046088E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046088E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555500E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555500E-02 :DEN : DENSITY INTEGRALS = -5974.762818 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46602 v5,v5c,v5x -1.37074 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523290 -3.5523290 -3.5443490 -3.5443490 -3.5427235 :EIG00006: -3.5409139 -2.9731788 -2.9728112 -2.1773611 -2.1773085 :EIG00011: -2.1767695 -2.1766146 -2.1759025 -2.1759025 -2.1757707 :EIG00016: -2.1757707 -2.1748025 -2.1747650 -0.4962649 -0.3967296 :EIG00021: -0.0044308 0.0915790 0.1378879 0.1378879 0.1729561 :EIG00026: 0.2340411 0.2340411 0.2736164 0.2926882 0.3474803 :EIG00031: 0.3562698 0.3562698 0.3945287 0.4766648 0.5778985 :EIG00036: 0.5778985 0.6147154 0.7289315 0.7628245 0.8250384 :EIG00041: 0.8250384 0.8257705 0.9272075 1.0980738 1.1368404 :EIG00046: 1.1368404 1.1625275 1.2070616 1.2198456 1.2198456 :EIG00051: 1.3343259 1.3741094 1.5010451 1.5085594 1.5085594 :EIG00056: 1.6338577 1.6338577 1.6412043 1.7081178 1.7081178 :EIG00061: 1.7565339 1.7741704 1.8149885 1.9703979 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124212 0.178315 2.00000000 :BAN00025: 25 0.140276 0.206661 2.00000000 :BAN00026: 26 0.181340 0.244918 2.00000000 :BAN00027: 27 0.208285 0.250235 2.00000000 :BAN00028: 28 0.216016 0.296816 2.00000000 :BAN00029: 29 0.222511 0.315564 2.00000000 :BAN00030: 30 0.231416 0.347481 1.95331203 :BAN00031: 31 0.286520 0.365976 1.89431131 :BAN00032: 32 0.286582 0.370013 1.86359087 :BAN00033: 33 0.322165 0.459991 0.17747229 :BAN00034: 34 0.322926 0.484474 0.11131349 :BAN00035: 35 0.402955 0.577899 0.00000000 :BAN00036: 36 0.402989 0.578034 0.00000000 :BAN00037: 37 0.614715 0.793138 0.00000000 :BAN00038: 38 0.626969 0.816255 0.00000000 :BAN00039: 39 0.691201 0.862965 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152917 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3391 1.2496 1.2228 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468174 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625227 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129475 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521861499 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455757302 = 26.1218258829 sum_i Sigma_oo(i)*n(i)/2= 81.591643399 *n/2= 81.6018742275 :EORB -0.684463314506 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445002232 Ry :2S 001: 2S -59.371700076 Ry :2PP001: 2P* -51.073659304 Ry :2P 001: 2P -50.156257954 Ry :3S 001: 3S -6.039851332 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.052 0.000 0.000 551.052 :1S 002: 1S -860.281519916 Ry :2S 002: 2S -108.413576788 Ry :2PP002: 2P* -96.770173619 Ry :2P 002: 2P -94.082883442 Ry :3S 002: 3S -13.170341389 Ry :3PP002: 3P* -9.259289973 Ry :3P 002: 3P -8.890234930 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983630 0.000000 14883.112179 14889.095810 :RTO002: 2 39.162287 0.000000 34991.586119 35030.748406 :RTO003: 3 13.990023 0.000000 0.000000 13.990023 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515594 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521095 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512828 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544947 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522128 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512273 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193126 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000722 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0000722 for atom 1 spin 1) 0.0000512 :BIG check (qbig,qrms,qtot) 0.241D-04 0.381D-04 0.512D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88475 DISTAN 0.0000329 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000366 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 333 :INFO : Reduction 0.6446 Expected 0.5160 Next 0.6386 All 0.6621 :INFO : Bounds 0.520D-01 0.200D+00 0.157D+00 0.520D-01 :DIRM : MEMORY 8/8 RESCALE 4.608 RED 0.645 PRED 0.516 NEXT 0.639 :INFO : DMIXM and Projections 0.520D-01 0.639D+00 :DIRP : |BROYD|= 0.361D-04 |PRATT|= 0.327D-04 ANGLE= 31.0 DEGREES :DIRB : |BROYD|= 0.622D-04 |PRATT|= 0.994D-04 ANGLE= 38.6 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522076 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193095 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.186 0.000 0.000 -151.186 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.186 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.186000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34250E+00 :EFG001: EFG = 0.45631 *10**21 V / m**2 V20 TOT/SRF= 0.39518 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22815 0.00000 0.00000 -0.22815 0.00000 0.00000 0.00000 -0.22815 0.00000 0.00000 -0.22815 0.00000 0.00000 0.00000 0.45631 0.00000 0.00000 0.45631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59764 *10**21 V / m**2 V20 TOT/SRF= -3.98167 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29882 0.00000 0.00000 2.29882 0.00000 0.00000 0.00000 2.29882 0.00000 0.00000 2.29882 0.00000 0.00000 0.00000 -4.59764 0.00000 0.00000 -4.59764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.262 0.000 0.000 -702.262 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400762E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400762E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046137E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046137E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555583E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555583E-02 :DEN : DENSITY INTEGRALS = -5974.762800 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46602 v5,v5c,v5x -1.37074 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523322 -3.5523322 -3.5443523 -3.5443523 -3.5427251 :EIG00006: -3.5409155 -2.9731792 -2.9728116 -2.1773591 -2.1773065 :EIG00011: -2.1767675 -2.1766126 -2.1759005 -2.1759005 -2.1757687 :EIG00016: -2.1757687 -2.1748005 -2.1747630 -0.4962638 -0.3967283 :EIG00021: -0.0044301 0.0915780 0.1378873 0.1378873 0.1729535 :EIG00026: 0.2340412 0.2340412 0.2736156 0.2926870 0.3474774 :EIG00031: 0.3562690 0.3562690 0.3945255 0.4766658 0.5778989 :EIG00036: 0.5778989 0.6147164 0.7289310 0.7628250 0.8250391 :EIG00041: 0.8250391 0.8257717 0.9272084 1.0980750 1.1368413 :EIG00046: 1.1368413 1.1625281 1.2070628 1.2198466 1.2198466 :EIG00051: 1.3343269 1.3741106 1.5010459 1.5085604 1.5085604 :EIG00056: 1.6338587 1.6338587 1.6412046 1.7081182 1.7081182 :EIG00061: 1.7565349 1.7741712 1.8149888 1.9703991 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124212 0.178316 2.00000000 :BAN00025: 25 0.140276 0.206660 2.00000000 :BAN00026: 26 0.181340 0.244917 2.00000000 :BAN00027: 27 0.208285 0.250233 2.00000000 :BAN00028: 28 0.216014 0.296814 2.00000000 :BAN00029: 29 0.222510 0.315563 2.00000000 :BAN00030: 30 0.231417 0.347478 1.95330850 :BAN00031: 31 0.286518 0.365975 1.89432326 :BAN00032: 32 0.286580 0.370012 1.86359270 :BAN00033: 33 0.322163 0.459990 0.17746558 :BAN00034: 34 0.322924 0.484475 0.11130996 :BAN00035: 35 0.402953 0.577899 0.00000000 :BAN00036: 36 0.402988 0.578035 0.00000000 :BAN00037: 37 0.614716 0.793139 0.00000000 :BAN00038: 38 0.626970 0.816255 0.00000000 :BAN00039: 39 0.691201 0.862965 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152939 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3391 1.2496 1.2228 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468613 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851987 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625217 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129474 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521868716 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455757302 = 26.1218258829 sum_i Sigma_oo(i)*n(i)/2= 81.591643399 *n/2= 81.6018742275 :EORB -0.684463314506 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445006089 Ry :2S 001: 2S -59.371703746 Ry :2PP001: 2P* -51.073663010 Ry :2P 001: 2P -50.156261657 Ry :3S 001: 3S -6.039854134 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.067 0.000 0.000 551.067 :1S 002: 1S -860.281518102 Ry :2S 002: 2S -108.413574889 Ry :2PP002: 2P* -96.770171744 Ry :2P 002: 2P -94.082881563 Ry :3S 002: 3S -13.170339361 Ry :3PP002: 3P* -9.259287950 Ry :3P 002: 3P -8.890232907 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983639 0.000000 14883.112272 14889.095910 :RTO002: 2 39.162263 0.000000 34991.585413 35030.747677 :RTO003: 3 13.990026 0.000000 0.000000 13.990026 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515399 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521311 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512740 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192746 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522076 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193095 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000581 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000429 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000313 :DIS : CHARGE DISTANCE ( 0.0000581 for atom 1 spin 1) 0.0000441 :BIG check (qbig,qrms,qtot) 0.194D-04 0.321D-04 0.441D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88478 DISTAN 0.0000304 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000349 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 334 :INFO : Reduction 0.9392 Expected 0.6386 Next 0.3508 All 0.9514 :INFO : Bounds 0.547D-01 0.200D+00 0.285D+00 0.547D-01 :DIRM : MEMORY 8/8 RESCALE 4.428 RED 0.939 PRED 0.639 NEXT 0.351 :INFO : DMIXM and Projections 0.547D-01 0.351D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.305D-04 ANGLE= 45.7 DEGREES :DIRB : |BROYD|= 0.629D-03 |PRATT|= 0.990D-04 ANGLE= 39.3 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544481 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522020 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512652 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193087 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304617 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.195 0.000 0.000 -151.195 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.195 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.195000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34249E+00 :EFG001: EFG = 0.45189 *10**21 V / m**2 V20 TOT/SRF= 0.39135 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22594 0.00000 0.00000 -0.22594 0.00000 0.00000 0.00000 -0.22594 0.00000 0.00000 -0.22594 0.00000 0.00000 0.00000 0.45189 0.00000 0.00000 0.45189 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59517 *10**21 V / m**2 V20 TOT/SRF= -3.97954 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29759 0.00000 0.00000 2.29759 0.00000 0.00000 0.00000 2.29759 0.00000 0.00000 2.29759 0.00000 0.00000 0.00000 -4.59517 0.00000 0.00000 -4.59517 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.309 0.000 0.000 -702.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.302 0.000 0.000 -15.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400672E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400672E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046377E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046377E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555606E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555606E-02 :DEN : DENSITY INTEGRALS = -5974.764056 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54210 -0.46602 v5,v5c,v5x -1.37076 -0.60357 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67547 v5,v5c,v5x 0.00285 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523382 -3.5523382 -3.5443582 -3.5443582 -3.5427125 :EIG00006: -3.5409029 -2.9731818 -2.9728142 -2.1773384 -2.1772859 :EIG00011: -2.1767469 -2.1765920 -2.1758808 -2.1758808 -2.1757490 :EIG00016: -2.1757490 -2.1747810 -2.1747435 -0.4962608 -0.3967219 :EIG00021: -0.0044297 0.0915709 0.1378889 0.1378889 0.1729422 :EIG00026: 0.2340436 0.2340436 0.2736216 0.2926931 0.3474685 :EIG00031: 0.3562704 0.3562704 0.3945154 0.4766692 0.5779054 :EIG00036: 0.5779054 0.6147179 0.7289279 0.7628287 0.8250369 :EIG00041: 0.8250369 0.8257752 0.9272099 1.0980759 1.1368397 :EIG00046: 1.1368397 1.1625301 1.2070673 1.2198490 1.2198490 :EIG00051: 1.3343290 1.3741118 1.5010450 1.5085621 1.5085621 :EIG00056: 1.6338574 1.6338574 1.6412005 1.7081149 1.7081149 :EIG00061: 1.7565382 1.7741712 1.8149867 1.9704010 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124208 0.178318 2.00000000 :BAN00025: 25 0.140279 0.206663 2.00000000 :BAN00026: 26 0.181339 0.244920 2.00000000 :BAN00027: 27 0.208285 0.250227 2.00000000 :BAN00028: 28 0.216014 0.296819 2.00000000 :BAN00029: 29 0.222505 0.315568 2.00000000 :BAN00030: 30 0.231414 0.347469 1.95329305 :BAN00031: 31 0.286518 0.365976 1.89438383 :BAN00032: 32 0.286577 0.370013 1.86360070 :BAN00033: 33 0.322166 0.459993 0.17742042 :BAN00034: 34 0.322927 0.484476 0.11130200 :BAN00035: 35 0.402954 0.577905 0.00000000 :BAN00036: 36 0.402989 0.578041 0.00000000 :BAN00037: 37 0.614718 0.793140 0.00000000 :BAN00038: 38 0.626972 0.816254 0.00000000 :BAN00039: 39 0.691203 0.862963 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152970 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3391 1.2497 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.474117 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851952 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625351 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619276 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521472491 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455757302 = 26.1218258829 sum_i Sigma_oo(i)*n(i)/2= 81.591643399 *n/2= 81.6018742275 :EORB -0.684463314506 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445006527 Ry :2S 001: 2S -59.371698196 Ry :2PP001: 2P* -51.073658066 Ry :2P 001: 2P -50.156256660 Ry :3S 001: 3S -6.039853165 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.046 0.000 0.000 551.046 :1S 002: 1S -860.281494620 Ry :2S 002: 2S -108.413553437 Ry :2PP002: 2P* -96.770150052 Ry :2P 002: 2P -94.082859906 Ry :3S 002: 3S -13.170318599 Ry :3PP002: 3P* -9.259267255 Ry :3P 002: 3P -8.890212243 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983739 0.000000 14883.111719 14889.095458 :RTO002: 2 39.161936 0.000000 34991.586030 35030.747967 :RTO003: 3 13.990042 0.000000 0.000000 13.990042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521622 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512382 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192758 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544481 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522020 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512652 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193087 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000432 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000231 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000298 :DIS : CHARGE DISTANCE ( 0.0000432 for atom 1 spin 1) 0.0000320 :BIG check (qbig,qrms,qtot) 0.144D-04 0.234D-04 0.320D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88482 DISTAN 0.0000214 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000266 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.429D+01 :INFO : Number of Memory Steps 8 Skipping 335 :INFO : Reduction 0.7337 Expected 0.3508 Next 0.3732 All 0.7571 :INFO : Bounds 0.722D-01 0.200D+00 0.268D+00 0.722D-01 :DIRM : MEMORY 8/8 RESCALE 4.292 RED 0.734 PRED 0.351 NEXT 0.373 :INFO : DMIXM and Projections 0.722D-01 0.373D+00 :DIRP : |BROYD|= 0.686D-04 |PRATT|= 0.275D-04 ANGLE= 20.1 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.987D-04 ANGLE= 34.9 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544803 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521955 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512627 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193016 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.263 0.000 0.000 -151.263 partial forces :FOR003: 3.ATOM 15.302 0.000 0.000 -15.302 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 -151.263 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.302 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 -151.263000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.302000000 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 = 0.34249E+00 :EFG001: EFG = 0.45114 *10**21 V / m**2 V20 TOT/SRF= 0.39070 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22557 0.00000 0.00000 -0.22557 0.00000 0.00000 0.00000 -0.22557 0.00000 0.00000 -0.22557 0.00000 0.00000 0.00000 0.45114 0.00000 0.00000 0.45114 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59508 *10**21 V / m**2 V20 TOT/SRF= -3.97946 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29754 0.00000 0.00000 2.29754 0.00000 0.00000 0.00000 2.29754 0.00000 0.00000 2.29754 0.00000 0.00000 0.00000 -4.59508 0.00000 0.00000 -4.59508 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.247 0.000 0.000 -702.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400678E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400678E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046518E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046518E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555836E-02 :DEN : DENSITY INTEGRALS = -5974.764317 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54210 -0.46602 v5,v5c,v5x -1.37076 -0.60357 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523373 -3.5523373 -3.5443573 -3.5443573 -3.5427085 :EIG00006: -3.5408988 -2.9731847 -2.9728170 -2.1773359 -2.1772833 :EIG00011: -2.1767443 -2.1765894 -2.1758783 -2.1758783 -2.1757465 :EIG00016: -2.1757465 -2.1747786 -2.1747411 -0.4962578 -0.3967189 :EIG00021: -0.0044277 0.0915729 0.1378919 0.1378919 0.1729433 :EIG00026: 0.2340465 0.2340465 0.2736243 0.2926965 0.3474695 :EIG00031: 0.3562731 0.3562731 0.3945159 0.4766710 0.5779080 :EIG00036: 0.5779080 0.6147201 0.7289303 0.7628311 0.8250384 :EIG00041: 0.8250384 0.8257783 0.9272119 1.0980769 1.1368418 :EIG00046: 1.1368418 1.1625310 1.2070689 1.2198510 1.2198510 :EIG00051: 1.3343309 1.3741145 1.5010473 1.5085639 1.5085639 :EIG00056: 1.6338591 1.6338591 1.6412035 1.7081170 1.7081170 :EIG00061: 1.7565404 1.7741739 1.8149883 1.9704021 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124210 0.178321 2.00000000 :BAN00025: 25 0.140281 0.206665 2.00000000 :BAN00026: 26 0.181342 0.244923 2.00000000 :BAN00027: 27 0.208287 0.250229 2.00000000 :BAN00028: 28 0.216016 0.296822 2.00000000 :BAN00029: 29 0.222507 0.315571 2.00000000 :BAN00030: 30 0.231416 0.347470 1.95329102 :BAN00031: 31 0.286520 0.365979 1.89439230 :BAN00032: 32 0.286580 0.370016 1.86360037 :BAN00033: 33 0.322169 0.459996 0.17741525 :BAN00034: 34 0.322929 0.484478 0.11130107 :BAN00035: 35 0.402956 0.577908 0.00000000 :BAN00036: 36 0.402991 0.578044 0.00000000 :BAN00037: 37 0.614720 0.793142 0.00000000 :BAN00038: 38 0.626974 0.816257 0.00000000 :BAN00039: 39 0.691205 0.862965 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3391 1.2497 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.475047 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851949 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625373 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129480 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521341786 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455757302 = 26.1218258829 sum_i Sigma_oo(i)*n(i)/2= 81.591643399 *n/2= 81.6018742275 :EORB -0.684463314506 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445003661 Ry :2S 001: 2S -59.371695663 Ry :2PP001: 2P* -51.073655485 Ry :2P 001: 2P -50.156254084 Ry :3S 001: 3S -6.039851267 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.014 0.000 0.000 551.014 :1S 002: 1S -860.281493376 Ry :2S 002: 2S -108.413551792 Ry :2PP002: 2P* -96.770148492 Ry :2P 002: 2P -94.082858334 Ry :3S 002: 3S -13.170316155 Ry :3PP002: 3P* -9.259264806 Ry :3P 002: 3P -8.890209782 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983735 0.000000 14883.112028 14889.095763 :RTO002: 2 39.161912 0.000000 34991.584840 35030.746752 :RTO003: 3 13.990059 0.000000 0.000000 13.990059 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515488 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512360 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192776 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544803 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521955 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512627 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193016 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000384 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000227 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DIS : CHARGE DISTANCE ( 0.0000384 for atom 1 spin 1) 0.0000277 :BIG check (qbig,qrms,qtot) 0.128D-04 0.203D-04 0.277D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88487 DISTAN 0.0000174 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000243 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 336 :INFO : Reduction 0.8653 Expected 0.3732 Next 0.2199 All 0.9064 :INFO : Bounds 0.797D-01 0.200D+00 0.455D+00 0.797D-01 :DIRM : MEMORY 8/8 RESCALE 4.200 RED 0.865 PRED 0.373 NEXT 0.220 :INFO : DMIXM and Projections 0.797D-01 0.220D+00 :DIRP : |BROYD|= 0.186D-03 |PRATT|= 0.242D-04 ANGLE= 27.6 DEGREES :DIRB : |BROYD|= 0.381D-03 |PRATT|= 0.985D-04 ANGLE= 39.2 DEGREES MSEC1 MIXING SCHEME WITH 0.080 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545946 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521771 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512444 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192812 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304622 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.233 0.000 0.000 -151.233 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.233 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.233000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34251E+00 :EFG001: EFG = 0.45036 *10**21 V / m**2 V20 TOT/SRF= 0.39003 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22518 0.00000 0.00000 -0.22518 0.00000 0.00000 0.00000 -0.22518 0.00000 0.00000 -0.22518 0.00000 0.00000 0.00000 0.45036 0.00000 0.00000 0.45036 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59548 *10**21 V / m**2 V20 TOT/SRF= -3.97981 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29774 0.00000 0.00000 2.29774 0.00000 0.00000 0.00000 2.29774 0.00000 0.00000 2.29774 0.00000 0.00000 0.00000 -4.59548 0.00000 0.00000 -4.59548 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.083 0.000 0.000 -702.083 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.310 0.000 0.000 -15.310 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400714E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400714E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556495E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556495E-02 :DEN : DENSITY INTEGRALS = -5974.764641 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46602 v5,v5c,v5x -1.37078 -0.60358 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523343 -3.5523343 -3.5443543 -3.5443543 -3.5427019 :EIG00006: -3.5408923 -2.9731908 -2.9728232 -2.1773345 -2.1772820 :EIG00011: -2.1767430 -2.1765881 -2.1758769 -2.1758769 -2.1757451 :EIG00016: -2.1757451 -2.1747772 -2.1747397 -0.4962500 -0.3967122 :EIG00021: -0.0044222 0.0915799 0.1378992 0.1378992 0.1729485 :EIG00026: 0.2340536 0.2340536 0.2736299 0.2927033 0.3474737 :EIG00031: 0.3562795 0.3562795 0.3945191 0.4766756 0.5779130 :EIG00036: 0.5779130 0.6147261 0.7289374 0.7628368 0.8250435 :EIG00041: 0.8250435 0.8257858 0.9272173 1.0980800 1.1368483 :EIG00046: 1.1368483 1.1625334 1.2070724 1.2198561 1.2198561 :EIG00051: 1.3343361 1.3741218 1.5010543 1.5085687 1.5085687 :EIG00056: 1.6338647 1.6338647 1.6412132 1.7081238 1.7081238 :EIG00061: 1.7565459 1.7741817 1.8149934 1.9704054 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124217 0.178327 2.00000000 :BAN00025: 25 0.140288 0.206670 2.00000000 :BAN00026: 26 0.181348 0.244930 2.00000000 :BAN00027: 27 0.208294 0.250234 2.00000000 :BAN00028: 28 0.216023 0.296829 2.00000000 :BAN00029: 29 0.222515 0.315577 2.00000000 :BAN00030: 30 0.231424 0.347475 1.95328878 :BAN00031: 31 0.286526 0.365986 1.89440076 :BAN00032: 32 0.286586 0.370023 1.86359807 :BAN00033: 33 0.322175 0.460001 0.17741208 :BAN00034: 34 0.322936 0.484483 0.11129943 :BAN00035: 35 0.402960 0.577913 0.00000000 :BAN00036: 36 0.402995 0.578049 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626977 0.816263 0.00000000 :BAN00039: 39 0.691210 0.862973 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152968 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3391 1.2497 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.476041 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851951 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.625382 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619280 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521108816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9455757302 = 26.1218258829 sum_i Sigma_oo(i)*n(i)/2= 81.591643399 *n/2= 81.6018742275 :EORB -0.684463314506 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444996857 Ry :2S 001: 2S -59.371691400 Ry :2PP001: 2P* -51.073650927 Ry :2P 001: 2P -50.156249555 Ry :3S 001: 3S -6.039847389 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.944 0.000 0.000 550.944 :1S 002: 1S -860.281496682 Ry :2S 002: 2S -108.413553357 Ry :2PP002: 2P* -96.770150373 Ry :2P 002: 2P -94.082860169 Ry :3S 002: 3S -13.170315148 Ry :3PP002: 3P* -9.259263767 Ry :3P 002: 3P -8.890208695 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983699 0.000000 14883.113121 14889.096820 :RTO002: 2 39.161939 0.000000 34991.581102 35030.743041 :RTO003: 3 13.990095 0.000000 0.000000 13.990095 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515438 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521602 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512371 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545946 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521771 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512444 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192812 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000158 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000058 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000070 :DIS : CHARGE DISTANCE ( 0.0000158 for atom 1 spin 1) 0.0000095 :BIG check (qbig,qrms,qtot) 0.527D-05 0.744D-05 0.953D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000091 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000187 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 337 :INFO : Reduction 0.6566 Expected 0.2199 Next 0.1864 All 0.7550 :INFO : Bounds 0.106D+00 0.200D+00 0.536D+00 0.106D+00 :DIRM : MEMORY 8/8 RESCALE 4.188 RED 0.657 PRED 0.220 NEXT 0.186 :INFO : DMIXM and Projections 0.106D+00 0.186D+00 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.167D-04 ANGLE= 31.6 DEGREES :DIRB : |BROYD|= 0.123D-03 |PRATT|= 0.985D-04 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.106 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546097 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521745 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512407 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192799 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.139 0.000 0.000 -151.139 partial forces :FOR003: 3.ATOM 15.310 0.000 0.000 -15.310 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 -151.139 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.310 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 -151.139000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.310000000 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 = 0.34251E+00 :EFG001: EFG = 0.45084 *10**21 V / m**2 V20 TOT/SRF= 0.39043 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22542 0.00000 0.00000 -0.22542 0.00000 0.00000 0.00000 -0.22542 0.00000 0.00000 -0.22542 0.00000 0.00000 0.00000 0.45084 0.00000 0.00000 0.45084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59543 *10**21 V / m**2 V20 TOT/SRF= -3.97976 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29772 0.00000 0.00000 2.29772 0.00000 0.00000 0.00000 2.29772 0.00000 0.00000 2.29772 0.00000 0.00000 0.00000 -4.59543 0.00000 0.00000 -4.59543 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.100 0.000 0.000 -702.100 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.308 0.000 0.000 -15.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046984E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046984E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556562E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556562E-02 :DEN : DENSITY INTEGRALS = -5974.764575 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46602 v5,v5c,v5x -1.37078 -0.60358 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523338 -3.5523338 -3.5443539 -3.5443539 -3.5427028 :EIG00006: -3.5408931 -2.9731885 -2.9728209 -2.1773359 -2.1772834 :EIG00011: -2.1767444 -2.1765895 -2.1758783 -2.1758783 -2.1757464 :EIG00016: -2.1757464 -2.1747785 -2.1747410 -0.4962499 -0.3967121 :EIG00021: -0.0044216 0.0915805 0.1378991 0.1378991 0.1729489 :EIG00026: 0.2340536 0.2340536 0.2736297 0.2927029 0.3474744 :EIG00031: 0.3562795 0.3562795 0.3945195 0.4766761 0.5779131 :EIG00036: 0.5779131 0.6147266 0.7289380 0.7628372 0.8250443 :EIG00041: 0.8250443 0.8257862 0.9272180 1.0980813 1.1368491 :EIG00046: 1.1368491 1.1625340 1.2070730 1.2198566 1.2198566 :EIG00051: 1.3343366 1.3741220 1.5010552 1.5085694 1.5085694 :EIG00056: 1.6338656 1.6338656 1.6412136 1.7081244 1.7081244 :EIG00061: 1.7565466 1.7741822 1.8149940 1.9704066 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124217 0.178328 2.00000000 :BAN00025: 25 0.140288 0.206671 2.00000000 :BAN00026: 26 0.181349 0.244930 2.00000000 :BAN00027: 27 0.208294 0.250234 2.00000000 :BAN00028: 28 0.216023 0.296828 2.00000000 :BAN00029: 29 0.222515 0.315577 2.00000000 :BAN00030: 30 0.231424 0.347475 1.95328875 :BAN00031: 31 0.286526 0.365986 1.89439430 :BAN00032: 32 0.286586 0.370023 1.86359736 :BAN00033: 33 0.322175 0.460001 0.17741277 :BAN00034: 34 0.322935 0.484483 0.11129857 :BAN00035: 35 0.402960 0.577913 0.00000000 :BAN00036: 36 0.402995 0.578049 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816264 0.00000000 :BAN00039: 39 0.691211 0.862973 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153168 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.477431 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626585 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619259 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521989024 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444996353 Ry :2S 001: 2S -59.371690980 Ry :2PP001: 2P* -51.073650491 Ry :2P 001: 2P -50.156249121 Ry :3S 001: 3S -6.039847356 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.953 0.000 0.000 550.953 :1S 002: 1S -860.281498857 Ry :2S 002: 2S -108.413555295 Ry :2PP002: 2P* -96.770152354 Ry :2P 002: 2P -94.082862143 Ry :3S 002: 3S -13.170316587 Ry :3PP002: 3P* -9.259265192 Ry :3P 002: 3P -8.890210107 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983622 0.000000 14883.113357 14889.096979 :RTO002: 2 39.160364 0.000000 34991.580621 35030.740985 :RTO003: 3 13.990067 0.000000 0.000000 13.990067 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523605 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510633 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192592 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546097 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521745 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512407 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192799 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002373 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0002373 for atom 1 spin 1) 0.0001387 :BIG check (qbig,qrms,qtot) 0.791D-04 0.117D-03 0.139D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000468 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000428 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.399D+01 :INFO : Number of Memory Steps 8 Skipping 338 :INFO : Reduction 3.9718 Expected 0.1864 Next 0.1011 All 2.4091 :INFO : Bounds 0.528D-01 0.200D+00 0.989D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.985 RED 3.972 PRED 0.186 NEXT 0.101 :INFO : DMIXM and Projections 0.528D-01 0.101D+00 :DIRP : |BROYD|= 0.192D-04 |PRATT|= 0.407D-04 ANGLE= 73.4 DEGREES :DIRB : |BROYD|= 0.872D-04 |PRATT|= 0.119D-03 ANGLE= 87.5 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546089 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521760 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512399 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192796 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.147 0.000 0.000 -151.147 partial forces :FOR003: 3.ATOM 15.308 0.000 0.000 -15.308 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 -151.147 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.308 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 -151.147000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.308000000 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 = 0.34251E+00 :EFG001: EFG = 0.45067 *10**21 V / m**2 V20 TOT/SRF= 0.39029 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22534 0.00000 0.00000 -0.22534 0.00000 0.00000 0.00000 -0.22534 0.00000 0.00000 -0.22534 0.00000 0.00000 0.00000 0.45067 0.00000 0.00000 0.45067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59562 *10**21 V / m**2 V20 TOT/SRF= -3.97992 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29781 0.00000 0.00000 2.29781 0.00000 0.00000 0.00000 2.29781 0.00000 0.00000 2.29781 0.00000 0.00000 0.00000 -4.59562 0.00000 0.00000 -4.59562 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.064 0.000 0.000 -702.064 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.311 0.000 0.000 -15.311 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400718E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400718E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046928E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046928E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556556E-02 :DEN : DENSITY INTEGRALS = -5974.764601 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46602 v5,v5c,v5x -1.37078 -0.60358 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523330 -3.5523330 -3.5443530 -3.5443530 -3.5427018 :EIG00006: -3.5408921 -2.9731907 -2.9728231 -2.1773361 -2.1772835 :EIG00011: -2.1767446 -2.1765897 -2.1758784 -2.1758784 -2.1757466 :EIG00016: -2.1757466 -2.1747786 -2.1747411 -0.4962496 -0.3967121 :EIG00021: -0.0044216 0.0915813 0.1378999 0.1378999 0.1729501 :EIG00026: 0.2340541 0.2340541 0.2736302 0.2927038 0.3474753 :EIG00031: 0.3562802 0.3562802 0.3945205 0.4766758 0.5779131 :EIG00036: 0.5779131 0.6147265 0.7289385 0.7628372 0.8250441 :EIG00041: 0.8250441 0.8257862 0.9272178 1.0980803 1.1368490 :EIG00046: 1.1368490 1.1625336 1.2070724 1.2198564 1.2198564 :EIG00051: 1.3343364 1.3741223 1.5010551 1.5085691 1.5085691 :EIG00056: 1.6338653 1.6338653 1.6412144 1.7081247 1.7081247 :EIG00061: 1.7565463 1.7741825 1.8149940 1.9704057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178328 2.00000000 :BAN00025: 25 0.140289 0.206671 2.00000000 :BAN00026: 26 0.181349 0.244931 2.00000000 :BAN00027: 27 0.208294 0.250236 2.00000000 :BAN00028: 28 0.216024 0.296829 2.00000000 :BAN00029: 29 0.222516 0.315577 2.00000000 :BAN00030: 30 0.231425 0.347476 1.95329023 :BAN00031: 31 0.286527 0.365986 1.89439580 :BAN00032: 32 0.286587 0.370023 1.86359760 :BAN00033: 33 0.322176 0.460001 0.17741597 :BAN00034: 34 0.322936 0.484483 0.11130041 :BAN00035: 35 0.402961 0.577913 0.00000000 :BAN00036: 36 0.402996 0.578049 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816264 0.00000000 :BAN00039: 39 0.691211 0.862973 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153160 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.477518 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626603 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619261 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521973468 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444995438 Ry :2S 001: 2S -59.371690538 Ry :2PP001: 2P* -51.073650002 Ry :2P 001: 2P -50.156248636 Ry :3S 001: 3S -6.039846526 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.938 0.000 0.000 550.938 :1S 002: 1S -860.281498882 Ry :2S 002: 2S -108.413555268 Ry :2PP002: 2P* -96.770152329 Ry :2P 002: 2P -94.082862118 Ry :3S 002: 3S -13.170316737 Ry :3PP002: 3P* -9.259265345 Ry :3P 002: 3P -8.890210265 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983610 0.000000 14883.113285 14889.096895 :RTO002: 2 39.160366 0.000000 34991.580720 35030.741086 :RTO003: 3 13.990079 0.000000 0.000000 13.990079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515400 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523522 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510661 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546089 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521760 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512399 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192796 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002312 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001551 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000185 :DIS : CHARGE DISTANCE ( 0.0002312 for atom 1 spin 1) 0.0001350 :BIG check (qbig,qrms,qtot) 0.771D-04 0.114D-03 0.135D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000459 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000424 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.381D+01 :INFO : Number of Memory Steps 8 Skipping 339 :INFO : Reduction 0.9874 Expected 0.1011 Next 0.0296 All 0.9912 :INFO : Bounds 0.532D-01 0.200D+00 0.338D+01 0.532D-01 :DIRM : MEMORY 8/8 RESCALE 3.812 RED 0.987 PRED 0.101 NEXT 0.030 :INFO : DMIXM and Projections 0.532D-01 0.296D-01 :DIRP : |BROYD|= 0.475D-04 |PRATT|= 0.386D-04 ANGLE= 98.8 DEGREES :DIRB : |BROYD|= 0.231D-03 |PRATT|= 0.118D-03 ANGLE= 87.2 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546140 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521729 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512398 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192803 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304737 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.126 0.000 0.000 -151.126 partial forces :FOR003: 3.ATOM 15.311 0.000 0.000 -15.311 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 -151.126 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.311 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 -151.126000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.311000000 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 = 0.34251E+00 :EFG001: EFG = 0.45142 *10**21 V / m**2 V20 TOT/SRF= 0.39094 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22571 0.00000 0.00000 -0.22571 0.00000 0.00000 0.00000 -0.22571 0.00000 0.00000 -0.22571 0.00000 0.00000 0.00000 0.45142 0.00000 0.00000 0.45142 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59523 *10**21 V / m**2 V20 TOT/SRF= -3.97958 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29761 0.00000 0.00000 2.29761 0.00000 0.00000 0.00000 2.29761 0.00000 0.00000 2.29761 0.00000 0.00000 0.00000 -4.59523 0.00000 0.00000 -4.59523 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.139 0.000 0.000 -702.139 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.303 0.000 0.000 -15.303 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400665E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400665E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047081E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047081E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556583E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556583E-02 :DEN : DENSITY INTEGRALS = -5974.764533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60359 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54210 -0.46603 v5,v5c,v5x -1.37078 -0.60359 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523334 -3.5523334 -3.5443534 -3.5443534 -3.5427039 :EIG00006: -3.5408943 -2.9731848 -2.9728171 -2.1773368 -2.1772843 :EIG00011: -2.1767454 -2.1765905 -2.1758792 -2.1758792 -2.1757474 :EIG00016: -2.1757474 -2.1747794 -2.1747420 -0.4962505 -0.3967125 :EIG00021: -0.0044215 0.0915803 0.1378983 0.1378983 0.1729485 :EIG00026: 0.2340529 0.2340529 0.2736293 0.2927020 0.3474749 :EIG00031: 0.3562789 0.3562789 0.3945196 0.4766765 0.5779130 :EIG00036: 0.5779130 0.6147266 0.7289381 0.7628372 0.8250447 :EIG00041: 0.8250447 0.8257861 0.9272184 1.0980829 1.1368494 :EIG00046: 1.1368494 1.1625346 1.2070737 1.2198569 1.2198569 :EIG00051: 1.3343369 1.3741216 1.5010557 1.5085699 1.5085699 :EIG00056: 1.6338661 1.6338661 1.6412128 1.7081244 1.7081244 :EIG00061: 1.7565471 1.7741819 1.8149944 1.9704079 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124217 0.178327 2.00000000 :BAN00025: 25 0.140288 0.206670 2.00000000 :BAN00026: 26 0.181348 0.244929 2.00000000 :BAN00027: 27 0.208294 0.250234 2.00000000 :BAN00028: 28 0.216022 0.296828 2.00000000 :BAN00029: 29 0.222515 0.315576 2.00000000 :BAN00030: 30 0.231424 0.347476 1.95329040 :BAN00031: 31 0.286526 0.365985 1.89439234 :BAN00032: 32 0.286585 0.370022 1.86360122 :BAN00033: 33 0.322174 0.460001 0.17741640 :BAN00034: 34 0.322935 0.484484 0.11129945 :BAN00035: 35 0.402960 0.577913 0.00000000 :BAN00036: 36 0.402995 0.578049 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626979 0.816264 0.00000000 :BAN00039: 39 0.691211 0.862973 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153173 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.476920 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851777 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626554 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522005453 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444995775 Ry :2S 001: 2S -59.371689997 Ry :2PP001: 2P* -51.073649539 Ry :2P 001: 2P -50.156248167 Ry :3S 001: 3S -6.039847338 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.970 0.000 0.000 550.970 :1S 002: 1S -860.281500257 Ry :2S 002: 2S -108.413556674 Ry :2PP002: 2P* -96.770153742 Ry :2P 002: 2P -94.082863530 Ry :3S 002: 3S -13.170317616 Ry :3PP002: 3P* -9.259266207 Ry :3P 002: 3P -8.890211112 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983635 0.000000 14883.113542 14889.097177 :RTO002: 2 39.160383 0.000000 34991.580442 35030.740825 :RTO003: 3 13.990046 0.000000 0.000000 13.990046 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515292 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523649 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510632 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192569 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546140 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521729 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512398 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192803 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000219 :DIS : CHARGE DISTANCE ( 0.0002462 for atom 1 spin 1) 0.0001423 :BIG check (qbig,qrms,qtot) 0.821D-04 0.120D-03 0.142D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000473 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000433 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.366D+01 :INFO : Number of Memory Steps 8 Skipping 340 :INFO : Reduction 1.0250 Expected 0.0296 Next 0.0404 All 1.0215 :INFO : Bounds 0.521D-01 0.200D+00 0.247D+01 0.521D-01 :DIRM : MEMORY 8/8 RESCALE 3.656 RED 1.025 PRED 0.030 NEXT 0.040 :INFO : DMIXM and Projections 0.521D-01 0.404D-01 :DIRP : |BROYD|= 0.887D-05 |PRATT|= 0.373D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.291D-04 |PRATT|= 0.117D-03 ANGLE= 64.2 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521730 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512381 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192805 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304739 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.169 0.000 0.000 -151.169 partial forces :FOR003: 3.ATOM 15.303 0.000 0.000 -15.303 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 -151.169 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.303 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 -151.169000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.303000000 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 = 0.34251E+00 :EFG001: EFG = 0.45135 *10**21 V / m**2 V20 TOT/SRF= 0.39088 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22568 0.00000 0.00000 -0.22568 0.00000 0.00000 0.00000 -0.22568 0.00000 0.00000 -0.22568 0.00000 0.00000 0.00000 0.45135 0.00000 0.00000 0.45135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59515 *10**21 V / m**2 V20 TOT/SRF= -3.97952 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29758 0.00000 0.00000 2.29758 0.00000 0.00000 0.00000 2.29758 0.00000 0.00000 2.29758 0.00000 0.00000 0.00000 -4.59515 0.00000 0.00000 -4.59515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.134 0.000 0.000 -702.134 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400688E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400688E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047086E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047086E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556591E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556591E-02 :DEN : DENSITY INTEGRALS = -5974.764429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54210 -0.46603 v5,v5c,v5x -1.37078 -0.60358 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523334 -3.5523334 -3.5443534 -3.5443534 -3.5427036 :EIG00006: -3.5408940 -2.9731845 -2.9728168 -2.1773384 -2.1772859 :EIG00011: -2.1767469 -2.1765920 -2.1758808 -2.1758808 -2.1757490 :EIG00016: -2.1757490 -2.1747810 -2.1747435 -0.4962506 -0.3967128 :EIG00021: -0.0044215 0.0915805 0.1378984 0.1378984 0.1729488 :EIG00026: 0.2340530 0.2340530 0.2736295 0.2927023 0.3474750 :EIG00031: 0.3562791 0.3562791 0.3945197 0.4766763 0.5779128 :EIG00036: 0.5779128 0.6147265 0.7289382 0.7628372 0.8250447 :EIG00041: 0.8250447 0.8257860 0.9272184 1.0980827 1.1368494 :EIG00046: 1.1368494 1.1625344 1.2070733 1.2198568 1.2198568 :EIG00051: 1.3343367 1.3741216 1.5010557 1.5085697 1.5085697 :EIG00056: 1.6338661 1.6338661 1.6412133 1.7081246 1.7081246 :EIG00061: 1.7565469 1.7741821 1.8149944 1.9704077 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124217 0.178327 2.00000000 :BAN00025: 25 0.140288 0.206670 2.00000000 :BAN00026: 26 0.181348 0.244929 2.00000000 :BAN00027: 27 0.208294 0.250234 2.00000000 :BAN00028: 28 0.216022 0.296828 2.00000000 :BAN00029: 29 0.222515 0.315576 2.00000000 :BAN00030: 30 0.231424 0.347476 1.95328991 :BAN00031: 31 0.286526 0.365985 1.89439030 :BAN00032: 32 0.286586 0.370022 1.86359931 :BAN00033: 33 0.322174 0.460001 0.17741547 :BAN00034: 34 0.322935 0.484484 0.11129903 :BAN00035: 35 0.402960 0.577913 0.00000000 :BAN00036: 36 0.402995 0.578049 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626978 0.816264 0.00000000 :BAN00039: 39 0.691211 0.862973 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.477015 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626550 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -94.522030047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444995814 Ry :2S 001: 2S -59.371690169 Ry :2PP001: 2P* -51.073649701 Ry :2P 001: 2P -50.156248329 Ry :3S 001: 3S -6.039847244 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.970 0.000 0.000 550.970 :1S 002: 1S -860.281502910 Ry :2S 002: 2S -108.413559031 Ry :2PP002: 2P* -96.770156152 Ry :2P 002: 2P -94.082865932 Ry :3S 002: 3S -13.170319263 Ry :3PP002: 3P* -9.259267843 Ry :3P 002: 3P -8.890212733 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983629 0.000000 14883.113569 14889.097198 :RTO002: 2 39.160401 0.000000 34991.580448 35030.740848 :RTO003: 3 13.990044 0.000000 0.000000 13.990044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515305 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523637 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521730 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512381 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192805 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002434 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001555 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000217 :DIS : CHARGE DISTANCE ( 0.0002434 for atom 1 spin 1) 0.0001402 :BIG check (qbig,qrms,qtot) 0.811D-04 0.118D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000466 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000427 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.363D+01 :INFO : Number of Memory Steps 8 Skipping 341 :INFO : Reduction 0.9862 Expected 0.0404 Next 0.1517 All 0.9863 :INFO : Bounds 0.528D-01 0.200D+00 0.659D+00 0.528D-01 :DIRM : MEMORY 8/8 RESCALE 3.628 RED 0.986 PRED 0.040 NEXT 0.152 :INFO : DMIXM and Projections 0.528D-01 0.152D+00 :DIRP : |BROYD|= 0.232D-03 |PRATT|= 0.370D-04 ANGLE= 130.5 DEGREES :DIRB : |BROYD|= 0.758D-03 |PRATT|= 0.117D-03 ANGLE= 104.6 DEGREES MSEC1 MIXING SCHEME WITH 0.053 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546949 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521452 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512483 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192590 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304737 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.164 0.000 0.000 -151.164 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.164 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.164000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34250E+00 :EFG001: EFG = 0.45250 *10**21 V / m**2 V20 TOT/SRF= 0.39188 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22625 0.00000 0.00000 -0.22625 0.00000 0.00000 0.00000 -0.22625 0.00000 0.00000 -0.22625 0.00000 0.00000 0.00000 0.45250 0.00000 0.00000 0.45250 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59559 *10**21 V / m**2 V20 TOT/SRF= -3.97990 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29780 0.00000 0.00000 2.29780 0.00000 0.00000 0.00000 2.29780 0.00000 0.00000 2.29780 0.00000 0.00000 0.00000 -4.59559 0.00000 0.00000 -4.59559 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.196 0.000 0.000 -702.196 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.278 0.000 0.000 -15.278 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400250E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400250E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047704E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047704E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557188E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557188E-02 :DEN : DENSITY INTEGRALS = -5974.766201 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54212 -0.46603 v5,v5c,v5x -1.37081 -0.60362 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523328 -3.5523328 -3.5443527 -3.5443527 -3.5427054 :EIG00006: -3.5408958 -2.9731828 -2.9728152 -2.1773141 -2.1772615 :EIG00011: -2.1767226 -2.1765677 -2.1758567 -2.1758567 -2.1757249 :EIG00016: -2.1757249 -2.1747570 -2.1747195 -0.4962429 -0.3967017 :EIG00021: -0.0044156 0.0915806 0.1378998 0.1378998 0.1729451 :EIG00026: 0.2340575 0.2340575 0.2736314 0.2927016 0.3474750 :EIG00031: 0.3562803 0.3562803 0.3945184 0.4766866 0.5779218 :EIG00036: 0.5779218 0.6147338 0.7289419 0.7628436 0.8250508 :EIG00041: 0.8250508 0.8257940 0.9272255 1.0980942 1.1368554 :EIG00046: 1.1368554 1.1625420 1.2070849 1.2198656 1.2198656 :EIG00051: 1.3343464 1.3741285 1.5010628 1.5085795 1.5085795 :EIG00056: 1.6338728 1.6338728 1.6412118 1.7081276 1.7081276 :EIG00061: 1.7565567 1.7741850 1.8150007 1.9704186 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178335 2.00000000 :BAN00025: 25 0.140293 0.206674 2.00000000 :BAN00026: 26 0.181352 0.244932 2.00000000 :BAN00027: 27 0.208299 0.250232 2.00000000 :BAN00028: 28 0.216021 0.296827 2.00000000 :BAN00029: 29 0.222515 0.315578 2.00000000 :BAN00030: 30 0.231427 0.347476 1.95328352 :BAN00031: 31 0.286524 0.365986 1.89439734 :BAN00032: 32 0.286584 0.370023 1.86361098 :BAN00033: 33 0.322173 0.460007 0.17740036 :BAN00034: 34 0.322934 0.484491 0.11129007 :BAN00035: 35 0.402961 0.577922 0.00000000 :BAN00036: 36 0.402996 0.578058 0.00000000 :BAN00037: 37 0.614734 0.793156 0.00000000 :BAN00038: 38 0.626988 0.816269 0.00000000 :BAN00039: 39 0.691218 0.862977 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153245 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.476083 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851735 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6076 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626555 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521462372 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444989521 Ry :2S 001: 2S -59.371682046 Ry :2PP001: 2P* -51.073641652 Ry :2P 001: 2P -50.156240278 Ry :3S 001: 3S -6.039846789 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.959 0.000 0.000 550.959 :1S 002: 1S -860.281469384 Ry :2S 002: 2S -108.413528140 Ry :2PP002: 2P* -96.770124842 Ry :2P 002: 2P -94.082834676 Ry :3S 002: 3S -13.170294376 Ry :3PP002: 3P* -9.259243050 Ry :3P 002: 3P -8.890188068 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983750 0.000000 14883.114712 14889.098462 :RTO002: 2 39.160174 0.000000 34991.576202 35030.736376 :RTO003: 3 13.990043 0.000000 0.000000 13.990043 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514896 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524371 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510211 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546949 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521452 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512483 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192590 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002003 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000123 :DIS : CHARGE DISTANCE ( 0.0003186 for atom 1 spin 1) 0.0001771 :BIG check (qbig,qrms,qtot) 0.106D-03 0.154D-03 0.177D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88518 DISTAN 0.0000656 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000535 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.356D+01 :INFO : Number of Memory Steps 8 Skipping 342 :INFO : Reduction 1.3318 Expected 0.1517 Next 0.1291 All 1.2686 :INFO : Bounds 0.417D-01 0.200D+00 0.775D+00 0.417D-01 :DIRM : MEMORY 8/8 RESCALE 3.558 RED 1.332 PRED 0.152 NEXT 0.129 :INFO : DMIXM and Projections 0.417D-01 0.129D+00 :DIRP : |BROYD|= 0.303D-04 |PRATT|= 0.402D-04 ANGLE= 78.9 DEGREES :DIRB : |BROYD|= 0.668D-04 |PRATT|= 0.117D-03 ANGLE= 96.3 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546699 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521494 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512528 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192628 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304757 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.237 0.000 0.000 -151.237 partial forces :FOR003: 3.ATOM 15.278 0.000 0.000 -15.278 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.237 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.278 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.237000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.278000000 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 = 0.34249E+00 :EFG001: EFG = 0.45238 *10**21 V / m**2 V20 TOT/SRF= 0.39177 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22619 0.00000 0.00000 -0.22619 0.00000 0.00000 0.00000 -0.22619 0.00000 0.00000 -0.22619 0.00000 0.00000 0.00000 0.45238 0.00000 0.00000 0.45238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59536 *10**21 V / m**2 V20 TOT/SRF= -3.97969 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29768 0.00000 0.00000 2.29768 0.00000 0.00000 0.00000 2.29768 0.00000 0.00000 2.29768 0.00000 0.00000 0.00000 -4.59536 0.00000 0.00000 -4.59536 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.200 0.000 0.000 -702.200 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.278 0.000 0.000 -15.278 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047651E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047651E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557072E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557072E-02 :DEN : DENSITY INTEGRALS = -5974.766197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60361 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54212 -0.46603 v5,v5c,v5x -1.37081 -0.60361 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523319 -3.5523319 -3.5443519 -3.5443519 -3.5427042 :EIG00006: -3.5408946 -2.9731819 -2.9728143 -2.1773147 -2.1772622 :EIG00011: -2.1767232 -2.1765683 -2.1758574 -2.1758574 -2.1757256 :EIG00016: -2.1757256 -2.1747577 -2.1747202 -0.4962442 -0.3967028 :EIG00021: -0.0044166 0.0915799 0.1378995 0.1378995 0.1729450 :EIG00026: 0.2340568 0.2340568 0.2736317 0.2927020 0.3474754 :EIG00031: 0.3562802 0.3562802 0.3945189 0.4766858 0.5779215 :EIG00036: 0.5779215 0.6147327 0.7289411 0.7628430 0.8250497 :EIG00041: 0.8250497 0.8257928 0.9272246 1.0980932 1.1368541 :EIG00046: 1.1368541 1.1625416 1.2070841 1.2198647 1.2198647 :EIG00051: 1.3343454 1.3741271 1.5010615 1.5085785 1.5085785 :EIG00056: 1.6338716 1.6338716 1.6412104 1.7081265 1.7081265 :EIG00061: 1.7565558 1.7741838 1.8149998 1.9704178 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178334 2.00000000 :BAN00025: 25 0.140292 0.206674 2.00000000 :BAN00026: 26 0.181351 0.244932 2.00000000 :BAN00027: 27 0.208298 0.250232 2.00000000 :BAN00028: 28 0.216021 0.296827 2.00000000 :BAN00029: 29 0.222514 0.315578 2.00000000 :BAN00030: 30 0.231425 0.347476 1.95328508 :BAN00031: 31 0.286524 0.365986 1.89439731 :BAN00032: 32 0.286584 0.370023 1.86361231 :BAN00033: 33 0.322173 0.460007 0.17740209 :BAN00034: 34 0.322934 0.484491 0.11129222 :BAN00035: 35 0.402962 0.577921 0.00000000 :BAN00036: 36 0.402997 0.578057 0.00000000 :BAN00037: 37 0.614733 0.793155 0.00000000 :BAN00038: 38 0.626987 0.816268 0.00000000 :BAN00039: 39 0.691217 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153235 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.476206 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851737 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6076 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626571 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129496 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521473459 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444988120 Ry :2S 001: 2S -59.371680122 Ry :2PP001: 2P* -51.073639774 Ry :2P 001: 2P -50.156238396 Ry :3S 001: 3S -6.039845681 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.954 0.000 0.000 550.954 :1S 002: 1S -860.281470294 Ry :2S 002: 2S -108.413529163 Ry :2PP002: 2P* -96.770125853 Ry :2P 002: 2P -94.082835689 Ry :3S 002: 3S -13.170295034 Ry :3PP002: 3P* -9.259243705 Ry :3P 002: 3P -8.890188715 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983756 0.000000 14883.114500 14889.098256 :RTO002: 2 39.160168 0.000000 34991.577023 35030.737191 :RTO003: 3 13.990037 0.000000 0.000000 13.990037 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515007 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510238 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192479 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546699 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521494 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512528 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192628 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003217 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002023 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000145 :DIS : CHARGE DISTANCE ( 0.0003217 for atom 1 spin 1) 0.0001795 :BIG check (qbig,qrms,qtot) 0.107D-03 0.155D-03 0.180D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88515 DISTAN 0.0000650 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000544 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.349D+01 :INFO : Number of Memory Steps 8 Skipping 343 :INFO : Reduction 1.0038 Expected 0.1291 Next 0.1212 All 1.0136 :INFO : Bounds 0.411D-01 0.200D+00 0.825D+00 0.411D-01 :DIRM : MEMORY 8/8 RESCALE 3.492 RED 1.004 PRED 0.129 NEXT 0.121 :INFO : DMIXM and Projections 0.411D-01 0.121D+00 :DIRP : |BROYD|= 0.387D-04 |PRATT|= 0.386D-04 ANGLE= 152.8 DEGREES :DIRB : |BROYD|= 0.128D-03 |PRATT|= 0.117D-03 ANGLE= 132.6 DEGREES MSEC1 MIXING SCHEME WITH 0.041 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546570 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521478 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512616 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192621 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304754 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.246 0.000 0.000 -151.246 partial forces :FOR003: 3.ATOM 15.278 0.000 0.000 -15.278 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.246 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.278 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.246000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.278000000 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 = 0.34249E+00 :EFG001: EFG = 0.45210 *10**21 V / m**2 V20 TOT/SRF= 0.39153 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22605 0.00000 0.00000 -0.22605 0.00000 0.00000 0.00000 -0.22605 0.00000 0.00000 -0.22605 0.00000 0.00000 0.00000 0.45210 0.00000 0.00000 0.45210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59525 *10**21 V / m**2 V20 TOT/SRF= -3.97961 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29763 0.00000 0.00000 2.29763 0.00000 0.00000 0.00000 2.29763 0.00000 0.00000 2.29763 0.00000 0.00000 0.00000 -4.59525 0.00000 0.00000 -4.59525 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.202 0.000 0.000 -702.202 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.273 0.000 0.000 -15.273 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400124E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400124E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557065E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557065E-02 :DEN : DENSITY INTEGRALS = -5974.766594 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54212 -0.46603 v5,v5c,v5x -1.37081 -0.60362 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523317 -3.5523317 -3.5443517 -3.5443517 -3.5427031 :EIG00006: -3.5408935 -2.9731821 -2.9728145 -2.1773092 -2.1772567 :EIG00011: -2.1767178 -2.1765629 -2.1758521 -2.1758521 -2.1757203 :EIG00016: -2.1757203 -2.1747524 -2.1747149 -0.4962436 -0.3967013 :EIG00021: -0.0044165 0.0915786 0.1378995 0.1378995 0.1729434 :EIG00026: 0.2340572 0.2340572 0.2736323 0.2927024 0.3474749 :EIG00031: 0.3562802 0.3562802 0.3945183 0.4766870 0.5779232 :EIG00036: 0.5779232 0.6147331 0.7289407 0.7628437 0.8250496 :EIG00041: 0.8250496 0.8257934 0.9272250 1.0980943 1.1368539 :EIG00046: 1.1368539 1.1625426 1.2070857 1.2198655 1.2198655 :EIG00051: 1.3343464 1.3741273 1.5010614 1.5085795 1.5085795 :EIG00056: 1.6338715 1.6338715 1.6412084 1.7081257 1.7081257 :EIG00061: 1.7565569 1.7741831 1.8150000 1.9704189 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178335 2.00000000 :BAN00025: 25 0.140293 0.206675 2.00000000 :BAN00026: 26 0.181352 0.244932 2.00000000 :BAN00027: 27 0.208298 0.250231 2.00000000 :BAN00028: 28 0.216020 0.296827 2.00000000 :BAN00029: 29 0.222512 0.315579 2.00000000 :BAN00030: 30 0.231425 0.347476 1.95328506 :BAN00031: 31 0.286524 0.365986 1.89440632 :BAN00032: 32 0.286583 0.370023 1.86361796 :BAN00033: 33 0.322173 0.460008 0.17739971 :BAN00034: 34 0.322934 0.484492 0.11129276 :BAN00035: 35 0.402962 0.577923 0.00000000 :BAN00036: 36 0.402997 0.578059 0.00000000 :BAN00037: 37 0.614733 0.793156 0.00000000 :BAN00038: 38 0.626988 0.816268 0.00000000 :BAN00039: 39 0.691218 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153244 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.476478 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851728 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6076 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626609 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521359396 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444985888 Ry :2S 001: 2S -59.371677005 Ry :2PP001: 2P* -51.073636715 Ry :2P 001: 2P -50.156235333 Ry :3S 001: 3S -6.039844918 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.939 0.000 0.000 550.939 :1S 002: 1S -860.281463298 Ry :2S 002: 2S -108.413522825 Ry :2PP002: 2P* -96.770119423 Ry :2P 002: 2P -94.082829272 Ry :3S 002: 3S -13.170289440 Ry :3PP002: 3P* -9.259238133 Ry :3P 002: 3P -8.890183161 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983788 0.000000 14883.114418 14889.098206 :RTO002: 2 39.160093 0.000000 34991.577090 35030.737183 :RTO003: 3 13.990039 0.000000 0.000000 13.990039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515025 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524363 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510147 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192473 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546570 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521478 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512616 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192621 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003406 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002177 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000144 :DIS : CHARGE DISTANCE ( 0.0003406 for atom 1 spin 1) 0.0001909 :BIG check (qbig,qrms,qtot) 0.114D-03 0.165D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88516 DISTAN 0.0000691 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000580 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.342D+01 :INFO : Number of Memory Steps 8 Skipping 344 :INFO : Reduction 1.0650 Expected 0.1212 Next 0.1138 All 1.0662 :INFO : Bounds 0.386D-01 0.200D+00 0.879D+00 0.386D-01 :DIRM : MEMORY 8/8 RESCALE 3.418 RED 1.065 PRED 0.121 NEXT 0.114 :INFO : DMIXM and Projections 0.386D-01 0.114D+00 :DIRP : |BROYD|= 0.435D-05 |PRATT|= 0.377D-04 ANGLE= 146.5 DEGREES :DIRB : |BROYD|= 0.143D-04 |PRATT|= 0.117D-03 ANGLE= 134.6 DEGREES MSEC1 MIXING SCHEME WITH 0.039 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521476 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512629 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.263 0.000 0.000 -151.263 partial forces :FOR003: 3.ATOM 15.273 0.000 0.000 -15.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.263 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.263000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.273000000 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 = 0.34249E+00 :EFG001: EFG = 0.45199 *10**21 V / m**2 V20 TOT/SRF= 0.39144 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22600 0.00000 0.00000 -0.22600 0.00000 0.00000 0.00000 -0.22600 0.00000 0.00000 -0.22600 0.00000 0.00000 0.00000 0.45199 0.00000 0.00000 0.45199 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59521 *10**21 V / m**2 V20 TOT/SRF= -3.97957 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29760 0.00000 0.00000 2.29760 0.00000 0.00000 0.00000 2.29760 0.00000 0.00000 2.29760 0.00000 0.00000 0.00000 -4.59521 0.00000 0.00000 -4.59521 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.203 0.000 0.000 -702.203 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.273 0.000 0.000 -15.273 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400114E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400114E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047684E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047684E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557060E-02 :DEN : DENSITY INTEGRALS = -5974.766622 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54212 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54212 -0.46603 v5,v5c,v5x -1.37081 -0.60362 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523320 -3.5523320 -3.5443519 -3.5443519 -3.5427030 :EIG00006: -3.5408933 -2.9731821 -2.9728145 -2.1773087 -2.1772561 :EIG00011: -2.1767172 -2.1765623 -2.1758516 -2.1758516 -2.1757197 :EIG00016: -2.1757197 -2.1747519 -2.1747144 -0.4962436 -0.3967011 :EIG00021: -0.0044165 0.0915783 0.1378994 0.1378994 0.1729431 :EIG00026: 0.2340572 0.2340572 0.2736324 0.2927024 0.3474746 :EIG00031: 0.3562801 0.3562801 0.3945180 0.4766871 0.5779233 :EIG00036: 0.5779233 0.6147331 0.7289405 0.7628438 0.8250495 :EIG00041: 0.8250495 0.8257935 0.9272250 1.0980944 1.1368538 :EIG00046: 1.1368538 1.1625427 1.2070858 1.2198656 1.2198656 :EIG00051: 1.3343464 1.3741273 1.5010613 1.5085795 1.5085795 :EIG00056: 1.6338715 1.6338715 1.6412082 1.7081256 1.7081256 :EIG00061: 1.7565570 1.7741830 1.8149999 1.9704190 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178335 2.00000000 :BAN00025: 25 0.140293 0.206675 2.00000000 :BAN00026: 26 0.181351 0.244932 2.00000000 :BAN00027: 27 0.208298 0.250231 2.00000000 :BAN00028: 28 0.216020 0.296827 2.00000000 :BAN00029: 29 0.222512 0.315579 2.00000000 :BAN00030: 30 0.231424 0.347475 1.95328511 :BAN00031: 31 0.286524 0.365986 1.89440933 :BAN00032: 32 0.286583 0.370023 1.86361934 :BAN00033: 33 0.322173 0.460008 0.17739948 :BAN00034: 34 0.322934 0.484492 0.11129298 :BAN00035: 35 0.402962 0.577923 0.00000000 :BAN00036: 36 0.402997 0.578059 0.00000000 :BAN00037: 37 0.614733 0.793156 0.00000000 :BAN00038: 38 0.626988 0.816268 0.00000000 :BAN00039: 39 0.691218 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.476585 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6076 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626612 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521352360 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444985866 Ry :2S 001: 2S -59.371676845 Ry :2PP001: 2P* -51.073636568 Ry :2P 001: 2P -50.156235185 Ry :3S 001: 3S -6.039844985 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.938 0.000 0.000 550.938 :1S 002: 1S -860.281462773 Ry :2S 002: 2S -108.413522339 Ry :2PP002: 2P* -96.770118934 Ry :2P 002: 2P -94.082828783 Ry :3S 002: 3S -13.170288898 Ry :3PP002: 3P* -9.259237592 Ry :3P 002: 3P -8.890182619 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983792 0.000000 14883.114396 14889.098188 :RTO002: 2 39.160084 0.000000 34991.577133 35030.737216 :RTO003: 3 13.990039 0.000000 0.000000 13.990039 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515022 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524378 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510135 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192471 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521476 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512629 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003426 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002200 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000146 :DIS : CHARGE DISTANCE ( 0.0003426 for atom 1 spin 1) 0.0001924 :BIG check (qbig,qrms,qtot) 0.114D-03 0.166D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88516 DISTAN 0.0000696 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000584 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 345 :INFO : Reduction 1.0069 Expected 0.1138 Next 0.1043 All 1.0068 :INFO : Bounds 0.383D-01 0.200D+00 0.959D+00 0.383D-01 :DIRM : MEMORY 8/8 RESCALE 3.333 RED 1.007 PRED 0.114 NEXT 0.104 :INFO : DMIXM and Projections 0.383D-01 0.104D+00 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.368D-04 ANGLE= 97.1 DEGREES :DIRB : |BROYD|= 0.676D-04 |PRATT|= 0.116D-03 ANGLE= 98.4 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546467 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521490 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512642 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192635 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.265 0.000 0.000 -151.265 partial forces :FOR003: 3.ATOM 15.273 0.000 0.000 -15.273 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.265 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.273 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.265000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.273000000 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 = 0.34249E+00 :EFG001: EFG = 0.45237 *10**21 V / m**2 V20 TOT/SRF= 0.39176 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22618 0.00000 0.00000 -0.22618 0.00000 0.00000 0.00000 -0.22618 0.00000 0.00000 -0.22618 0.00000 0.00000 0.00000 0.45237 0.00000 0.00000 0.45237 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.59545 *10**21 V / m**2 V20 TOT/SRF= -3.97977 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29772 0.00000 0.00000 2.29772 0.00000 0.00000 0.00000 2.29772 0.00000 0.00000 2.29772 0.00000 0.00000 0.00000 -4.59545 0.00000 0.00000 -4.59545 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.207 0.000 0.000 -702.207 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.271 0.000 0.000 -15.271 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400055E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400055E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047664E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047664E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557000E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557000E-02 :DEN : DENSITY INTEGRALS = -5974.766636 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54213 -0.60362 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54213 -0.46603 v5,v5c,v5x -1.37081 -0.60362 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523314 -3.5523314 -3.5443513 -3.5443513 -3.5427042 :EIG00006: -3.5408946 -2.9731813 -2.9728137 -2.1773086 -2.1772561 :EIG00011: -2.1767172 -2.1765623 -2.1758515 -2.1758515 -2.1757197 :EIG00016: -2.1757197 -2.1747518 -2.1747143 -0.4962443 -0.3967016 :EIG00021: -0.0044169 0.0915780 0.1378987 0.1378987 0.1729431 :EIG00026: 0.2340566 0.2340566 0.2736317 0.2927014 0.3474750 :EIG00031: 0.3562796 0.3562796 0.3945186 0.4766870 0.5779230 :EIG00036: 0.5779230 0.6147327 0.7289402 0.7628433 0.8250493 :EIG00041: 0.8250493 0.8257928 0.9272246 1.0980945 1.1368534 :EIG00046: 1.1368534 1.1625428 1.2070858 1.2198653 1.2198653 :EIG00051: 1.3343463 1.3741267 1.5010608 1.5085794 1.5085794 :EIG00056: 1.6338712 1.6338712 1.6412070 1.7081251 1.7081251 :EIG00061: 1.7565567 1.7741821 1.8149998 1.9704191 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124217 0.178334 2.00000000 :BAN00025: 25 0.140292 0.206674 2.00000000 :BAN00026: 26 0.181351 0.244931 2.00000000 :BAN00027: 27 0.208298 0.250230 2.00000000 :BAN00028: 28 0.216019 0.296826 2.00000000 :BAN00029: 29 0.222512 0.315578 2.00000000 :BAN00030: 30 0.231424 0.347476 1.95328754 :BAN00031: 31 0.286523 0.365985 1.89440815 :BAN00032: 32 0.286583 0.370022 1.86362275 :BAN00033: 33 0.322173 0.460007 0.17740461 :BAN00034: 34 0.322934 0.484491 0.11129488 :BAN00035: 35 0.402962 0.577923 0.00000000 :BAN00036: 36 0.402997 0.578059 0.00000000 :BAN00037: 37 0.614733 0.793156 0.00000000 :BAN00038: 38 0.626988 0.816268 0.00000000 :BAN00039: 39 0.691217 0.862974 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153246 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2230 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.476055 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851727 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619010.0197 0.0103 0.5596 1.0594 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1760 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6076 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626615 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521361276 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444985150 Ry :2S 001: 2S -59.371676171 Ry :2PP001: 2P* -51.073635877 Ry :2P 001: 2P -50.156234495 Ry :3S 001: 3S -6.039844945 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.935 0.000 0.000 550.935 :1S 002: 1S -860.281462287 Ry :2S 002: 2S -108.413521998 Ry :2PP002: 2P* -96.770118567 Ry :2P 002: 2P -94.082828420 Ry :3S 002: 3S -13.170288789 Ry :3PP002: 3P* -9.259237486 Ry :3P 002: 3P -8.890182518 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983800 0.000000 14883.114323 14889.098123 :RTO002: 2 39.160083 0.000000 34991.577388 35030.737471 :RTO003: 3 13.990035 0.000000 0.000000 13.990035 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515031 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510132 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192465 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546467 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521490 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512642 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192635 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003463 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000162 :DIS : CHARGE DISTANCE ( 0.0003463 for atom 1 spin 1) 0.0001946 :BIG check (qbig,qrms,qtot) 0.115D-03 0.168D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88515 DISTAN 0.0000699 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000592 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.322D+01 :INFO : Number of Memory Steps 8 Skipping 346 :INFO : Reduction 1.0084 Expected 0.1043 Next 0.3523 All 1.0117 :INFO : Bounds 0.378D-01 0.200D+00 0.284D+00 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 3.219 RED 1.008 PRED 0.104 NEXT 0.352 :INFO : DMIXM and Projections 0.378D-01 0.352D+00 :DIRP : |BROYD|= 0.517D-03 |PRATT|= 0.353D-04 ANGLE= 28.3 DEGREES :DIRB : |BROYD|= 0.181D-02 |PRATT|= 0.116D-03 ANGLE= 44.6 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548410 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521769 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511365 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304756 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.272 0.000 0.000 -151.272 partial forces :FOR003: 3.ATOM 15.271 0.000 0.000 -15.271 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 -151.272 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.271 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 -151.272000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.271000000 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 = 0.34256E+00 :EFG001: EFG = 0.45616 *10**21 V / m**2 V20 TOT/SRF= 0.39505 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22808 0.00000 0.00000 -0.22808 0.00000 0.00000 0.00000 -0.22808 0.00000 0.00000 -0.22808 0.00000 0.00000 0.00000 0.45616 0.00000 0.00000 0.45616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59677 *10**21 V / m**2 V20 TOT/SRF= -3.98092 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29838 0.00000 0.00000 2.29838 0.00000 0.00000 0.00000 2.29838 0.00000 0.00000 2.29838 0.00000 0.00000 0.00000 -4.59677 0.00000 0.00000 -4.59677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.037 0.000 0.000 -702.037 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.347 0.000 0.000 -15.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047314E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047314E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557366E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557366E-02 :DEN : DENSITY INTEGRALS = -5974.762138 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46603 v5,v5c,v5x -1.37075 -0.60355 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523224 -3.5523224 -3.5443427 -3.5443427 -3.5427060 :EIG00006: -3.5408964 -2.9731881 -2.9728205 -2.1773794 -2.1773269 :EIG00011: -2.1767879 -2.1766330 -2.1759201 -2.1759201 -2.1757883 :EIG00016: -2.1757883 -2.1748200 -2.1747825 -0.4962474 -0.3967198 :EIG00021: -0.0044159 0.0916039 0.1379083 0.1379083 0.1729761 :EIG00026: 0.2340581 0.2340581 0.2736307 0.2927081 0.3474939 :EIG00031: 0.3562880 0.3562880 0.3945377 0.4766711 0.5779040 :EIG00036: 0.5779040 0.6147296 0.7289526 0.7628369 0.8250519 :EIG00041: 0.8250519 0.8257878 0.9272204 1.0980770 1.1368584 :EIG00046: 1.1368584 1.1625288 1.2070640 1.2198548 1.2198548 :EIG00051: 1.3343336 1.3741268 1.5010653 1.5085670 1.5085670 :EIG00056: 1.6338725 1.6338725 1.6412411 1.7081395 1.7081395 :EIG00061: 1.7565430 1.7741959 1.8150000 1.9704014 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178329 2.00000000 :BAN00025: 25 0.140291 0.206673 2.00000000 :BAN00026: 26 0.181357 0.244936 2.00000000 :BAN00027: 27 0.208300 0.250255 2.00000000 :BAN00028: 28 0.216037 0.296836 2.00000000 :BAN00029: 29 0.222539 0.315580 2.00000000 :BAN00030: 30 0.231441 0.347495 1.95330972 :BAN00031: 31 0.286542 0.365995 1.89432144 :BAN00032: 32 0.286602 0.370033 1.86357401 :BAN00033: 33 0.322183 0.460001 0.17748202 :BAN00034: 34 0.322944 0.484484 0.11131282 :BAN00035: 35 0.402965 0.577904 0.00000000 :BAN00036: 36 0.403000 0.578040 0.00000000 :BAN00037: 37 0.614730 0.793148 0.00000000 :BAN00038: 38 0.626972 0.816273 0.00000000 :BAN00039: 39 0.691212 0.862987 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153056 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3392 1.2496 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1505 0.2690 0.0243 0.1889 :VZZ001: EFG INSIDE SPHERE 1 = 0.473059 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851873 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626137 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0124 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129478 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522514840 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9505764299 = 26.122183369 sum_i Sigma_oo(i)*n(i)/2= 81.5939228436 *n/2= 81.6017492003 :EORB -0.683709846484 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445004862 Ry :2S 001: 2S -59.371708067 Ry :2PP001: 2P* -51.073666984 Ry :2P 001: 2P -50.156265662 Ry :3S 001: 3S -6.039843341 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.086 0.000 0.000 551.086 :1S 002: 1S -860.281547272 Ry :2S 002: 2S -108.413599168 Ry :2PP002: 2P* -96.770196738 Ry :2P 002: 2P -94.082906450 Ry :3S 002: 3S -13.170360775 Ry :3PP002: 3P* -9.259309227 Ry :3P 002: 3P -8.890254105 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983289 0.000000 14883.115772 14889.099061 :RTO002: 2 39.161097 0.000000 34991.575404 35030.736501 :RTO003: 3 13.990056 0.000000 0.000000 13.990056 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515431 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522485 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511593 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548410 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511365 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000847 for atom 1 spin 1) 0.0000367 :BIG check (qbig,qrms,qtot) 0.282D-04 0.356D-04 0.367D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88509 DISTAN 0.0000146 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000205 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 347 :INFO : Reduction 0.2857 Expected 0.3523 Next 0.9910 All 0.3354 :INFO : Bounds 0.757D-01 0.200D+00 0.101D+00 0.757D-01 :DIRM : MEMORY 8/8 RESCALE 3.281 RED 0.286 PRED 0.352 NEXT 0.991 :INFO : DMIXM and Projections 0.757D-01 0.991D+00 :DIRP : |BROYD|= 0.268D-04 |PRATT|= 0.150D-04 ANGLE= 95.6 DEGREES :DIRB : |BROYD|= 0.110D-03 |PRATT|= 0.779D-04 ANGLE= 45.6 DEGREES MSEC1 MIXING SCHEME WITH 0.076 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7548523 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521787 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511334 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192618 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304718 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.951 0.000 0.000 -150.951 partial forces :FOR003: 3.ATOM 15.347 0.000 0.000 -15.347 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 -150.951 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.347 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 -150.951000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.347000000 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 = 0.34257E+00 :EFG001: EFG = 0.45596 *10**21 V / m**2 V20 TOT/SRF= 0.39487 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22798 0.00000 0.00000 -0.22798 0.00000 0.00000 0.00000 -0.22798 0.00000 0.00000 -0.22798 0.00000 0.00000 0.00000 0.45596 0.00000 0.00000 0.45596 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59701 *10**21 V / m**2 V20 TOT/SRF= -3.98112 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29850 0.00000 0.00000 2.29850 0.00000 0.00000 0.00000 2.29850 0.00000 0.00000 2.29850 0.00000 0.00000 0.00000 -4.59701 0.00000 0.00000 -4.59701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.965 0.000 0.000 -701.965 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.352 0.000 0.000 -15.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401873E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401873E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047408E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047408E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557499E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557499E-02 :DEN : DENSITY INTEGRALS = -5974.762395 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46603 v5,v5c,v5x -1.37075 -0.60354 -0.76721 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67548 v5,v5c,v5x 0.00288 0.67837 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523192 -3.5523192 -3.5443395 -3.5443395 -3.5427011 :EIG00006: -3.5408916 -2.9731917 -2.9728241 -2.1773778 -2.1773253 :EIG00011: -2.1767863 -2.1766314 -2.1759185 -2.1759185 -2.1757867 :EIG00016: -2.1757867 -2.1748184 -2.1747809 -0.4962452 -0.3967181 :EIG00021: -0.0044147 0.0916070 0.1379119 0.1379119 0.1729797 :EIG00026: 0.2340610 0.2340610 0.2736338 0.2927123 0.3474973 :EIG00031: 0.3562913 0.3562913 0.3945408 0.4766717 0.5779058 :EIG00036: 0.5779058 0.6147309 0.7289552 0.7628385 0.8250525 :EIG00041: 0.8250525 0.8257897 0.9272212 1.0980759 1.1368594 :EIG00046: 1.1368594 1.1625291 1.2070642 1.2198556 1.2198556 :EIG00051: 1.3343342 1.3741286 1.5010665 1.5085674 1.5085674 :EIG00056: 1.6338730 1.6338730 1.6412445 1.7081414 1.7081414 :EIG00061: 1.7565439 1.7741982 1.8150009 1.9704007 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124238 0.178331 2.00000000 :BAN00025: 25 0.140294 0.206676 2.00000000 :BAN00026: 26 0.181359 0.244940 2.00000000 :BAN00027: 27 0.208303 0.250258 2.00000000 :BAN00028: 28 0.216041 0.296840 2.00000000 :BAN00029: 29 0.222542 0.315583 2.00000000 :BAN00030: 30 0.231443 0.347498 1.95331070 :BAN00031: 31 0.286546 0.365999 1.89431976 :BAN00032: 32 0.286606 0.370037 1.86357115 :BAN00033: 33 0.322188 0.460004 0.17748339 :BAN00034: 34 0.322948 0.484485 0.11131500 :BAN00035: 35 0.402968 0.577906 0.00000000 :BAN00036: 36 0.403003 0.578042 0.00000000 :BAN00037: 37 0.614731 0.793149 0.00000000 :BAN00038: 38 0.626973 0.816275 0.00000000 :BAN00039: 39 0.691213 0.862989 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43154 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152670 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2489 1.2244 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.517719 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852086 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634866 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521537750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445004085 Ry :2S 001: 2S -59.371706671 Ry :2PP001: 2P* -51.073665702 Ry :2P 001: 2P -50.156264370 Ry :3S 001: 3S -6.039839692 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.050 0.000 0.000 551.050 :1S 002: 1S -860.281544661 Ry :2S 002: 2S -108.413596616 Ry :2PP002: 2P* -96.770194163 Ry :2P 002: 2P -94.082903878 Ry :3S 002: 3S -13.170359098 Ry :3PP002: 3P* -9.259307564 Ry :3P 002: 3P -8.890252462 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983047 0.000000 14883.115960 14889.099007 :RTO002: 2 39.162673 0.000000 34991.574774 35030.737447 :RTO003: 3 13.990097 0.000000 0.000000 13.990097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517746 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518618 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513721 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193284 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7548523 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521787 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511334 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192618 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002372 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002143 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000629 :DIS : CHARGE DISTANCE ( 0.0002372 for atom 1 spin 1) 0.0001715 :BIG check (qbig,qrms,qtot) 0.791D-04 0.133D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88511 DISTAN 0.0000655 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000960 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.335D+01 :INFO : Number of Memory Steps 8 Skipping 348 :INFO : Reduction 4.5944 Expected 0.9910 Next 0.1532 All 4.6798 :INFO : Bounds 0.378D-01 0.200D+00 0.653D+00 0.378D-01 :DIRM : MEMORY 8/8 RESCALE 3.349 RED 4.594 PRED 0.991 NEXT 0.153 :INFO : DMIXM and Projections 0.378D-01 0.153D+00 :DIRP : |BROYD|= 0.826D-04 |PRATT|= 0.344D-04 ANGLE= 56.0 DEGREES :DIRB : |BROYD|= 0.264D-03 |PRATT|= 0.182D-03 ANGLE= 44.5 DEGREES MSEC1 MIXING SCHEME WITH 0.038 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547951 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521806 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511507 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192712 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298922 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.915 0.000 0.000 -150.915 partial forces :FOR003: 3.ATOM 15.352 0.000 0.000 -15.352 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 -150.915 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.352 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 -150.915000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.352000000 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 = 0.34256E+00 :EFG001: EFG = 0.45515 *10**21 V / m**2 V20 TOT/SRF= 0.39417 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22757 0.00000 0.00000 -0.22757 0.00000 0.00000 0.00000 -0.22757 0.00000 0.00000 -0.22757 0.00000 0.00000 0.00000 0.45515 0.00000 0.00000 0.45515 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59682 *10**21 V / m**2 V20 TOT/SRF= -3.98096 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29841 0.00000 0.00000 2.29841 0.00000 0.00000 0.00000 2.29841 0.00000 0.00000 2.29841 0.00000 0.00000 0.00000 -4.59682 0.00000 0.00000 -4.59682 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.030 0.000 0.000 -702.030 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.347 0.000 0.000 -15.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401719E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401719E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047133E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047133E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557147E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557147E-02 :DEN : DENSITY INTEGRALS = -5974.762080 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46603 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523264 -3.5523264 -3.5443467 -3.5443467 -3.5427076 :EIG00006: -3.5408981 -2.9731894 -2.9728218 -2.1773765 -2.1773240 :EIG00011: -2.1767850 -2.1766301 -2.1759174 -2.1759174 -2.1757856 :EIG00016: -2.1757856 -2.1748173 -2.1747798 -0.4962488 -0.3967202 :EIG00021: -0.0044179 0.0915996 0.1379058 0.1379058 0.1729713 :EIG00026: 0.2340563 0.2340563 0.2736288 0.2927058 0.3474890 :EIG00031: 0.3562854 0.3562854 0.3945333 0.4766700 0.5779033 :EIG00036: 0.5779033 0.6147280 0.7289491 0.7628354 0.8250496 :EIG00041: 0.8250496 0.8257863 0.9272187 1.0980756 1.1368560 :EIG00046: 1.1368560 1.1625282 1.2070634 1.2198536 1.2198536 :EIG00051: 1.3343324 1.3741253 1.5010624 1.5085656 1.5085656 :EIG00056: 1.6338703 1.6338703 1.6412371 1.7081365 1.7081365 :EIG00061: 1.7565418 1.7741934 1.8149977 1.9704002 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124231 0.178327 2.00000000 :BAN00025: 25 0.140289 0.206671 2.00000000 :BAN00026: 26 0.181354 0.244934 2.00000000 :BAN00027: 27 0.208298 0.250250 2.00000000 :BAN00028: 28 0.216034 0.296833 2.00000000 :BAN00029: 29 0.222535 0.315578 2.00000000 :BAN00030: 30 0.231438 0.347490 1.95330621 :BAN00031: 31 0.286538 0.365993 1.89433523 :BAN00032: 32 0.286598 0.370031 1.86357585 :BAN00033: 33 0.322180 0.460000 0.17747234 :BAN00034: 34 0.322941 0.484482 0.11131037 :BAN00035: 35 0.402962 0.577903 0.00000000 :BAN00036: 36 0.402997 0.578039 0.00000000 :BAN00037: 37 0.614728 0.793147 0.00000000 :BAN00038: 38 0.626972 0.816270 0.00000000 :BAN00039: 39 0.691210 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152707 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2490 1.2244 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.517920 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6080 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634911 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521740661 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445009171 Ry :2S 001: 2S -59.371711199 Ry :2PP001: 2P* -51.073670248 Ry :2P 001: 2P -50.156268914 Ry :3S 001: 3S -6.039846463 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.066 0.000 0.000 551.066 :1S 002: 1S -860.281545620 Ry :2S 002: 2S -108.413597581 Ry :2PP002: 2P* -96.770195177 Ry :2P 002: 2P -94.082904888 Ry :3S 002: 3S -13.170357805 Ry :3PP002: 3P* -9.259306267 Ry :3P 002: 3P -8.890251126 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983101 0.000000 14883.115186 14889.098287 :RTO002: 2 39.162595 0.000000 34991.576859 35030.739454 :RTO003: 3 13.990085 0.000000 0.000000 13.990085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517486 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518995 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513541 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193217 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547951 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521806 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511507 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192712 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002127 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000481 :DIS : CHARGE DISTANCE ( 0.0002127 for atom 1 spin 1) 0.0001472 :BIG check (qbig,qrms,qtot) 0.709D-04 0.116D-03 0.147D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000603 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000899 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 349 :INFO : Reduction 0.9290 Expected 0.1532 Next 0.1524 All 0.9362 :INFO : Bounds 0.404D-01 0.200D+00 0.656D+00 0.404D-01 :DIRM : MEMORY 8/8 RESCALE 3.425 RED 0.929 PRED 0.153 NEXT 0.152 :INFO : DMIXM and Projections 0.404D-01 0.152D+00 :DIRP : |BROYD|= 0.716D-04 |PRATT|= 0.346D-04 ANGLE= 61.5 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.183D-03 ANGLE= 35.2 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521828 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192798 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.964 0.000 0.000 -150.964 partial forces :FOR003: 3.ATOM 15.347 0.000 0.000 -15.347 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 -150.964 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.347 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 -150.964000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.347000000 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 = 0.34255E+00 :EFG001: EFG = 0.45566 *10**21 V / m**2 V20 TOT/SRF= 0.39461 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22783 0.00000 0.00000 -0.22783 0.00000 0.00000 0.00000 -0.22783 0.00000 0.00000 -0.22783 0.00000 0.00000 0.00000 0.45566 0.00000 0.00000 0.45566 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59695 *10**21 V / m**2 V20 TOT/SRF= -3.98108 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29848 0.00000 0.00000 2.29848 0.00000 0.00000 0.00000 2.29848 0.00000 0.00000 2.29848 0.00000 0.00000 0.00000 -4.59695 0.00000 0.00000 -4.59695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.108 0.000 0.000 -702.108 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556838E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556838E-02 :DEN : DENSITY INTEGRALS = -5974.761695 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54208 -0.46603 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00288 0.67836 -0.67548 v5,v5c,v5x 0.00288 0.67836 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523308 -3.5523308 -3.5443511 -3.5443511 -3.5427160 :EIG00006: -3.5409065 -2.9731858 -2.9728182 -2.1773781 -2.1773256 :EIG00011: -2.1767866 -2.1766317 -2.1759189 -2.1759189 -2.1757871 :EIG00016: -2.1757871 -2.1748188 -2.1747813 -0.4962526 -0.3967231 :EIG00021: -0.0044207 0.0915946 0.1378999 0.1378999 0.1729662 :EIG00026: 0.2340515 0.2340515 0.2736233 0.2926986 0.3474843 :EIG00031: 0.3562798 0.3562798 0.3945292 0.4766683 0.5779001 :EIG00036: 0.5779001 0.6147253 0.7289446 0.7628320 0.8250477 :EIG00041: 0.8250477 0.8257824 0.9272163 1.0980757 1.1368533 :EIG00046: 1.1368533 1.1625273 1.2070624 1.2198516 1.2198516 :EIG00051: 1.3343307 1.3741220 1.5010592 1.5085641 1.5085641 :EIG00056: 1.6338683 1.6338683 1.6412310 1.7081328 1.7081328 :EIG00061: 1.7565394 1.7741888 1.8149955 1.9703999 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124227 0.178324 2.00000000 :BAN00025: 25 0.140285 0.206667 2.00000000 :BAN00026: 26 0.181350 0.244929 2.00000000 :BAN00027: 27 0.208294 0.250245 2.00000000 :BAN00028: 28 0.216028 0.296826 2.00000000 :BAN00029: 29 0.222529 0.315573 2.00000000 :BAN00030: 30 0.231433 0.347485 1.95330607 :BAN00031: 31 0.286531 0.365987 1.89433315 :BAN00032: 32 0.286592 0.370025 1.86357940 :BAN00033: 33 0.322174 0.459996 0.17747316 :BAN00034: 34 0.322934 0.484479 0.11130823 :BAN00035: 35 0.402958 0.577900 0.00000000 :BAN00036: 36 0.402992 0.578036 0.00000000 :BAN00037: 37 0.614725 0.793144 0.00000000 :BAN00038: 38 0.626970 0.816267 0.00000000 :BAN00039: 39 0.691207 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152735 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2490 1.2244 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.516708 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852058 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634902 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521959363 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012378 Ry :2S 001: 2S -59.371714747 Ry :2PP001: 2P* -51.073673716 Ry :2P 001: 2P -50.156272388 Ry :3S 001: 3S -6.039852038 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.097 0.000 0.000 551.097 :1S 002: 1S -860.281548415 Ry :2S 002: 2S -108.413600397 Ry :2PP002: 2P* -96.770198011 Ry :2P 002: 2P -94.082907722 Ry :3S 002: 3S -13.170359348 Ry :3PP002: 3P* -9.259307802 Ry :3P 002: 3P -8.890252636 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983138 0.000000 14883.114637 14889.097776 :RTO002: 2 39.162579 0.000000 34991.578517 35030.741096 :RTO003: 3 13.990066 0.000000 0.000000 13.990066 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517260 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513442 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521828 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192798 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001625 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000345 :DIS : CHARGE DISTANCE ( 0.0001961 for atom 1 spin 1) 0.0001310 :BIG check (qbig,qrms,qtot) 0.654D-04 0.105D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000568 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000842 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.351D+01 :INFO : Number of Memory Steps 8 Skipping 350 :INFO : Reduction 0.9391 Expected 0.1524 Next 0.1600 All 0.9363 :INFO : Bounds 0.432D-01 0.200D+00 0.625D+00 0.432D-01 :DIRM : MEMORY 8/8 RESCALE 3.506 RED 0.939 PRED 0.152 NEXT 0.160 :INFO : DMIXM and Projections 0.432D-01 0.160D+00 :DIRP : |BROYD|= 0.639D-04 |PRATT|= 0.356D-04 ANGLE= 62.9 DEGREES :DIRB : |BROYD|= 0.219D-03 |PRATT|= 0.183D-03 ANGLE= 30.6 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547247 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511656 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192870 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298934 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.011 0.000 0.000 -151.011 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.011 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34254E+00 :EFG001: EFG = 0.45716 *10**21 V / m**2 V20 TOT/SRF= 0.39591 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22858 0.00000 0.00000 -0.22858 0.00000 0.00000 0.00000 -0.22858 0.00000 0.00000 -0.22858 0.00000 0.00000 0.00000 0.45716 0.00000 0.00000 0.45716 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59734 *10**21 V / m**2 V20 TOT/SRF= -3.98142 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29867 0.00000 0.00000 2.29867 0.00000 0.00000 0.00000 2.29867 0.00000 0.00000 2.29867 0.00000 0.00000 0.00000 -4.59734 0.00000 0.00000 -4.59734 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.183 0.000 0.000 -702.183 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.335 0.000 0.000 -15.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401459E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401459E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046698E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046698E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556582E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556582E-02 :DEN : DENSITY INTEGRALS = -5974.761458 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37075 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523317 -3.5523317 -3.5443520 -3.5443520 -3.5427245 :EIG00006: -3.5409150 -2.9731817 -2.9728140 -2.1773799 -2.1773274 :EIG00011: -2.1767884 -2.1766335 -2.1759206 -2.1759206 -2.1757888 :EIG00016: -2.1757888 -2.1748205 -2.1747830 -0.4962561 -0.3967260 :EIG00021: -0.0044228 0.0915918 0.1378949 0.1378949 0.1729645 :EIG00026: 0.2340475 0.2340475 0.2736182 0.2926920 0.3474832 :EIG00031: 0.3562754 0.3562754 0.3945289 0.4766671 0.5778974 :EIG00036: 0.5778974 0.6147230 0.7289418 0.7628289 0.8250467 :EIG00041: 0.8250467 0.8257786 0.9272144 1.0980764 1.1368512 :EIG00046: 1.1368512 1.1625268 1.2070617 1.2198500 1.2198500 :EIG00051: 1.3343294 1.3741190 1.5010570 1.5085632 1.5085632 :EIG00056: 1.6338670 1.6338670 1.6412257 1.7081300 1.7081300 :EIG00061: 1.7565374 1.7741845 1.8149944 1.9704001 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124224 0.178321 2.00000000 :BAN00025: 25 0.140281 0.206664 2.00000000 :BAN00026: 26 0.181347 0.244924 2.00000000 :BAN00027: 27 0.208291 0.250242 2.00000000 :BAN00028: 28 0.216023 0.296820 2.00000000 :BAN00029: 29 0.222526 0.315568 2.00000000 :BAN00030: 30 0.231430 0.347484 1.95330969 :BAN00031: 31 0.286526 0.365983 1.89431629 :BAN00032: 32 0.286588 0.370020 1.86358231 :BAN00033: 33 0.322168 0.459993 0.17748308 :BAN00034: 34 0.322929 0.484478 0.11130863 :BAN00035: 35 0.402955 0.577897 0.00000000 :BAN00036: 36 0.402989 0.578033 0.00000000 :BAN00037: 37 0.614723 0.793143 0.00000000 :BAN00038: 38 0.626970 0.816264 0.00000000 :BAN00039: 39 0.691205 0.862978 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2489 1.2244 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.514435 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634869 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522118609 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012187 Ry :2S 001: 2S -59.371715281 Ry :2PP001: 2P* -51.073674114 Ry :2P 001: 2P -50.156272799 Ry :3S 001: 3S -6.039855287 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.130 0.000 0.000 551.130 :1S 002: 1S -860.281549934 Ry :2S 002: 2S -108.413602201 Ry :2PP002: 2P* -96.770199771 Ry :2P 002: 2P -94.082909488 Ry :3S 002: 3S -13.170361047 Ry :3PP002: 3P* -9.259309498 Ry :3P 002: 3P -8.890254326 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983170 0.000000 14883.114276 14889.097446 :RTO002: 2 39.162587 0.000000 34991.579766 35030.742354 :RTO003: 3 13.990044 0.000000 0.000000 13.990044 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517123 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519441 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513395 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547247 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511656 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192870 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001527 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DIS : CHARGE DISTANCE ( 0.0001836 for atom 1 spin 1) 0.0001201 :BIG check (qbig,qrms,qtot) 0.612D-04 0.980D-04 0.120D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88494 DISTAN 0.0000542 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000788 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.362D+01 :INFO : Number of Memory Steps 8 Skipping 351 :INFO : Reduction 0.9448 Expected 0.1600 Next 0.1707 All 0.9372 :INFO : Bounds 0.461D-01 0.200D+00 0.586D+00 0.461D-01 :DIRM : MEMORY 8/8 RESCALE 3.620 RED 0.945 PRED 0.160 NEXT 0.171 :INFO : DMIXM and Projections 0.461D-01 0.171D+00 :DIRP : |BROYD|= 0.341D-04 |PRATT|= 0.374D-04 ANGLE= 72.2 DEGREES :DIRB : |BROYD|= 0.109D-03 |PRATT|= 0.183D-03 ANGLE= 39.1 DEGREES MSEC1 MIXING SCHEME WITH 0.046 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547038 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521876 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511699 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192906 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.053 0.000 0.000 -151.053 partial forces :FOR003: 3.ATOM 15.335 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.053 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.053000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.335000000 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 = 0.34254E+00 :EFG001: EFG = 0.45740 *10**21 V / m**2 V20 TOT/SRF= 0.39612 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22870 0.00000 0.00000 -0.22870 0.00000 0.00000 0.00000 -0.22870 0.00000 0.00000 -0.22870 0.00000 0.00000 0.00000 0.45740 0.00000 0.00000 0.45740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59740 *10**21 V / m**2 V20 TOT/SRF= -3.98147 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29870 0.00000 0.00000 2.29870 0.00000 0.00000 0.00000 2.29870 0.00000 0.00000 2.29870 0.00000 0.00000 0.00000 -4.59740 0.00000 0.00000 -4.59740 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.195 0.000 0.000 -702.195 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046587E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046587E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556454E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556454E-02 :DEN : DENSITY INTEGRALS = -5974.761373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37075 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523321 -3.5523321 -3.5443523 -3.5443523 -3.5427266 :EIG00006: -3.5409171 -2.9731810 -2.9728134 -2.1773804 -2.1773279 :EIG00011: -2.1767889 -2.1766340 -2.1759211 -2.1759211 -2.1757893 :EIG00016: -2.1757893 -2.1748210 -2.1747835 -0.4962574 -0.3967271 :EIG00021: -0.0044238 0.0915906 0.1378933 0.1378933 0.1729638 :EIG00026: 0.2340461 0.2340461 0.2736167 0.2926901 0.3474826 :EIG00031: 0.3562739 0.3562739 0.3945287 0.4766663 0.5778964 :EIG00036: 0.5778964 0.6147218 0.7289405 0.7628276 0.8250458 :EIG00041: 0.8250458 0.8257770 0.9272133 1.0980758 1.1368499 :EIG00046: 1.1368499 1.1625263 1.2070610 1.2198491 1.2198491 :EIG00051: 1.3343285 1.3741176 1.5010557 1.5085624 1.5085624 :EIG00056: 1.6338659 1.6338659 1.6412236 1.7081287 1.7081287 :EIG00061: 1.7565362 1.7741827 1.8149936 1.9703995 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178320 2.00000000 :BAN00025: 25 0.140280 0.206662 2.00000000 :BAN00026: 26 0.181345 0.244923 2.00000000 :BAN00027: 27 0.208290 0.250241 2.00000000 :BAN00028: 28 0.216021 0.296818 2.00000000 :BAN00029: 29 0.222524 0.315566 2.00000000 :BAN00030: 30 0.231429 0.347483 1.95331076 :BAN00031: 31 0.286525 0.365981 1.89431191 :BAN00032: 32 0.286586 0.370019 1.86358271 :BAN00033: 33 0.322166 0.459992 0.17748552 :BAN00034: 34 0.322927 0.484477 0.11130909 :BAN00035: 35 0.402954 0.577896 0.00000000 :BAN00036: 36 0.402988 0.578032 0.00000000 :BAN00037: 37 0.614722 0.793142 0.00000000 :BAN00038: 38 0.626969 0.816263 0.00000000 :BAN00039: 39 0.691204 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152754 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2489 1.2244 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513912 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634875 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619309 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522173480 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012343 Ry :2S 001: 2S -59.371715421 Ry :2PP001: 2P* -51.073674242 Ry :2P 001: 2P -50.156272928 Ry :3S 001: 3S -6.039856147 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.132 0.000 0.000 551.132 :1S 002: 1S -860.281550672 Ry :2S 002: 2S -108.413603027 Ry :2PP002: 2P* -96.770200588 Ry :2P 002: 2P -94.082910306 Ry :3S 002: 3S -13.170361543 Ry :3PP002: 3P* -9.259309992 Ry :3P 002: 3P -8.890254814 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983179 0.000000 14883.114037 14889.097215 :RTO002: 2 39.162578 0.000000 34991.580549 35030.743127 :RTO003: 3 13.990040 0.000000 0.000000 13.990040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517121 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519460 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513384 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193092 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547038 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521876 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511699 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192906 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001822 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001475 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000205 :DIS : CHARGE DISTANCE ( 0.0001822 for atom 1 spin 1) 0.0001167 :BIG check (qbig,qrms,qtot) 0.607D-04 0.961D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88492 DISTAN 0.0000533 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000768 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 352 :INFO : Reduction 0.9796 Expected 0.1707 Next 0.1757 All 0.9748 :INFO : Bounds 0.473D-01 0.200D+00 0.569D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.735 RED 0.980 PRED 0.171 NEXT 0.176 :INFO : DMIXM and Projections 0.473D-01 0.176D+00 :DIRP : |BROYD|= 0.473D-05 |PRATT|= 0.390D-04 ANGLE= 97.9 DEGREES :DIRB : |BROYD|= 0.159D-04 |PRATT|= 0.183D-03 ANGLE= 75.4 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546993 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192911 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.063 0.000 0.000 -151.063 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -151.063 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -151.063000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34254E+00 :EFG001: EFG = 0.45732 *10**21 V / m**2 V20 TOT/SRF= 0.39605 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22866 0.00000 0.00000 -0.22866 0.00000 0.00000 0.00000 -0.22866 0.00000 0.00000 -0.22866 0.00000 0.00000 0.00000 0.45732 0.00000 0.00000 0.45732 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59735 *10**21 V / m**2 V20 TOT/SRF= -3.98142 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29867 0.00000 0.00000 2.29867 0.00000 0.00000 0.00000 2.29867 0.00000 0.00000 2.29867 0.00000 0.00000 0.00000 -4.59735 0.00000 0.00000 -4.59735 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.189 0.000 0.000 -702.189 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.335 0.000 0.000 -15.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401429E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401429E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046572E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046572E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556442E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556442E-02 :DEN : DENSITY INTEGRALS = -5974.761372 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523321 -3.5523321 -3.5443523 -3.5443523 -3.5427264 :EIG00006: -3.5409168 -2.9731812 -2.9728136 -2.1773803 -2.1773278 :EIG00011: -2.1767888 -2.1766339 -2.1759211 -2.1759211 -2.1757893 :EIG00016: -2.1757893 -2.1748209 -2.1747834 -0.4962575 -0.3967272 :EIG00021: -0.0044240 0.0915906 0.1378934 0.1378934 0.1729638 :EIG00026: 0.2340461 0.2340461 0.2736168 0.2926902 0.3474826 :EIG00031: 0.3562739 0.3562739 0.3945287 0.4766661 0.5778963 :EIG00036: 0.5778963 0.6147217 0.7289404 0.7628276 0.8250456 :EIG00041: 0.8250456 0.8257769 0.9272131 1.0980754 1.1368497 :EIG00046: 1.1368497 1.1625262 1.2070609 1.2198489 1.2198489 :EIG00051: 1.3343283 1.3741175 1.5010555 1.5085622 1.5085622 :EIG00056: 1.6338657 1.6338657 1.6412236 1.7081285 1.7081285 :EIG00061: 1.7565360 1.7741826 1.8149934 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178320 2.00000000 :BAN00025: 25 0.140280 0.206662 2.00000000 :BAN00026: 26 0.181345 0.244923 2.00000000 :BAN00027: 27 0.208290 0.250241 2.00000000 :BAN00028: 28 0.216022 0.296818 2.00000000 :BAN00029: 29 0.222524 0.315566 2.00000000 :BAN00030: 30 0.231429 0.347483 1.95331074 :BAN00031: 31 0.286525 0.365981 1.89431222 :BAN00032: 32 0.286586 0.370019 1.86358246 :BAN00033: 33 0.322167 0.459992 0.17748533 :BAN00034: 34 0.322927 0.484477 0.11130924 :BAN00035: 35 0.402954 0.577896 0.00000000 :BAN00036: 36 0.402988 0.578032 0.00000000 :BAN00037: 37 0.614722 0.793142 0.00000000 :BAN00038: 38 0.626969 0.816262 0.00000000 :BAN00039: 39 0.691204 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152752 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2489 1.2244 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.513996 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634877 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522171938 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012713 Ry :2S 001: 2S -59.371715587 Ry :2PP001: 2P* -51.073674436 Ry :2P 001: 2P -50.156273119 Ry :3S 001: 3S -6.039856055 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.128 0.000 0.000 551.128 :1S 002: 1S -860.281550639 Ry :2S 002: 2S -108.413603012 Ry :2PP002: 2P* -96.770200572 Ry :2P 002: 2P -94.082910291 Ry :3S 002: 3S -13.170361455 Ry :3PP002: 3P* -9.259309905 Ry :3P 002: 3P -8.890254725 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983178 0.000000 14883.114004 14889.097181 :RTO002: 2 39.162573 0.000000 34991.580688 35030.743260 :RTO003: 3 13.990041 0.000000 0.000000 13.990041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517139 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519444 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193097 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546993 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192911 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001836 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001467 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000204 :DIS : CHARGE DISTANCE ( 0.0001836 for atom 1 spin 1) 0.0001169 :BIG check (qbig,qrms,qtot) 0.612D-04 0.963D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88491 DISTAN 0.0000534 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000768 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 353 :INFO : Reduction 1.0009 Expected 0.1757 Next 0.1765 All 1.0001 :INFO : Bounds 0.473D-01 0.200D+00 0.566D+00 0.473D-01 :DIRM : MEMORY 8/8 RESCALE 3.862 RED 1.001 PRED 0.176 NEXT 0.177 :INFO : DMIXM and Projections 0.473D-01 0.177D+00 :DIRP : |BROYD|= 0.500D-05 |PRATT|= 0.404D-04 ANGLE= 121.8 DEGREES :DIRB : |BROYD|= 0.175D-04 |PRATT|= 0.183D-03 ANGLE= 135.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546998 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521883 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511710 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192908 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.061 0.000 0.000 -151.061 partial forces :FOR003: 3.ATOM 15.335 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.335000000 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 = 0.34254E+00 :EFG001: EFG = 0.45731 *10**21 V / m**2 V20 TOT/SRF= 0.39604 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22866 0.00000 0.00000 -0.22866 0.00000 0.00000 0.00000 -0.22866 0.00000 0.00000 -0.22866 0.00000 0.00000 0.00000 0.45731 0.00000 0.00000 0.45731 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59729 *10**21 V / m**2 V20 TOT/SRF= -3.98137 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29864 0.00000 0.00000 2.29864 0.00000 0.00000 0.00000 2.29864 0.00000 0.00000 2.29864 0.00000 0.00000 0.00000 -4.59729 0.00000 0.00000 -4.59729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.185 0.000 0.000 -702.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.335 0.000 0.000 -15.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401445E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401445E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046583E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046583E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556459E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556459E-02 :DEN : DENSITY INTEGRALS = -5974.761391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523320 -3.5523320 -3.5443522 -3.5443522 -3.5427260 :EIG00006: -3.5409165 -2.9731814 -2.9728138 -2.1773801 -2.1773276 :EIG00011: -2.1767885 -2.1766337 -2.1759208 -2.1759208 -2.1757890 :EIG00016: -2.1757890 -2.1748207 -2.1747832 -0.4962573 -0.3967270 :EIG00021: -0.0044239 0.0915908 0.1378936 0.1378936 0.1729640 :EIG00026: 0.2340463 0.2340463 0.2736170 0.2926905 0.3474828 :EIG00031: 0.3562742 0.3562742 0.3945288 0.4766662 0.5778964 :EIG00036: 0.5778964 0.6147218 0.7289406 0.7628277 0.8250456 :EIG00041: 0.8250456 0.8257770 0.9272132 1.0980753 1.1368498 :EIG00046: 1.1368498 1.1625262 1.2070609 1.2198490 1.2198490 :EIG00051: 1.3343284 1.3741176 1.5010556 1.5085622 1.5085622 :EIG00056: 1.6338657 1.6338657 1.6412239 1.7081286 1.7081286 :EIG00061: 1.7565361 1.7741828 1.8149935 1.9703992 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178320 2.00000000 :BAN00025: 25 0.140280 0.206662 2.00000000 :BAN00026: 26 0.181346 0.244923 2.00000000 :BAN00027: 27 0.208290 0.250241 2.00000000 :BAN00028: 28 0.216022 0.296818 2.00000000 :BAN00029: 29 0.222524 0.315566 2.00000000 :BAN00030: 30 0.231429 0.347484 1.95331071 :BAN00031: 31 0.286525 0.365981 1.89431238 :BAN00032: 32 0.286587 0.370019 1.86358231 :BAN00033: 33 0.322167 0.459992 0.17748530 :BAN00034: 34 0.322928 0.484477 0.11130930 :BAN00035: 35 0.402954 0.577896 0.00000000 :BAN00036: 36 0.402988 0.578032 0.00000000 :BAN00037: 37 0.614722 0.793142 0.00000000 :BAN00038: 38 0.626969 0.816263 0.00000000 :BAN00039: 39 0.691204 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43152 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152751 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2489 1.2244 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1502 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.514061 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852052 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634877 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129435 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -94.522159859 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445013052 Ry :2S 001: 2S -59.371715730 Ry :2PP001: 2P* -51.073674608 Ry :2P 001: 2P -50.156273289 Ry :3S 001: 3S -6.039855871 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.126 0.000 0.000 551.126 :1S 002: 1S -860.281550278 Ry :2S 002: 2S -108.413602689 Ry :2PP002: 2P* -96.770200242 Ry :2P 002: 2P -94.082909962 Ry :3S 002: 3S -13.170361222 Ry :3PP002: 3P* -9.259309672 Ry :3P 002: 3P -8.890254495 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983176 0.000000 14883.114038 14889.097213 :RTO002: 2 39.162569 0.000000 34991.580642 35030.743212 :RTO003: 3 13.990042 0.000000 0.000000 13.990042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517150 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513387 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193101 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546998 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521883 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511710 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192908 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001844 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001468 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000210 :DIS : CHARGE DISTANCE ( 0.0001844 for atom 1 spin 1) 0.0001174 :BIG check (qbig,qrms,qtot) 0.615D-04 0.966D-04 0.117D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88492 DISTAN 0.0000536 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000771 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 354 :INFO : Reduction 1.0038 Expected 0.1765 Next 0.0940 All 1.0041 :INFO : Bounds 0.471D-01 0.200D+00 0.106D+01 0.471D-01 :DIRM : MEMORY 8/8 RESCALE 4.002 RED 1.004 PRED 0.177 NEXT 0.094 :INFO : DMIXM and Projections 0.471D-01 0.940D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.418D-04 ANGLE= 127.6 DEGREES :DIRB : |BROYD|= 0.630D-03 |PRATT|= 0.184D-03 ANGLE= 137.8 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547256 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521951 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298937 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.059 0.000 0.000 -151.059 partial forces :FOR003: 3.ATOM 15.335 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.335000000 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 = 0.34255E+00 :EFG001: EFG = 0.45438 *10**21 V / m**2 V20 TOT/SRF= 0.39351 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22719 0.00000 0.00000 -0.22719 0.00000 0.00000 0.00000 -0.22719 0.00000 0.00000 -0.22719 0.00000 0.00000 0.00000 0.45438 0.00000 0.00000 0.45438 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59744 *10**21 V / m**2 V20 TOT/SRF= -3.98150 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29872 0.00000 0.00000 2.29872 0.00000 0.00000 0.00000 2.29872 0.00000 0.00000 2.29872 0.00000 0.00000 0.00000 -4.59744 0.00000 0.00000 -4.59744 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.950 0.000 0.000 -701.950 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.352 0.000 0.000 -15.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401609E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401609E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047042E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047042E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556750E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556750E-02 :DEN : DENSITY INTEGRALS = -5974.761339 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54207 -0.46603 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523327 -3.5523327 -3.5443530 -3.5443530 -3.5427114 :EIG00006: -3.5409018 -2.9731871 -2.9728195 -2.1773801 -2.1773276 :EIG00011: -2.1767886 -2.1766337 -2.1759210 -2.1759210 -2.1757892 :EIG00016: -2.1757892 -2.1748209 -2.1747834 -0.4962524 -0.3967237 :EIG00021: -0.0044221 0.0915944 0.1379022 0.1379022 0.1729654 :EIG00026: 0.2340527 0.2340527 0.2736250 0.2927020 0.3474828 :EIG00031: 0.3562814 0.3562814 0.3945268 0.4766661 0.5778995 :EIG00036: 0.5778995 0.6147248 0.7289443 0.7628319 0.8250455 :EIG00041: 0.8250455 0.8257831 0.9272148 1.0980717 1.1368525 :EIG00046: 1.1368525 1.1625261 1.2070598 1.2198501 1.2198501 :EIG00051: 1.3343285 1.3741220 1.5010573 1.5085615 1.5085615 :EIG00056: 1.6338663 1.6338663 1.6412336 1.7081326 1.7081326 :EIG00061: 1.7565388 1.7741907 1.8149928 1.9703964 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124227 0.178324 2.00000000 :BAN00025: 25 0.140286 0.206667 2.00000000 :BAN00026: 26 0.181350 0.244930 2.00000000 :BAN00027: 27 0.208294 0.250245 2.00000000 :BAN00028: 28 0.216029 0.296829 2.00000000 :BAN00029: 29 0.222530 0.315574 2.00000000 :BAN00030: 30 0.231433 0.347484 1.95330324 :BAN00031: 31 0.286533 0.365989 1.89434729 :BAN00032: 32 0.286593 0.370027 1.86357642 :BAN00033: 33 0.322176 0.459995 0.17746440 :BAN00034: 34 0.322937 0.484478 0.11130865 :BAN00035: 35 0.402958 0.577899 0.00000000 :BAN00036: 36 0.402992 0.578035 0.00000000 :BAN00037: 37 0.614725 0.793143 0.00000000 :BAN00038: 38 0.626968 0.816266 0.00000000 :BAN00039: 39 0.691206 0.862981 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2490 1.2244 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.518700 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852065 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6080 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634980 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619321 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521987331 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445026168 Ry :2S 001: 2S -59.371724934 Ry :2PP001: 2P* -51.073684501 Ry :2P 001: 2P -50.156283117 Ry :3S 001: 3S -6.039852151 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.996 0.000 0.000 550.996 :1S 002: 1S -860.281551974 Ry :2S 002: 2S -108.413603484 Ry :2PP002: 2P* -96.770201176 Ry :2P 002: 2P -94.082910876 Ry :3S 002: 3S -13.170361444 Ry :3PP002: 3P* -9.259309896 Ry :3P 002: 3P -8.890254715 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983094 0.000000 14883.114555 14889.097649 :RTO002: 2 39.162575 0.000000 34991.579206 35030.741781 :RTO003: 3 13.990068 0.000000 0.000000 13.990068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517412 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519070 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513513 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193208 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547256 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521951 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192821 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002257 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001690 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000381 :DIS : CHARGE DISTANCE ( 0.0002257 for atom 1 spin 1) 0.0001443 :BIG check (qbig,qrms,qtot) 0.752D-04 0.116D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000608 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000905 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 355 :INFO : Reduction 1.1533 Expected 0.0940 Next 0.0443 All 1.1703 :INFO : Bounds 0.402D-01 0.200D+00 0.226D+01 0.402D-01 :DIRM : MEMORY 8/8 RESCALE 4.163 RED 1.153 PRED 0.094 NEXT 0.044 :INFO : DMIXM and Projections 0.402D-01 0.443D-01 :DIRP : |BROYD|= 0.952D-04 |PRATT|= 0.421D-04 ANGLE= 146.5 DEGREES :DIRB : |BROYD|= 0.451D-03 |PRATT|= 0.184D-03 ANGLE= 141.3 DEGREES MSEC1 MIXING SCHEME WITH 0.040 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547109 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522079 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511557 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192810 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298929 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.954 0.000 0.000 -150.954 partial forces :FOR003: 3.ATOM 15.352 0.000 0.000 -15.352 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 -150.954 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.352 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 -150.954000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.352000000 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 = 0.34256E+00 :EFG001: EFG = 0.45308 *10**21 V / m**2 V20 TOT/SRF= 0.39238 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22654 0.00000 0.00000 -0.22654 0.00000 0.00000 0.00000 -0.22654 0.00000 0.00000 -0.22654 0.00000 0.00000 0.00000 0.45308 0.00000 0.00000 0.45308 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59736 *10**21 V / m**2 V20 TOT/SRF= -3.98143 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29868 0.00000 0.00000 2.29868 0.00000 0.00000 0.00000 2.29868 0.00000 0.00000 2.29868 0.00000 0.00000 0.00000 -4.59736 0.00000 0.00000 -4.59736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.753 0.000 0.000 -701.753 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.368 0.000 0.000 -15.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401796E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401796E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047301E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047301E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556845E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556845E-02 :DEN : DENSITY INTEGRALS = -5974.761229 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523306 -3.5523306 -3.5443509 -3.5443509 -3.5427010 :EIG00006: -3.5408914 -2.9731906 -2.9728230 -2.1773819 -2.1773294 :EIG00011: -2.1767904 -2.1766355 -2.1759229 -2.1759229 -2.1757911 :EIG00016: -2.1757911 -2.1748228 -2.1747853 -0.4962502 -0.3967230 :EIG00021: -0.0044221 0.0915980 0.1379084 0.1379084 0.1729690 :EIG00026: 0.2340566 0.2340566 0.2736304 0.2927103 0.3474857 :EIG00031: 0.3562866 0.3562866 0.3945283 0.4766644 0.5779004 :EIG00036: 0.5779004 0.6147256 0.7289472 0.7628335 0.8250440 :EIG00041: 0.8250440 0.8257853 0.9272143 1.0980667 1.1368529 :EIG00046: 1.1368529 1.1625248 1.2070572 1.2198492 1.2198492 :EIG00051: 1.3343267 1.3741233 1.5010571 1.5085591 1.5085591 :EIG00056: 1.6338649 1.6338649 1.6412403 1.7081346 1.7081346 :EIG00061: 1.7565385 1.7741951 1.8149912 1.9703921 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124230 0.178325 2.00000000 :BAN00025: 25 0.140289 0.206671 2.00000000 :BAN00026: 26 0.181353 0.244936 2.00000000 :BAN00027: 27 0.208296 0.250250 2.00000000 :BAN00028: 28 0.216035 0.296837 2.00000000 :BAN00029: 29 0.222535 0.315580 2.00000000 :BAN00030: 30 0.231436 0.347486 1.95330218 :BAN00031: 31 0.286540 0.365994 1.89435648 :BAN00032: 32 0.286599 0.370032 1.86356998 :BAN00033: 33 0.322184 0.459997 0.17745938 :BAN00034: 34 0.322945 0.484478 0.11131197 :BAN00035: 35 0.402961 0.577900 0.00000000 :BAN00036: 36 0.402996 0.578036 0.00000000 :BAN00037: 37 0.614726 0.793143 0.00000000 :BAN00038: 38 0.626966 0.816268 0.00000000 :BAN00039: 39 0.691207 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43153 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152667 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3385 1.2490 1.2244 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1501 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.521243 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852082 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6080 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.635042 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129436 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521874361 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445037229 Ry :2S 001: 2S -59.371731918 Ry :2PP001: 2P* -51.073692164 Ry :2P 001: 2P -50.156290717 Ry :3S 001: 3S -6.039847726 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.884 0.000 0.000 550.884 :1S 002: 1S -860.281553995 Ry :2S 002: 2S -108.413605254 Ry :2PP002: 2P* -96.770202968 Ry :2P 002: 2P -94.082912665 Ry :3S 002: 3S -13.170363339 Ry :3PP002: 3P* -9.259311791 Ry :3P 002: 3P -8.890256613 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983019 0.000000 14883.114819 14889.097838 :RTO002: 2 39.162581 0.000000 34991.579258 35030.741840 :RTO003: 3 13.990081 0.000000 0.000000 13.990081 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517794 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518590 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513685 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547109 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522079 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511557 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192810 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002730 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000500 :DIS : CHARGE DISTANCE ( 0.0002730 for atom 1 spin 1) 0.0001706 :BIG check (qbig,qrms,qtot) 0.910D-04 0.137D-03 0.171D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000682 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001011 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 356 :INFO : Reduction 1.1201 Expected 0.0443 Next 0.2056 All 1.1178 :INFO : Bounds 0.360D-01 0.200D+00 0.486D+00 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 4.175 RED 1.120 PRED 0.044 NEXT 0.206 :INFO : DMIXM and Projections 0.360D-01 0.206D+00 :DIRP : |BROYD|= 0.987D-03 |PRATT|= 0.424D-04 ANGLE= 42.7 DEGREES :DIRB : |BROYD|= 0.381D-02 |PRATT|= 0.184D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545482 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521738 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512212 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193309 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298919 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.869 0.000 0.000 -150.869 partial forces :FOR003: 3.ATOM 15.368 0.000 0.000 -15.368 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 -150.869 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.368 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 -150.869000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.368000000 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 = 0.34246E+00 :EFG001: EFG = 0.46779 *10**21 V / m**2 V20 TOT/SRF= 0.40512 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23390 0.00000 0.00000 -0.23390 0.00000 0.00000 0.00000 -0.23390 0.00000 0.00000 -0.23390 0.00000 0.00000 0.00000 0.46779 0.00000 0.00000 0.46779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14770E+00 :EFG002: EFG = -4.60375 *10**21 V / m**2 V20 TOT/SRF= -3.98696 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30187 0.00000 0.00000 2.30187 0.00000 0.00000 0.00000 2.30187 0.00000 0.00000 2.30187 0.00000 0.00000 0.00000 -4.60375 0.00000 0.00000 -4.60375 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.930 0.000 0.000 -702.930 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.262 0.000 0.000 -15.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399525E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399525E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044424E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044424E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554369E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554369E-02 :DEN : DENSITY INTEGRALS = -5974.760295 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54216 -0.46604 v5,v5c,v5x -1.37076 -0.60357 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523448 -3.5523448 -3.5443648 -3.5443648 -3.5428060 :EIG00006: -3.5409965 -2.9731574 -2.9727898 -2.1773822 -2.1773297 :EIG00011: -2.1767906 -2.1766357 -2.1759219 -2.1759219 -2.1757901 :EIG00016: -2.1757901 -2.1748213 -2.1747838 -0.4962829 -0.3967437 :EIG00021: -0.0044380 0.0915617 0.1378477 0.1378477 0.1729418 :EIG00026: 0.2340124 0.2340124 0.2735713 0.2926274 0.3474658 :EIG00031: 0.3562330 0.3562330 0.3945220 0.4766639 0.5778790 :EIG00036: 0.5778790 0.6147059 0.7289138 0.7628049 0.8250425 :EIG00041: 0.8250425 0.8257492 0.9272019 1.0980918 1.1368357 :EIG00046: 1.1368357 1.1625282 1.2070640 1.2198422 1.2198422 :EIG00051: 1.3343273 1.3740975 1.5010397 1.5085633 1.5085633 :EIG00056: 1.6338604 1.6338604 1.6411704 1.7081059 1.7081059 :EIG00061: 1.7565260 1.7741437 1.8149914 1.9704108 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124195 0.178299 2.00000000 :BAN00025: 25 0.140250 0.206633 2.00000000 :BAN00026: 26 0.181318 0.244883 2.00000000 :BAN00027: 27 0.208266 0.250208 2.00000000 :BAN00028: 28 0.215976 0.296757 2.00000000 :BAN00029: 29 0.222487 0.315521 2.00000000 :BAN00030: 30 0.231400 0.347467 1.95333296 :BAN00031: 31 0.286475 0.365940 1.89420164 :BAN00032: 32 0.286542 0.369976 1.86361605 :BAN00033: 33 0.322113 0.459969 0.17754804 :BAN00034: 34 0.322874 0.484467 0.11130131 :BAN00035: 35 0.402924 0.577879 0.00000000 :BAN00036: 36 0.402959 0.578015 0.00000000 :BAN00037: 37 0.614706 0.793134 0.00000000 :BAN00038: 38 0.626970 0.816241 0.00000000 :BAN00039: 39 0.691189 0.862951 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84081 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43149 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152996 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4813 6.2212 0.0303 2.1455 4.3358 0.0000 1.3387 1.2488 1.2242 2.4095 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5062 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0971 0.4151 0.1352 6.1503 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494363 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851964 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.634783 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619247 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9485 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129438 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523402940 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9397843009 = 26.1210937473 sum_i Sigma_oo(i)*n(i)/2= 81.5870318377 *n/2= 81.5572193837 :EORB -0.678750497458 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444984275 Ry :2S 001: 2S -59.371702949 Ry :2PP001: 2P* -51.073659137 Ry :2P 001: 2P -50.156258062 Ry :3S 001: 3S -6.039888708 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.461 0.000 0.000 551.461 :1S 002: 1S -860.281554875 Ry :2S 002: 2S -108.413608063 Ry :2PP002: 2P* -96.770205609 Ry :2P 002: 2P -94.082915341 Ry :3S 002: 3S -13.170362097 Ry :3PP002: 3P* -9.259310568 Ry :3P 002: 3P -8.890255315 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983576 0.000000 14883.110129 14889.093705 :RTO002: 2 39.162524 0.000000 34991.588302 35030.750826 :RTO003: 3 13.989934 0.000000 0.000000 13.989934 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515267 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521885 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512503 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192474 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545482 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521738 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512212 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193309 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000263 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000746 :DIS : CHARGE DISTANCE ( 0.0000746 for atom 3 spin 1) 0.0000469 :BIG check (qbig,qrms,qtot) 0.249D-04 0.362D-04 0.469D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88460 DISTAN 0.0000306 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000172 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 357 :INFO : Reduction 0.3390 Expected 0.2056 Next 0.9071 All 0.1916 :INFO : Bounds 0.719D-01 0.200D+00 0.110D+00 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 3.848 RED 0.339 PRED 0.206 NEXT 0.907 :INFO : DMIXM and Projections 0.719D-01 0.907D+00 :DIRP : |BROYD|= 0.104D-03 |PRATT|= 0.351D-04 ANGLE= 44.0 DEGREES :DIRB : |BROYD|= 0.331D-03 |PRATT|= 0.703D-04 ANGLE= 55.7 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545835 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521716 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193175 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.298983 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.469 0.000 0.000 -151.469 partial forces :FOR003: 3.ATOM 15.262 0.000 0.000 -15.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.469 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.469000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.262000000 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 = 0.34247E+00 :EFG001: EFG = 0.46763 *10**21 V / m**2 V20 TOT/SRF= 0.40498 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23381 0.00000 0.00000 -0.23381 0.00000 0.00000 0.00000 -0.23381 0.00000 0.00000 -0.23381 0.00000 0.00000 0.00000 0.46763 0.00000 0.00000 0.46763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14770E+00 :EFG002: EFG = -4.60531 *10**21 V / m**2 V20 TOT/SRF= -3.98832 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30266 0.00000 0.00000 2.30266 0.00000 0.00000 0.00000 2.30266 0.00000 0.00000 2.30266 0.00000 0.00000 0.00000 -4.60531 0.00000 0.00000 -4.60531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51503E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.750 0.000 0.000 -702.750 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.269 0.000 0.000 -15.269 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399398E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399398E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044428E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044428E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554636E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6554636E-02 :DEN : DENSITY INTEGRALS = -5974.761130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54216 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07611 0.54216 -0.46604 v5,v5c,v5x -1.37076 -0.60358 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523368 -3.5523368 -3.5443568 -3.5443568 -3.5427995 :EIG00006: -3.5409900 -2.9731668 -2.9727991 -2.1773747 -2.1773222 :EIG00011: -2.1767831 -2.1766282 -2.1759142 -2.1759142 -2.1757824 :EIG00016: -2.1757824 -2.1748136 -2.1747761 -0.4962773 -0.3967383 :EIG00021: -0.0044349 0.0915680 0.1378547 0.1378547 0.1729500 :EIG00026: 0.2340187 0.2340187 0.2735763 0.2926338 0.3474737 :EIG00031: 0.3562392 0.3562392 0.3945304 0.4766671 0.5778840 :EIG00036: 0.5778840 0.6147095 0.7289193 0.7628084 0.8250449 :EIG00041: 0.8250449 0.8257533 0.9272042 1.0980914 1.1368384 :EIG00046: 1.1368384 1.1625299 1.2070661 1.2198451 1.2198451 :EIG00051: 1.3343306 1.3741022 1.5010426 1.5085662 1.5085662 :EIG00056: 1.6338624 1.6338624 1.6411753 1.7081098 1.7081098 :EIG00061: 1.7565290 1.7741473 1.8149950 1.9704109 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124201 0.178305 2.00000000 :BAN00025: 25 0.140255 0.206638 2.00000000 :BAN00026: 26 0.181325 0.244890 2.00000000 :BAN00027: 27 0.208272 0.250216 2.00000000 :BAN00028: 28 0.215983 0.296764 2.00000000 :BAN00029: 29 0.222493 0.315526 2.00000000 :BAN00030: 30 0.231405 0.347475 1.95333675 :BAN00031: 31 0.286482 0.365946 1.89419061 :BAN00032: 32 0.286549 0.369983 1.86361169 :BAN00033: 33 0.322120 0.459974 0.17755537 :BAN00034: 34 0.322881 0.484471 0.11130558 :BAN00035: 35 0.402930 0.577884 0.00000000 :BAN00036: 36 0.402965 0.578020 0.00000000 :BAN00037: 37 0.614709 0.793137 0.00000000 :BAN00038: 38 0.626973 0.816245 0.00000000 :BAN00039: 39 0.691193 0.862955 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84082 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153346 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2216 0.0303 2.1454 4.3358 0.0000 1.3397 1.2492 1.2228 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1351 6.1507 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.438080 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851803 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4573 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1249 1.6077 0.1384 0.0581 0.2456 0.0101 0.2680 :VZZ002: EFG INSIDE SPHERE 2 = -4.628033 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619188 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5277 Q-s-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 0.1203 0.3114 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.523523990 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444978238 Ry :2S 001: 2S -59.371696376 Ry :2PP001: 2P* -51.073652649 Ry :2P 001: 2P -50.156251567 Ry :3S 001: 3S -6.039881231 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.362 0.000 0.000 551.362 :1S 002: 1S -860.281545744 Ry :2S 002: 2S -108.413599028 Ry :2PP002: 2P* -96.770196561 Ry :2P 002: 2P -94.082906295 Ry :3S 002: 3S -13.170354287 Ry :3PP002: 3P* -9.259302801 Ry :3P 002: 3P -8.890247585 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983802 0.000000 14883.110351 14889.094153 :RTO002: 2 39.161484 0.000000 34991.586554 35030.748038 :RTO003: 3 13.989967 0.000000 0.000000 13.989967 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7512676 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525382 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510894 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191882 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545835 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521716 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193175 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002695 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001232 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001176 :DIS : CHARGE DISTANCE ( 0.0002695 for atom 1 spin 1) 0.0001701 :BIG check (qbig,qrms,qtot) 0.898D-04 0.130D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88466 DISTAN 0.0000626 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001031 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 358 :INFO : Reduction 4.4815 Expected 0.9071 Next 0.1243 All 5.2933 :INFO : Bounds 0.360D-01 0.200D+00 0.804D+00 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 3.865 RED 4.482 PRED 0.907 NEXT 0.124 :INFO : DMIXM and Projections 0.360D-01 0.124D+00 :DIRP : |BROYD|= 0.447D-03 |PRATT|= 0.360D-04 ANGLE= 32.5 DEGREES :DIRB : |BROYD|= 0.177D-02 |PRATT|= 0.186D-03 ANGLE= 34.0 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546566 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521810 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301870 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.388 0.000 0.000 -151.388 partial forces :FOR003: 3.ATOM 15.269 0.000 0.000 -15.269 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 -151.388 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.269 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 -151.388000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.269000000 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 = 0.34251E+00 :EFG001: EFG = 0.46126 *10**21 V / m**2 V20 TOT/SRF= 0.39946 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 0.00000 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 0.00000 0.00000 0.00000 0.46126 0.00000 0.00000 0.46126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60087 *10**21 V / m**2 V20 TOT/SRF= -3.98447 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30043 0.00000 0.00000 2.30043 0.00000 0.00000 0.00000 2.30043 0.00000 0.00000 2.30043 0.00000 0.00000 0.00000 -4.60087 0.00000 0.00000 -4.60087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.394 0.000 0.000 -702.394 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.309 0.000 0.000 -15.309 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400572E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045686E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045686E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555772E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555772E-02 :DEN : DENSITY INTEGRALS = -5974.761521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54211 -0.46603 v5,v5c,v5x -1.37075 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68828 0.00000 -0.68828 v5,v5c,v5x -0.68828 0.00000 -0.68828 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523327 -3.5523327 -3.5443528 -3.5443528 -3.5427539 :EIG00006: -3.5409443 -2.9731774 -2.9728098 -2.1773754 -2.1773229 :EIG00011: -2.1767839 -2.1766290 -2.1759157 -2.1759157 -2.1757839 :EIG00016: -2.1757839 -2.1748154 -2.1747779 -0.4962643 -0.3967303 :EIG00021: -0.0044278 0.0915823 0.1378792 0.1378792 0.1729593 :EIG00026: 0.2340364 0.2340364 0.2736018 0.2926691 0.3474801 :EIG00031: 0.3562613 0.3562613 0.3945307 0.4766674 0.5778927 :EIG00036: 0.5778927 0.6147175 0.7289327 0.7628208 0.8250457 :EIG00041: 0.8250457 0.8257684 0.9272101 1.0980819 1.1368456 :EIG00046: 1.1368456 1.1625282 1.2070637 1.2198481 1.2198481 :EIG00051: 1.3343301 1.3741123 1.5010508 1.5085645 1.5085645 :EIG00056: 1.6338647 1.6338647 1.6412047 1.7081215 1.7081215 :EIG00061: 1.7565340 1.7741690 1.8149948 1.9704041 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124215 0.178315 2.00000000 :BAN00025: 25 0.140271 0.206654 2.00000000 :BAN00026: 26 0.181338 0.244911 2.00000000 :BAN00027: 27 0.208284 0.250232 2.00000000 :BAN00028: 28 0.216007 0.296798 2.00000000 :BAN00029: 29 0.222512 0.315551 2.00000000 :BAN00030: 30 0.231420 0.347481 1.95332030 :BAN00031: 31 0.286509 0.365968 1.89426161 :BAN00032: 32 0.286573 0.370006 1.86359185 :BAN00033: 33 0.322149 0.459986 0.17751084 :BAN00034: 34 0.322910 0.484475 0.11130738 :BAN00035: 35 0.402946 0.577893 0.00000000 :BAN00036: 36 0.402980 0.578029 0.00000000 :BAN00037: 37 0.614718 0.793140 0.00000000 :BAN00038: 38 0.626971 0.816256 0.00000000 :BAN00039: 39 0.691200 0.862968 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153214 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.450450 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851851 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628076 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619222 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522915465 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444997075 Ry :2S 001: 2S -59.371705898 Ry :2PP001: 2P* -51.073663727 Ry :2P 001: 2P -50.156262503 Ry :3S 001: 3S -6.039864610 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.209 0.000 0.000 551.209 :1S 002: 1S -860.281545394 Ry :2S 002: 2S -108.413598285 Ry :2PP002: 2P* -96.770195813 Ry :2P 002: 2P -94.082905541 Ry :3S 002: 3S -13.170355856 Ry :3PP002: 3P* -9.259304345 Ry :3P 002: 3P -8.890249163 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983577 0.000000 14883.112551 14889.096128 :RTO002: 2 39.161521 0.000000 34991.582739 35030.744260 :RTO003: 3 13.990012 0.000000 0.000000 13.990012 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513662 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1524067 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511378 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192220 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546566 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521810 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511918 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192989 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001626 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000542 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000697 :DIS : CHARGE DISTANCE ( 0.0001626 for atom 1 spin 1) 0.0000955 :BIG check (qbig,qrms,qtot) 0.542D-04 0.755D-04 0.955D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88483 DISTAN 0.0000341 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000617 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.390D+01 :INFO : Number of Memory Steps 8 Skipping 359 :INFO : Reduction 0.5724 Expected 0.1243 Next 0.2087 All 0.5966 :INFO : Bounds 0.603D-01 0.200D+00 0.479D+00 0.603D-01 :DIRM : MEMORY 8/8 RESCALE 3.898 RED 0.572 PRED 0.124 NEXT 0.209 :INFO : DMIXM and Projections 0.603D-01 0.209D+00 :DIRP : |BROYD|= 0.875D-05 |PRATT|= 0.332D-04 ANGLE= 75.1 DEGREES :DIRB : |BROYD|= 0.337D-04 |PRATT|= 0.186D-03 ANGLE= 61.6 DEGREES MSEC1 MIXING SCHEME WITH 0.060 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546472 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521831 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511940 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192992 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301842 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.185 0.000 0.000 -151.185 partial forces :FOR003: 3.ATOM 15.309 0.000 0.000 -15.309 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 -151.185 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.309 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 -151.185000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.309000000 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 = 0.34251E+00 :EFG001: EFG = 0.46119 *10**21 V / m**2 V20 TOT/SRF= 0.39941 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23060 0.00000 0.00000 -0.23060 0.00000 0.00000 0.00000 -0.23060 0.00000 0.00000 -0.23060 0.00000 0.00000 0.00000 0.46119 0.00000 0.00000 0.46119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60080 *10**21 V / m**2 V20 TOT/SRF= -3.98441 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 -4.60080 0.00000 0.00000 -4.60080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.378 0.000 0.000 -702.378 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.311 0.000 0.000 -15.311 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400597E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400597E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555778E-02 :DEN : DENSITY INTEGRALS = -5974.761607 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54211 -0.46603 v5,v5c,v5x -1.37075 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523318 -3.5523318 -3.5443520 -3.5443520 -3.5427524 :EIG00006: -3.5409429 -2.9731781 -2.9728104 -2.1773745 -2.1773220 :EIG00011: -2.1767829 -2.1766281 -2.1759148 -2.1759148 -2.1757830 :EIG00016: -2.1757830 -2.1748145 -2.1747770 -0.4962640 -0.3967301 :EIG00021: -0.0044278 0.0915828 0.1378800 0.1378800 0.1729600 :EIG00026: 0.2340369 0.2340369 0.2736026 0.2926702 0.3474809 :EIG00031: 0.3562620 0.3562620 0.3945314 0.4766672 0.5778931 :EIG00036: 0.5778931 0.6147175 0.7289330 0.7628209 0.8250454 :EIG00041: 0.8250454 0.8257685 0.9272099 1.0980810 1.1368453 :EIG00046: 1.1368453 1.1625280 1.2070635 1.2198480 1.2198480 :EIG00051: 1.3343299 1.3741123 1.5010506 1.5085641 1.5085641 :EIG00056: 1.6338643 1.6338643 1.6412051 1.7081215 1.7081215 :EIG00061: 1.7565338 1.7741692 1.8149945 1.9704034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124215 0.178315 2.00000000 :BAN00025: 25 0.140272 0.206654 2.00000000 :BAN00026: 26 0.181339 0.244912 2.00000000 :BAN00027: 27 0.208284 0.250233 2.00000000 :BAN00028: 28 0.216008 0.296799 2.00000000 :BAN00029: 29 0.222513 0.315552 2.00000000 :BAN00030: 30 0.231420 0.347482 1.95332143 :BAN00031: 31 0.286510 0.365969 1.89426376 :BAN00032: 32 0.286574 0.370006 1.86359293 :BAN00033: 33 0.322151 0.459986 0.17751279 :BAN00034: 34 0.322911 0.484476 0.11130910 :BAN00035: 35 0.402946 0.577893 0.00000000 :BAN00036: 36 0.402981 0.578029 0.00000000 :BAN00037: 37 0.614718 0.793140 0.00000000 :BAN00038: 38 0.626971 0.816256 0.00000000 :BAN00039: 39 0.691200 0.862968 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84083 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153207 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.450662 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851853 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628086 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619224 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129498 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522871947 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444997781 Ry :2S 001: 2S -59.371705832 Ry :2PP001: 2P* -51.073663767 Ry :2P 001: 2P -50.156262534 Ry :3S 001: 3S -6.039863566 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.198 0.000 0.000 551.198 :1S 002: 1S -860.281543827 Ry :2S 002: 2S -108.413596947 Ry :2PP002: 2P* -96.770194435 Ry :2P 002: 2P -94.082904169 Ry :3S 002: 3S -13.170354893 Ry :3PP002: 3P* -9.259303387 Ry :3P 002: 3P -8.890248213 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983572 0.000000 14883.112552 14889.096124 :RTO002: 2 39.161502 0.000000 34991.582930 35030.744432 :RTO003: 3 13.990014 0.000000 0.000000 13.990014 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513745 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523991 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511390 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192242 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546472 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521831 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511940 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192992 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001557 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000547 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000681 :DIS : CHARGE DISTANCE ( 0.0001557 for atom 1 spin 1) 0.0000928 :BIG check (qbig,qrms,qtot) 0.519D-04 0.729D-04 0.928D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88482 DISTAN 0.0000338 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000608 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.394D+01 :INFO : Number of Memory Steps 8 Skipping 360 :INFO : Reduction 0.9881 Expected 0.2087 Next 0.1589 All 0.9855 :INFO : Bounds 0.612D-01 0.200D+00 0.629D+00 0.612D-01 :DIRM : MEMORY 8/8 RESCALE 3.935 RED 0.988 PRED 0.209 NEXT 0.159 :INFO : DMIXM and Projections 0.612D-01 0.159D+00 :DIRP : |BROYD|= 0.140D-03 |PRATT|= 0.337D-04 ANGLE= 46.4 DEGREES :DIRB : |BROYD|= 0.616D-03 |PRATT|= 0.186D-03 ANGLE= 38.9 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545935 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521987 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512055 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192990 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301840 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.180 0.000 0.000 -151.180 partial forces :FOR003: 3.ATOM 15.311 0.000 0.000 -15.311 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 -151.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.311 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 -151.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.311000000 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 = 0.34252E+00 :EFG001: EFG = 0.45874 *10**21 V / m**2 V20 TOT/SRF= 0.39728 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22937 0.00000 0.00000 -0.22937 0.00000 0.00000 0.00000 -0.22937 0.00000 0.00000 -0.22937 0.00000 0.00000 0.00000 0.45874 0.00000 0.00000 0.45874 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59918 *10**21 V / m**2 V20 TOT/SRF= -3.98301 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29959 0.00000 0.00000 2.29959 0.00000 0.00000 0.00000 2.29959 0.00000 0.00000 2.29959 0.00000 0.00000 0.00000 -4.59918 0.00000 0.00000 -4.59918 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.245 0.000 0.000 -702.245 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.327 0.000 0.000 -15.327 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045884E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045884E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556047E-02 :DEN : DENSITY INTEGRALS = -5974.762089 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523304 -3.5523304 -3.5443505 -3.5443505 -3.5427336 :EIG00006: -3.5409240 -2.9731829 -2.9728152 -2.1773680 -2.1773154 :EIG00011: -2.1767764 -2.1766215 -2.1759087 -2.1759087 -2.1757769 :EIG00016: -2.1757769 -2.1748085 -2.1747710 -0.4962600 -0.3967271 :EIG00021: -0.0044273 0.0915857 0.1378889 0.1378889 0.1729621 :EIG00026: 0.2340430 0.2340430 0.2736123 0.2926841 0.3474823 :EIG00031: 0.3562696 0.3562696 0.3945310 0.4766662 0.5778965 :EIG00036: 0.5778965 0.6147189 0.7289358 0.7628242 0.8250425 :EIG00041: 0.8250425 0.8257725 0.9272096 1.0980737 1.1368446 :EIG00046: 1.1368446 1.1625264 1.2070617 1.2198474 1.2198474 :EIG00051: 1.3343276 1.3741142 1.5010501 1.5085612 1.5085612 :EIG00056: 1.6338616 1.6338616 1.6412130 1.7081227 1.7081227 :EIG00061: 1.7565337 1.7741750 1.8149916 1.9703978 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178318 2.00000000 :BAN00025: 25 0.140277 0.206660 2.00000000 :BAN00026: 26 0.181343 0.244919 2.00000000 :BAN00027: 27 0.208288 0.250238 2.00000000 :BAN00028: 28 0.216016 0.296812 2.00000000 :BAN00029: 29 0.222518 0.315561 2.00000000 :BAN00030: 30 0.231423 0.347483 1.95331503 :BAN00031: 31 0.286520 0.365977 1.89429473 :BAN00032: 32 0.286582 0.370014 1.86358578 :BAN00033: 33 0.322162 0.459990 0.17749303 :BAN00034: 34 0.322923 0.484476 0.11131142 :BAN00035: 35 0.402952 0.577896 0.00000000 :BAN00036: 36 0.402987 0.578032 0.00000000 :BAN00037: 37 0.614719 0.793140 0.00000000 :BAN00038: 38 0.626968 0.816258 0.00000000 :BAN00039: 39 0.691201 0.862970 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153149 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.455907 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851864 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628157 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129500 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522528960 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012060 Ry :2S 001: 2S -59.371712348 Ry :2PP001: 2P* -51.073671420 Ry :2P 001: 2P -50.156270083 Ry :3S 001: 3S -6.039856654 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.115 0.000 0.000 551.115 :1S 002: 1S -860.281533055 Ry :2S 002: 2S -108.413587649 Ry :2PP002: 2P* -96.770184877 Ry :2P 002: 2P -94.082894643 Ry :3S 002: 3S -13.170348343 Ry :3PP002: 3P* -9.259296866 Ry :3P 002: 3P -8.890241745 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983500 0.000000 14883.113031 14889.096532 :RTO002: 2 39.161372 0.000000 34991.583572 35030.744944 :RTO003: 3 13.990030 0.000000 0.000000 13.990030 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514333 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523407 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511502 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192420 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545935 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521987 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512055 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192990 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000533 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000520 :DIS : CHARGE DISTANCE ( 0.0001000 for atom 1 spin 1) 0.0000684 :BIG check (qbig,qrms,qtot) 0.333D-04 0.509D-04 0.684D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88484 DISTAN 0.0000261 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000454 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 361 :INFO : Reduction 0.7599 Expected 0.1589 Next 0.1648 All 0.7485 :INFO : Bounds 0.817D-01 0.200D+00 0.607D+00 0.817D-01 :DIRM : MEMORY 8/8 RESCALE 3.970 RED 0.760 PRED 0.159 NEXT 0.165 :INFO : DMIXM and Projections 0.817D-01 0.165D+00 :DIRP : |BROYD|= 0.344D-04 |PRATT|= 0.351D-04 ANGLE= 73.1 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.186D-03 ANGLE= 72.4 DEGREES MSEC1 MIXING SCHEME WITH 0.082 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545737 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522007 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512152 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192972 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301827 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.130 0.000 0.000 -151.130 partial forces :FOR003: 3.ATOM 15.327 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.130 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.327 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.130000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.327000000 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 = 0.34252E+00 :EFG001: EFG = 0.45811 *10**21 V / m**2 V20 TOT/SRF= 0.39674 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22906 0.00000 0.00000 -0.22906 0.00000 0.00000 0.00000 -0.22906 0.00000 0.00000 -0.22906 0.00000 0.00000 0.00000 0.45811 0.00000 0.00000 0.45811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59932 *10**21 V / m**2 V20 TOT/SRF= -3.98312 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29966 0.00000 0.00000 2.29966 0.00000 0.00000 0.00000 2.29966 0.00000 0.00000 2.29966 0.00000 0.00000 0.00000 -4.59932 0.00000 0.00000 -4.59932 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.237 0.000 0.000 -702.237 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400994E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400994E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045813E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045813E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556142E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556142E-02 :DEN : DENSITY INTEGRALS = -5974.762421 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37074 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523317 -3.5523317 -3.5443518 -3.5443518 -3.5427304 :EIG00006: -3.5409208 -2.9731851 -2.9728175 -2.1773616 -2.1773091 :EIG00011: -2.1767701 -2.1766152 -2.1759025 -2.1759025 -2.1757707 :EIG00016: -2.1757707 -2.1748023 -2.1747648 -0.4962584 -0.3967249 :EIG00021: -0.0044271 0.0915848 0.1378903 0.1378903 0.1729605 :EIG00026: 0.2340445 0.2340445 0.2736141 0.2926864 0.3474805 :EIG00031: 0.3562706 0.3562706 0.3945292 0.4766671 0.5778982 :EIG00036: 0.5778982 0.6147197 0.7289354 0.7628254 0.8250419 :EIG00041: 0.8250419 0.8257741 0.9272097 1.0980728 1.1368443 :EIG00046: 1.1368443 1.1625269 1.2070627 1.2198481 1.2198481 :EIG00051: 1.3343281 1.3741153 1.5010496 1.5085614 1.5085614 :EIG00056: 1.6338610 1.6338610 1.6412131 1.7081224 1.7081224 :EIG00061: 1.7565346 1.7741759 1.8149910 1.9703973 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124218 0.178319 2.00000000 :BAN00025: 25 0.140278 0.206661 2.00000000 :BAN00026: 26 0.181344 0.244921 2.00000000 :BAN00027: 27 0.208288 0.250238 2.00000000 :BAN00028: 28 0.216017 0.296814 2.00000000 :BAN00029: 29 0.222517 0.315563 2.00000000 :BAN00030: 30 0.231423 0.347481 1.95331122 :BAN00031: 31 0.286520 0.365978 1.89430997 :BAN00032: 32 0.286582 0.370015 1.86358606 :BAN00033: 33 0.322163 0.459991 0.17748293 :BAN00034: 34 0.322924 0.484476 0.11130981 :BAN00035: 35 0.402952 0.577898 0.00000000 :BAN00036: 36 0.402987 0.578034 0.00000000 :BAN00037: 37 0.614720 0.793140 0.00000000 :BAN00038: 38 0.626969 0.816259 0.00000000 :BAN00039: 39 0.691201 0.862970 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153152 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.457246 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1384 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628203 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129501 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522389945 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445017386 Ry :2S 001: 2S -59.371715069 Ry :2PP001: 2P* -51.073674491 Ry :2P 001: 2P -50.156273122 Ry :3S 001: 3S -6.039856476 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.097 0.000 0.000 551.097 :1S 002: 1S -860.281524668 Ry :2S 002: 2S -108.413580051 Ry :2PP002: 2P* -96.770177159 Ry :2P 002: 2P -94.082886941 Ry :3S 002: 3S -13.170341866 Ry :3PP002: 3P* -9.259290415 Ry :3P 002: 3P -8.890235320 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983506 0.000000 14883.113113 14889.096619 :RTO002: 2 39.161272 0.000000 34991.583699 35030.744971 :RTO003: 3 13.990040 0.000000 0.000000 13.990040 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514379 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523446 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511415 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192445 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545737 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522007 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512152 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192972 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000687 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000483 :DIS : CHARGE DISTANCE ( 0.0001000 for atom 1 spin 1) 0.0000723 :BIG check (qbig,qrms,qtot) 0.333D-04 0.533D-04 0.723D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88485 DISTAN 0.0000254 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000446 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 362 :INFO : Reduction 0.9775 Expected 0.1648 Next 0.1057 All 0.9811 :INFO : Bounds 0.833D-01 0.200D+00 0.946D+00 0.833D-01 :DIRM : MEMORY 8/8 RESCALE 4.007 RED 0.978 PRED 0.165 NEXT 0.106 :INFO : DMIXM and Projections 0.833D-01 0.106D+00 :DIRP : |BROYD|= 0.972D-04 |PRATT|= 0.351D-04 ANGLE= 98.9 DEGREES :DIRB : |BROYD|= 0.256D-03 |PRATT|= 0.187D-03 ANGLE= 128.5 DEGREES MSEC1 MIXING SCHEME WITH 0.083 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546001 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521931 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512180 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192889 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301829 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.140 0.000 0.000 -151.140 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.140 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.140000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34252E+00 :EFG001: EFG = 0.45862 *10**21 V / m**2 V20 TOT/SRF= 0.39717 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22931 0.00000 0.00000 -0.22931 0.00000 0.00000 0.00000 -0.22931 0.00000 0.00000 -0.22931 0.00000 0.00000 0.00000 0.45862 0.00000 0.00000 0.45862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60044 *10**21 V / m**2 V20 TOT/SRF= -3.98410 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30022 0.00000 0.00000 2.30022 0.00000 0.00000 0.00000 2.30022 0.00000 0.00000 2.30022 0.00000 0.00000 0.00000 -4.60044 0.00000 0.00000 -4.60044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.243 0.000 0.000 -702.243 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400805E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400805E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045680E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045680E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556333E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556333E-02 :DEN : DENSITY INTEGRALS = -5974.762883 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37075 -0.60355 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523305 -3.5523305 -3.5443506 -3.5443506 -3.5427317 :EIG00006: -3.5409221 -2.9731883 -2.9728207 -2.1773553 -2.1773028 :EIG00011: -2.1767638 -2.1766089 -2.1758960 -2.1758960 -2.1757642 :EIG00016: -2.1757642 -2.1747958 -2.1747583 -0.4962557 -0.3967213 :EIG00021: -0.0044252 0.0915855 0.1378912 0.1378912 0.1729613 :EIG00026: 0.2340463 0.2340463 0.2736145 0.2926861 0.3474813 :EIG00031: 0.3562712 0.3562712 0.3945308 0.4766702 0.5779009 :EIG00036: 0.5779009 0.6147219 0.7289366 0.7628273 0.8250440 :EIG00041: 0.8250440 0.8257765 0.9272115 1.0980754 1.1368460 :EIG00046: 1.1368460 1.1625292 1.2070660 1.2198507 1.2198507 :EIG00051: 1.3343313 1.3741178 1.5010513 1.5085644 1.5085644 :EIG00056: 1.6338631 1.6338631 1.6412126 1.7081236 1.7081236 :EIG00061: 1.7565373 1.7741765 1.8149936 1.9703999 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124219 0.178322 2.00000000 :BAN00025: 25 0.140280 0.206662 2.00000000 :BAN00026: 26 0.181345 0.244922 2.00000000 :BAN00027: 27 0.208290 0.250238 2.00000000 :BAN00028: 28 0.216017 0.296814 2.00000000 :BAN00029: 29 0.222518 0.315564 2.00000000 :BAN00030: 30 0.231424 0.347482 1.95331085 :BAN00031: 31 0.286520 0.365978 1.89431022 :BAN00032: 32 0.286582 0.370016 1.86358789 :BAN00033: 33 0.322163 0.459993 0.17748265 :BAN00034: 34 0.322924 0.484479 0.11130839 :BAN00035: 35 0.402953 0.577901 0.00000000 :BAN00036: 36 0.402988 0.578037 0.00000000 :BAN00037: 37 0.614722 0.793143 0.00000000 :BAN00038: 38 0.626971 0.816260 0.00000000 :BAN00039: 39 0.691203 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153171 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1351 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.456499 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851843 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628224 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619243 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129502 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522231805 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445014490 Ry :2S 001: 2S -59.371712315 Ry :2PP001: 2P* -51.073671677 Ry :2P 001: 2P -50.156270315 Ry :3S 001: 3S -6.039855988 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.091 0.000 0.000 551.091 :1S 002: 1S -860.281517708 Ry :2S 002: 2S -108.413573256 Ry :2PP002: 2P* -96.770170358 Ry :2P 002: 2P -94.082880142 Ry :3S 002: 3S -13.170335318 Ry :3PP002: 3P* -9.259283888 Ry :3P 002: 3P -8.890228804 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983532 0.000000 14883.113300 14889.096831 :RTO002: 2 39.161206 0.000000 34991.582484 35030.743690 :RTO003: 3 13.990060 0.000000 0.000000 13.990060 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514284 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511292 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192427 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546001 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521931 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512180 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192889 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001189 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000809 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0001189 for atom 1 spin 1) 0.0000808 :BIG check (qbig,qrms,qtot) 0.396D-04 0.612D-04 0.808D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88490 DISTAN 0.0000280 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000496 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 363 :INFO : Reduction 1.1064 Expected 0.1057 Next 0.0490 All 1.1118 :INFO : Bounds 0.749D-01 0.200D+00 0.204D+01 0.749D-01 :DIRM : MEMORY 8/8 RESCALE 4.047 RED 1.106 PRED 0.106 NEXT 0.049 :INFO : DMIXM and Projections 0.749D-01 0.490D-01 :DIRP : |BROYD|= 0.867D-04 |PRATT|= 0.351D-04 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.135D-03 |PRATT|= 0.187D-03 ANGLE= 108.9 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546439 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521860 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192787 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301833 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.152 0.000 0.000 -151.152 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -151.152 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -151.152000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34253E+00 :EFG001: EFG = 0.45924 *10**21 V / m**2 V20 TOT/SRF= 0.39771 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22962 0.00000 0.00000 -0.22962 0.00000 0.00000 0.00000 -0.22962 0.00000 0.00000 -0.22962 0.00000 0.00000 0.00000 0.45924 0.00000 0.00000 0.45924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60125 *10**21 V / m**2 V20 TOT/SRF= -3.98480 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30062 0.00000 0.00000 2.30062 0.00000 0.00000 0.00000 2.30062 0.00000 0.00000 2.30062 0.00000 0.00000 0.00000 -4.60125 0.00000 0.00000 -4.60125 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.224 0.000 0.000 -702.224 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.317 0.000 0.000 -15.317 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400738E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400738E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045674E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045674E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556657E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556657E-02 :DEN : DENSITY INTEGRALS = -5974.763228 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37076 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523272 -3.5523272 -3.5443473 -3.5443473 -3.5427296 :EIG00006: -3.5409200 -2.9731910 -2.9728234 -2.1773522 -2.1772997 :EIG00011: -2.1767607 -2.1766058 -2.1758928 -2.1758928 -2.1757610 :EIG00016: -2.1757610 -2.1747925 -2.1747550 -0.4962521 -0.3967177 :EIG00021: -0.0044224 0.0915888 0.1378944 0.1378944 0.1729649 :EIG00026: 0.2340496 0.2340496 0.2736171 0.2926889 0.3474847 :EIG00031: 0.3562742 0.3562742 0.3945344 0.4766733 0.5779040 :EIG00036: 0.5779040 0.6147249 0.7289397 0.7628302 0.8250468 :EIG00041: 0.8250468 0.8257800 0.9272141 1.0980778 1.1368488 :EIG00046: 1.1368488 1.1625316 1.2070689 1.2198536 1.2198536 :EIG00051: 1.3343344 1.3741212 1.5010543 1.5085674 1.5085674 :EIG00056: 1.6338658 1.6338658 1.6412154 1.7081265 1.7081265 :EIG00061: 1.7565405 1.7741792 1.8149968 1.9704023 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124222 0.178325 2.00000000 :BAN00025: 25 0.140283 0.206665 2.00000000 :BAN00026: 26 0.181349 0.244926 2.00000000 :BAN00027: 27 0.208294 0.250241 2.00000000 :BAN00028: 28 0.216020 0.296817 2.00000000 :BAN00029: 29 0.222521 0.315566 2.00000000 :BAN00030: 30 0.231427 0.347486 1.95331103 :BAN00031: 31 0.286523 0.365981 1.89430638 :BAN00032: 32 0.286585 0.370019 1.86358657 :BAN00033: 33 0.322166 0.459996 0.17748366 :BAN00034: 34 0.322927 0.484482 0.11130818 :BAN00035: 35 0.402956 0.577904 0.00000000 :BAN00036: 36 0.402991 0.578040 0.00000000 :BAN00037: 37 0.614725 0.793146 0.00000000 :BAN00038: 38 0.626974 0.816263 0.00000000 :BAN00039: 39 0.691206 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153172 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4096 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.456163 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851841 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628219 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619244 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522054069 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012246 Ry :2S 001: 2S -59.371709540 Ry :2PP001: 2P* -51.073668965 Ry :2P 001: 2P -50.156267597 Ry :3S 001: 3S -6.039853103 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.077 0.000 0.000 551.077 :1S 002: 1S -860.281515317 Ry :2S 002: 2S -108.413570548 Ry :2PP002: 2P* -96.770167719 Ry :2P 002: 2P -94.082877493 Ry :3S 002: 3S -13.170332181 Ry :3PP002: 3P* -9.259280748 Ry :3P 002: 3P -8.890225659 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983529 0.000000 14883.113808 14889.097337 :RTO002: 2 39.161191 0.000000 34991.580665 35030.741856 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514296 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523638 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511272 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192438 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546439 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521860 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192787 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001244 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000783 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000330 :DIS : CHARGE DISTANCE ( 0.0001244 for atom 1 spin 1) 0.0000786 :BIG check (qbig,qrms,qtot) 0.415D-04 0.615D-04 0.786D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000290 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000508 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.408D+01 :INFO : Number of Memory Steps 8 Skipping 364 :INFO : Reduction 1.0301 Expected 0.0490 Next 0.0334 All 1.0241 :INFO : Bounds 0.732D-01 0.200D+00 0.300D+01 0.732D-01 :DIRM : MEMORY 8/8 RESCALE 4.079 RED 1.030 PRED 0.049 NEXT 0.033 :INFO : DMIXM and Projections 0.732D-01 0.334D-01 :DIRP : |BROYD|= 0.483D-04 |PRATT|= 0.358D-04 ANGLE= 113.0 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.187D-03 ANGLE= 134.5 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546578 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521837 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512117 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192757 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.147 0.000 0.000 -151.147 partial forces :FOR003: 3.ATOM 15.317 0.000 0.000 -15.317 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 -151.147 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.317 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 -151.147000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.317000000 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 = 0.34252E+00 :EFG001: EFG = 0.46044 *10**21 V / m**2 V20 TOT/SRF= 0.39875 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23022 0.00000 0.00000 -0.23022 0.00000 0.00000 0.00000 -0.23022 0.00000 0.00000 -0.23022 0.00000 0.00000 0.00000 0.46044 0.00000 0.00000 0.46044 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60204 *10**21 V / m**2 V20 TOT/SRF= -3.98549 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30102 0.00000 0.00000 2.30102 0.00000 0.00000 0.00000 2.30102 0.00000 0.00000 2.30102 0.00000 0.00000 0.00000 -4.60204 0.00000 0.00000 -4.60204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.254 0.000 0.000 -702.254 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.312 0.000 0.000 -15.312 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045570E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045570E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556778E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556778E-02 :DEN : DENSITY INTEGRALS = -5974.763202 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37076 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523259 -3.5523259 -3.5443461 -3.5443461 -3.5427318 :EIG00006: -3.5409222 -2.9731897 -2.9728221 -2.1773524 -2.1772999 :EIG00011: -2.1767609 -2.1766060 -2.1758929 -2.1758929 -2.1757611 :EIG00016: -2.1757611 -2.1747925 -2.1747550 -0.4962516 -0.3967170 :EIG00021: -0.0044216 0.0915895 0.1378943 0.1378943 0.1729660 :EIG00026: 0.2340498 0.2340498 0.2736167 0.2926879 0.3474860 :EIG00031: 0.3562741 0.3562741 0.3945361 0.4766746 0.5779046 :EIG00036: 0.5779046 0.6147257 0.7289403 0.7628309 0.8250480 :EIG00041: 0.8250480 0.8257808 0.9272149 1.0980797 1.1368497 :EIG00046: 1.1368497 1.1625332 1.2070705 1.2198547 1.2198547 :EIG00051: 1.3343357 1.3741218 1.5010551 1.5085687 1.5085687 :EIG00056: 1.6338670 1.6338670 1.6412149 1.7081273 1.7081273 :EIG00061: 1.7565419 1.7741793 1.8149983 1.9704040 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178326 2.00000000 :BAN00025: 25 0.140284 0.206665 2.00000000 :BAN00026: 26 0.181349 0.244926 2.00000000 :BAN00027: 27 0.208295 0.250242 2.00000000 :BAN00028: 28 0.216020 0.296816 2.00000000 :BAN00029: 29 0.222521 0.315566 2.00000000 :BAN00030: 30 0.231428 0.347487 1.95331201 :BAN00031: 31 0.286523 0.365981 1.89429739 :BAN00032: 32 0.286585 0.370019 1.86358639 :BAN00033: 33 0.322165 0.459996 0.17748693 :BAN00034: 34 0.322926 0.484483 0.11130773 :BAN00035: 35 0.402957 0.577905 0.00000000 :BAN00036: 36 0.402991 0.578041 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816264 0.00000000 :BAN00039: 39 0.691206 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153179 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.455102 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851839 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628192 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619242 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522040114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445013473 Ry :2S 001: 2S -59.371709880 Ry :2PP001: 2P* -51.073669413 Ry :2P 001: 2P -50.156268035 Ry :3S 001: 3S -6.039852961 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.083 0.000 0.000 551.083 :1S 002: 1S -860.281516928 Ry :2S 002: 2S -108.413571835 Ry :2PP002: 2P* -96.770169077 Ry :2P 002: 2P -94.082878840 Ry :3S 002: 3S -13.170332409 Ry :3PP002: 3P* -9.259280961 Ry :3P 002: 3P -8.890225849 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983537 0.000000 14883.114054 14889.097591 :RTO002: 2 39.161200 0.000000 34991.580036 35030.741235 :RTO003: 3 13.990069 0.000000 0.000000 13.990069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514231 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523710 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511251 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192418 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546578 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521837 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512117 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192757 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001309 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000795 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000321 :DIS : CHARGE DISTANCE ( 0.0001309 for atom 1 spin 1) 0.0000808 :BIG check (qbig,qrms,qtot) 0.436D-04 0.639D-04 0.808D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000306 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000533 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.411D+01 :INFO : Number of Memory Steps 8 Skipping 365 :INFO : Reduction 1.0539 Expected 0.0334 Next 0.0534 All 1.0509 :INFO : Bounds 0.696D-01 0.200D+00 0.187D+01 0.696D-01 :DIRM : MEMORY 8/8 RESCALE 4.111 RED 1.054 PRED 0.033 NEXT 0.053 :INFO : DMIXM and Projections 0.696D-01 0.534D-01 :DIRP : |BROYD|= 0.443D-04 |PRATT|= 0.363D-04 ANGLE= 50.9 DEGREES :DIRB : |BROYD|= 0.166D-03 |PRATT|= 0.187D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.070 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546572 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521838 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512114 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192762 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301836 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.171 0.000 0.000 -151.171 partial forces :FOR003: 3.ATOM 15.312 0.000 0.000 -15.312 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 -151.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.312 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 -151.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.312000000 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 = 0.34253E+00 :EFG001: EFG = 0.45996 *10**21 V / m**2 V20 TOT/SRF= 0.39833 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22998 0.00000 0.00000 -0.22998 0.00000 0.00000 0.00000 -0.22998 0.00000 0.00000 -0.22998 0.00000 0.00000 0.00000 0.45996 0.00000 0.00000 0.45996 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60128 *10**21 V / m**2 V20 TOT/SRF= -3.98482 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 2.30064 0.00000 0.00000 2.30064 0.00000 0.00000 0.00000 -4.60128 0.00000 0.00000 -4.60128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.261 0.000 0.000 -702.261 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.313 0.000 0.000 -15.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045643E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045643E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556825E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556825E-02 :DEN : DENSITY INTEGRALS = -5974.763258 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60356 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54209 -0.46602 v5,v5c,v5x -1.37076 -0.60356 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523259 -3.5523259 -3.5443460 -3.5443460 -3.5427287 :EIG00006: -3.5409192 -2.9731898 -2.9728222 -2.1773525 -2.1773000 :EIG00011: -2.1767609 -2.1766061 -2.1758930 -2.1758930 -2.1757612 :EIG00016: -2.1757612 -2.1747927 -2.1747552 -0.4962513 -0.3967170 :EIG00021: -0.0044213 0.0915899 0.1378953 0.1378953 0.1729662 :EIG00026: 0.2340504 0.2340504 0.2736182 0.2926900 0.3474861 :EIG00031: 0.3562751 0.3562751 0.3945357 0.4766744 0.5779049 :EIG00036: 0.5779049 0.6147258 0.7289408 0.7628314 0.8250478 :EIG00041: 0.8250478 0.8257812 0.9272151 1.0980790 1.1368498 :EIG00046: 1.1368498 1.1625327 1.2070702 1.2198546 1.2198546 :EIG00051: 1.3343353 1.3741219 1.5010554 1.5085683 1.5085683 :EIG00056: 1.6338669 1.6338669 1.6412163 1.7081276 1.7081276 :EIG00061: 1.7565417 1.7741802 1.8149980 1.9704035 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124223 0.178326 2.00000000 :BAN00025: 25 0.140284 0.206666 2.00000000 :BAN00026: 26 0.181350 0.244926 2.00000000 :BAN00027: 27 0.208295 0.250243 2.00000000 :BAN00028: 28 0.216021 0.296818 2.00000000 :BAN00029: 29 0.222522 0.315568 2.00000000 :BAN00030: 30 0.231428 0.347487 1.95331187 :BAN00031: 31 0.286524 0.365982 1.89430561 :BAN00032: 32 0.286586 0.370020 1.86358772 :BAN00033: 33 0.322167 0.459997 0.17748591 :BAN00034: 34 0.322928 0.484483 0.11130888 :BAN00035: 35 0.402957 0.577905 0.00000000 :BAN00036: 36 0.402992 0.578041 0.00000000 :BAN00037: 37 0.614726 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816264 0.00000000 :BAN00039: 39 0.691206 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84084 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153170 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3396 1.2493 1.2229 2.4097 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2689 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.455984 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851842 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628181 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619244 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1203 0.3115 0.1610 0.0646 0.1870 0.0125 0.1841 :VZZ003: EFG INSIDE SPHERE 3 = -0.129503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.522011529 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012698 Ry :2S 001: 2S -59.371708983 Ry :2PP001: 2P* -51.073668533 Ry :2P 001: 2P -50.156267155 Ry :3S 001: 3S -6.039851921 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.094 0.000 0.000 551.094 :1S 002: 1S -860.281516277 Ry :2S 002: 2S -108.413571391 Ry :2PP002: 2P* -96.770168591 Ry :2P 002: 2P -94.082878359 Ry :3S 002: 3S -13.170332516 Ry :3PP002: 3P* -9.259281067 Ry :3P 002: 3P -8.890225963 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983528 0.000000 14883.114148 14889.097676 :RTO002: 2 39.161201 0.000000 34991.580045 35030.741246 :RTO003: 3 13.990069 0.000000 0.000000 13.990069 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514300 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523625 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511283 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192438 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546572 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521838 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512114 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192762 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001253 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000765 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000307 :DIS : CHARGE DISTANCE ( 0.0001253 for atom 1 spin 1) 0.0000775 :BIG check (qbig,qrms,qtot) 0.418D-04 0.612D-04 0.775D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000286 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000504 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.457D+01 :INFO : Number of Memory Steps 8 Skipping 366 :INFO : Reduction 0.9393 Expected 0.0534 Next 0.2321 All 0.9436 :INFO : Bounds 0.738D-01 0.200D+00 0.431D+00 0.738D-01 :DIRM : MEMORY 8/8 RESCALE 4.567 RED 0.939 PRED 0.053 NEXT 0.232 :INFO : DMIXM and Projections 0.738D-01 0.232D+00 :DIRP : |BROYD|= 0.540D-03 |PRATT|= 0.400D-04 ANGLE= 44.5 DEGREES :DIRB : |BROYD|= 0.192D-02 |PRATT|= 0.188D-03 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546354 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522091 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512019 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.167 0.000 0.000 -151.167 partial forces :FOR003: 3.ATOM 15.313 0.000 0.000 -15.313 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 -151.167 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.313 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 -151.167000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.313000000 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 = 0.34256E+00 :EFG001: EFG = 0.45074 *10**21 V / m**2 V20 TOT/SRF= 0.39035 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22537 0.00000 0.00000 -0.22537 0.00000 0.00000 0.00000 -0.22537 0.00000 0.00000 -0.22537 0.00000 0.00000 0.00000 0.45074 0.00000 0.00000 0.45074 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59537 *10**21 V / m**2 V20 TOT/SRF= -3.97971 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29768 0.00000 0.00000 2.29768 0.00000 0.00000 0.00000 2.29768 0.00000 0.00000 2.29768 0.00000 0.00000 0.00000 -4.59537 0.00000 0.00000 -4.59537 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.867 0.000 0.000 -701.867 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.364 0.000 0.000 -15.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402042E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402042E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046937E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046937E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557461E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557461E-02 :DEN : DENSITY INTEGRALS = -5974.763754 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523255 -3.5523255 -3.5443458 -3.5443458 -3.5426776 :EIG00006: -3.5408680 -2.9732023 -2.9728347 -2.1773504 -2.1772979 :EIG00011: -2.1767589 -2.1766040 -2.1758921 -2.1758921 -2.1757603 :EIG00016: -2.1757603 -2.1747922 -2.1747547 -0.4962417 -0.3967120 :EIG00021: -0.0044184 0.0915994 0.1379188 0.1379188 0.1729703 :EIG00026: 0.2340660 0.2340660 0.2736442 0.2927270 0.3474876 :EIG00031: 0.3562961 0.3562961 0.3945307 0.4766702 0.5779117 :EIG00036: 0.5779117 0.6147299 0.7289500 0.7628408 0.8250430 :EIG00041: 0.8250430 0.8257927 0.9272169 1.0980630 1.1368519 :EIG00046: 1.1368519 1.1625269 1.2070632 1.2198534 1.2198534 :EIG00051: 1.3343301 1.3741282 1.5010583 1.5085616 1.5085616 :EIG00056: 1.6338637 1.6338637 1.6412427 1.7081346 1.7081346 :EIG00061: 1.7565422 1.7741990 1.8149920 1.9703909 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124233 0.178333 2.00000000 :BAN00025: 25 0.140298 0.206680 2.00000000 :BAN00026: 26 0.181360 0.244946 2.00000000 :BAN00027: 27 0.208303 0.250256 2.00000000 :BAN00028: 28 0.216045 0.296853 2.00000000 :BAN00029: 29 0.222537 0.315593 2.00000000 :BAN00030: 30 0.231439 0.347488 1.95329215 :BAN00031: 31 0.286550 0.366003 1.89440030 :BAN00032: 32 0.286608 0.370041 1.86356759 :BAN00033: 33 0.322197 0.460006 0.17742817 :BAN00034: 34 0.322957 0.484483 0.11131178 :BAN00035: 35 0.402971 0.577912 0.00000000 :BAN00036: 36 0.403006 0.578048 0.00000000 :BAN00037: 37 0.614730 0.793146 0.00000000 :BAN00038: 38 0.626969 0.816272 0.00000000 :BAN00039: 39 0.691211 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153019 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3395 1.2494 1.2230 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.471230 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851891 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2457 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628340 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619284 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1870 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129504 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521441234 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9559913959 = 26.1231205028 sum_i Sigma_oo(i)*n(i)/2= 81.5997851124 *n/2= 81.5897111356 :EORB -0.681144298066 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445032491 Ry :2S 001: 2S -59.371719217 Ry :2PP001: 2P* -51.073680358 Ry :2P 001: 2P -50.156278834 Ry :3S 001: 3S -6.039835894 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.921 0.000 0.000 550.921 :1S 002: 1S -860.281508884 Ry :2S 002: 2S -108.413565047 Ry :2PP002: 2P* -96.770161975 Ry :2P 002: 2P -94.082871776 Ry :3S 002: 3S -13.170331140 Ry :3PP002: 3P* -9.259279717 Ry :3P 002: 3P -8.890224706 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983303 0.000000 14883.115348 14889.098652 :RTO002: 2 39.161149 0.000000 34991.579473 35030.740622 :RTO003: 3 13.990120 0.000000 0.000000 13.990120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515553 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522107 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511776 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192835 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546354 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522091 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512019 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000292 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0000292 for atom 1 spin 1) 0.0000209 :BIG check (qbig,qrms,qtot) 0.972D-05 0.158D-04 0.209D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000169 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000094 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.412D+01 :INFO : Number of Memory Steps 8 Skipping 367 :INFO : Reduction 0.4387 Expected 0.2321 Next 0.9644 All 0.2159 :INFO : Bounds 0.148D+00 0.200D+00 0.104D+00 0.104D+00 :DIRM : MEMORY 8/8 RESCALE 4.118 RED 0.439 PRED 0.232 NEXT 0.964 :INFO : DMIXM and Projections 0.104D+00 0.964D+00 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.299D-04 ANGLE= 42.9 DEGREES :DIRB : |BROYD|= 0.684D-04 |PRATT|= 0.566D-04 ANGLE= 44.8 DEGREES MSEC1 MIXING SCHEME WITH 0.104 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546488 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522078 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511971 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192707 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301801 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.946 0.000 0.000 -150.946 partial forces :FOR003: 3.ATOM 15.364 0.000 0.000 -15.364 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 -150.946 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.364 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 -150.946000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.364000000 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 = 0.34256E+00 :EFG001: EFG = 0.45052 *10**21 V / m**2 V20 TOT/SRF= 0.39016 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22526 0.00000 0.00000 -0.22526 0.00000 0.00000 0.00000 -0.22526 0.00000 0.00000 -0.22526 0.00000 0.00000 0.00000 0.45052 0.00000 0.00000 0.45052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59571 *10**21 V / m**2 V20 TOT/SRF= -3.98000 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29786 0.00000 0.00000 2.29786 0.00000 0.00000 0.00000 2.29786 0.00000 0.00000 2.29786 0.00000 0.00000 0.00000 -4.59571 0.00000 0.00000 -4.59571 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.918 0.000 0.000 -701.918 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.358 0.000 0.000 -15.358 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401933E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401933E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046961E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046961E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557463E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557463E-02 :DEN : DENSITY INTEGRALS = -5974.763579 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523270 -3.5523270 -3.5443472 -3.5443472 -3.5426768 :EIG00006: -3.5408672 -2.9732001 -2.9728325 -2.1773530 -2.1773005 :EIG00011: -2.1767616 -2.1766067 -2.1758947 -2.1758947 -2.1757629 :EIG00016: -2.1757629 -2.1747948 -2.1747573 -0.4962425 -0.3967126 :EIG00021: -0.0044183 0.0915978 0.1379182 0.1379182 0.1729682 :EIG00026: 0.2340655 0.2340655 0.2736447 0.2927272 0.3474857 :EIG00031: 0.3562958 0.3562958 0.3945288 0.4766705 0.5779118 :EIG00036: 0.5779118 0.6147299 0.7289491 0.7628416 0.8250434 :EIG00041: 0.8250434 0.8257934 0.9272174 1.0980650 1.1368526 :EIG00046: 1.1368526 1.1625280 1.2070639 1.2198537 1.2198537 :EIG00051: 1.3343307 1.3741281 1.5010582 1.5085621 1.5085621 :EIG00056: 1.6338645 1.6338645 1.6412417 1.7081348 1.7081348 :EIG00061: 1.7565436 1.7741991 1.8149923 1.9703925 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124232 0.178332 2.00000000 :BAN00025: 25 0.140298 0.206680 2.00000000 :BAN00026: 26 0.181360 0.244945 2.00000000 :BAN00027: 27 0.208302 0.250254 2.00000000 :BAN00028: 28 0.216044 0.296853 2.00000000 :BAN00029: 29 0.222536 0.315593 2.00000000 :BAN00030: 30 0.231438 0.347486 1.95328972 :BAN00031: 31 0.286549 0.366003 1.89441018 :BAN00032: 32 0.286607 0.370041 1.86356914 :BAN00033: 33 0.322197 0.460006 0.17742085 :BAN00034: 34 0.322957 0.484483 0.11131011 :BAN00035: 35 0.402971 0.577912 0.00000000 :BAN00036: 36 0.403006 0.578048 0.00000000 :BAN00037: 37 0.614730 0.793146 0.00000000 :BAN00038: 38 0.626970 0.816271 0.00000000 :BAN00039: 39 0.691211 0.862984 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153425 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1509 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468355 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851800 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627864 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619211 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129443 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521402153 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445030429 Ry :2S 001: 2S -59.371718124 Ry :2PP001: 2P* -51.073679119 Ry :2P 001: 2P -50.156277608 Ry :3S 001: 3S -6.039836550 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.943 0.000 0.000 550.943 :1S 002: 1S -860.281513683 Ry :2S 002: 2S -108.413569179 Ry :2PP002: 2P* -96.770166226 Ry :2P 002: 2P -94.082876010 Ry :3S 002: 3S -13.170333899 Ry :3PP002: 3P* -9.259282459 Ry :3P 002: 3P -8.890227421 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983013 0.000000 14883.115362 14889.098375 :RTO002: 2 39.161497 0.000000 34991.579123 35030.740620 :RTO003: 3 13.990094 0.000000 0.000000 13.990094 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526176 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510865 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192113 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546488 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522078 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511971 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192707 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004441 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001064 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000559 :DIS : CHARGE DISTANCE ( 0.0004441 for atom 1 spin 1) 0.0002021 :BIG check (qbig,qrms,qtot) 0.148D-03 0.188D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000354 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001053 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.419D+01 :INFO : Number of Memory Steps 8 Skipping 368 :INFO : Reduction 8.0558 Expected 0.9644 Next 0.0940 All 9.5252 :INFO : Bounds 0.518D-01 0.200D+00 0.106D+01 0.518D-01 :DIRM : MEMORY 8/8 RESCALE 4.190 RED 8.056 PRED 0.964 NEXT 0.094 :INFO : DMIXM and Projections 0.518D-01 0.940D-01 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.318D-04 ANGLE= 120.7 DEGREES :DIRB : |BROYD|= 0.565D-04 |PRATT|= 0.271D-03 ANGLE= 129.7 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546510 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522067 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192709 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304623 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.975 0.000 0.000 -150.975 partial forces :FOR003: 3.ATOM 15.358 0.000 0.000 -15.358 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 -150.975 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.358 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 -150.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.358000000 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 = 0.34256E+00 :EFG001: EFG = 0.45039 *10**21 V / m**2 V20 TOT/SRF= 0.39005 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22519 0.00000 0.00000 -0.22519 0.00000 0.00000 0.00000 -0.22519 0.00000 0.00000 -0.22519 0.00000 0.00000 0.00000 0.45039 0.00000 0.00000 0.45039 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59531 *10**21 V / m**2 V20 TOT/SRF= -3.97965 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29765 0.00000 0.00000 2.29765 0.00000 0.00000 0.00000 2.29765 0.00000 0.00000 2.29765 0.00000 0.00000 0.00000 -4.59531 0.00000 0.00000 -4.59531 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.899 0.000 0.000 -701.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.361 0.000 0.000 -15.361 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047010E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047010E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557471E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557471E-02 :DEN : DENSITY INTEGRALS = -5974.763548 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523279 -3.5523279 -3.5443482 -3.5443482 -3.5426779 :EIG00006: -3.5408683 -2.9732009 -2.9728332 -2.1773527 -2.1773001 :EIG00011: -2.1767612 -2.1766063 -2.1758944 -2.1758944 -2.1757626 :EIG00016: -2.1757626 -2.1747945 -2.1747570 -0.4962421 -0.3967125 :EIG00021: -0.0044183 0.0915981 0.1379180 0.1379180 0.1729681 :EIG00026: 0.2340654 0.2340654 0.2736440 0.2927266 0.3474852 :EIG00031: 0.3562954 0.3562954 0.3945281 0.4766702 0.5779113 :EIG00036: 0.5779113 0.6147300 0.7289493 0.7628411 0.8250433 :EIG00041: 0.8250433 0.8257932 0.9272173 1.0980643 1.1368526 :EIG00046: 1.1368526 1.1625273 1.2070634 1.2198536 1.2198536 :EIG00051: 1.3343303 1.3741283 1.5010585 1.5085618 1.5085618 :EIG00056: 1.6338644 1.6338644 1.6412426 1.7081348 1.7081348 :EIG00061: 1.7565429 1.7741994 1.8149919 1.9703919 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124232 0.178332 2.00000000 :BAN00025: 25 0.140298 0.206679 2.00000000 :BAN00026: 26 0.181359 0.244945 2.00000000 :BAN00027: 27 0.208302 0.250254 2.00000000 :BAN00028: 28 0.216044 0.296852 2.00000000 :BAN00029: 29 0.222536 0.315592 2.00000000 :BAN00030: 30 0.231438 0.347486 1.95328955 :BAN00031: 31 0.286549 0.366003 1.89441004 :BAN00032: 32 0.286607 0.370040 1.86356881 :BAN00033: 33 0.322196 0.460006 0.17742199 :BAN00034: 34 0.322956 0.484483 0.11130961 :BAN00035: 35 0.402970 0.577911 0.00000000 :BAN00036: 36 0.403005 0.578047 0.00000000 :BAN00037: 37 0.614730 0.793146 0.00000000 :BAN00038: 38 0.626970 0.816271 0.00000000 :BAN00039: 39 0.691211 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84085 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43139 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153428 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2218 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1509 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468313 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851799 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627855 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129442 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521413280 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445032505 Ry :2S 001: 2S -59.371720247 Ry :2PP001: 2P* -51.073681257 Ry :2P 001: 2P -50.156279745 Ry :3S 001: 3S -6.039837621 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.941 0.000 0.000 550.941 :1S 002: 1S -860.281512545 Ry :2S 002: 2S -108.413568212 Ry :2PP002: 2P* -96.770165222 Ry :2P 002: 2P -94.082875012 Ry :3S 002: 3S -13.170333509 Ry :3PP002: 3P* -9.259282074 Ry :3P 002: 3P -8.890227046 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983005 0.000000 14883.115395 14889.098400 :RTO002: 2 39.161488 0.000000 34991.579131 35030.740619 :RTO003: 3 13.990097 0.000000 0.000000 13.990097 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7510643 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526205 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510854 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192116 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546510 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522067 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192709 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0004528 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001073 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000558 :DIS : CHARGE DISTANCE ( 0.0004528 for atom 1 spin 1) 0.0002053 :BIG check (qbig,qrms,qtot) 0.151D-03 0.191D-03 0.205D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000362 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001073 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 369 :INFO : Reduction 1.0216 Expected 0.0940 Next 0.0456 All 1.0191 :INFO : Bounds 0.509D-01 0.200D+00 0.219D+01 0.509D-01 :DIRM : MEMORY 8/8 RESCALE 4.268 RED 1.022 PRED 0.094 NEXT 0.046 :INFO : DMIXM and Projections 0.509D-01 0.456D-01 :DIRP : |BROYD|= 0.209D-03 |PRATT|= 0.326D-04 ANGLE= 55.4 DEGREES :DIRB : |BROYD|= 0.455D-03 |PRATT|= 0.271D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546122 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522231 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511989 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304624 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.958 0.000 0.000 -150.958 partial forces :FOR003: 3.ATOM 15.361 0.000 0.000 -15.361 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 -150.958 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.361 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 -150.958000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.361000000 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 = 0.34255E+00 :EFG001: EFG = 0.45084 *10**21 V / m**2 V20 TOT/SRF= 0.39044 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22542 0.00000 0.00000 -0.22542 0.00000 0.00000 0.00000 -0.22542 0.00000 0.00000 -0.22542 0.00000 0.00000 0.00000 0.45084 0.00000 0.00000 0.45084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59844 *10**21 V / m**2 V20 TOT/SRF= -3.98237 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29922 0.00000 0.00000 2.29922 0.00000 0.00000 0.00000 2.29922 0.00000 0.00000 2.29922 0.00000 0.00000 0.00000 -4.59844 0.00000 0.00000 -4.59844 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.992 0.000 0.000 -701.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.338 0.000 0.000 -15.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401366E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401366E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046630E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046630E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557309E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557309E-02 :DEN : DENSITY INTEGRALS = -5974.763893 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523173 -3.5523173 -3.5443375 -3.5443375 -3.5426637 :EIG00006: -3.5408540 -2.9731960 -2.9728283 -2.1773572 -2.1773046 :EIG00011: -2.1767657 -2.1766108 -2.1758985 -2.1758985 -2.1757667 :EIG00016: -2.1757667 -2.1747984 -2.1747609 -0.4962457 -0.3967146 :EIG00021: -0.0044188 0.0915969 0.1379218 0.1379218 0.1729714 :EIG00026: 0.2340670 0.2340670 0.2736528 0.2927359 0.3474918 :EIG00031: 0.3563009 0.3563009 0.3945365 0.4766717 0.5779160 :EIG00036: 0.5779160 0.6147285 0.7289487 0.7628451 0.8250430 :EIG00041: 0.8250430 0.8257944 0.9272175 1.0980678 1.1368517 :EIG00046: 1.1368517 1.1625330 1.2070661 1.2198541 1.2198541 :EIG00051: 1.3343318 1.3741261 1.5010554 1.5085628 1.5085628 :EIG00056: 1.6338640 1.6338640 1.6412362 1.7081349 1.7081349 :EIG00061: 1.7565474 1.7741974 1.8149943 1.9703948 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124231 0.178332 2.00000000 :BAN00025: 25 0.140300 0.206685 2.00000000 :BAN00026: 26 0.181361 0.244947 2.00000000 :BAN00027: 27 0.208304 0.250259 2.00000000 :BAN00028: 28 0.216049 0.296861 2.00000000 :BAN00029: 29 0.222535 0.315599 2.00000000 :BAN00030: 30 0.231435 0.347493 1.95329295 :BAN00031: 31 0.286556 0.366007 1.89441129 :BAN00032: 32 0.286613 0.370044 1.86357007 :BAN00033: 33 0.322206 0.460011 0.17741396 :BAN00034: 34 0.322966 0.484485 0.11131779 :BAN00035: 35 0.402979 0.577916 0.00000000 :BAN00036: 36 0.403014 0.578052 0.00000000 :BAN00037: 37 0.614728 0.793147 0.00000000 :BAN00038: 38 0.626973 0.816270 0.00000000 :BAN00039: 39 0.691214 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153374 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1509 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469550 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851819 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627961 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619215 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521265886 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445012357 Ry :2S 001: 2S -59.371699254 Ry :2PP001: 2P* -51.073660202 Ry :2P 001: 2P -50.156258696 Ry :3S 001: 3S -6.039824838 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.923 0.000 0.000 550.923 :1S 002: 1S -860.281522878 Ry :2S 002: 2S -108.413577218 Ry :2PP002: 2P* -96.770174508 Ry :2P 002: 2P -94.082884262 Ry :3S 002: 3S -13.170337986 Ry :3PP002: 3P* -9.259286518 Ry :3P 002: 3P -8.890231406 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983053 0.000000 14883.114941 14889.097994 :RTO002: 2 39.161573 0.000000 34991.579684 35030.741257 :RTO003: 3 13.990072 0.000000 0.000000 13.990072 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511253 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511055 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192149 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546122 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522231 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511989 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003563 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000907 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000534 :DIS : CHARGE DISTANCE ( 0.0003563 for atom 1 spin 1) 0.0001668 :BIG check (qbig,qrms,qtot) 0.119D-03 0.152D-03 0.167D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000304 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000862 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.435D+01 :INFO : Number of Memory Steps 8 Skipping 370 :INFO : Reduction 0.8208 Expected 0.0456 Next 0.0557 All 0.8036 :INFO : Bounds 0.633D-01 0.200D+00 0.179D+01 0.633D-01 :DIRM : MEMORY 8/8 RESCALE 4.351 RED 0.821 PRED 0.046 NEXT 0.056 :INFO : DMIXM and Projections 0.633D-01 0.557D-01 :DIRP : |BROYD|= 0.383D-04 |PRATT|= 0.346D-04 ANGLE= 47.9 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.271D-03 ANGLE= 56.6 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545976 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512023 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192719 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304612 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.069 0.000 0.000 -151.069 partial forces :FOR003: 3.ATOM 15.338 0.000 0.000 -15.338 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 -151.069 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.338 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 -151.069000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.338000000 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 = 0.34255E+00 :EFG001: EFG = 0.45071 *10**21 V / m**2 V20 TOT/SRF= 0.39033 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22536 0.00000 0.00000 -0.22536 0.00000 0.00000 0.00000 -0.22536 0.00000 0.00000 -0.22536 0.00000 0.00000 0.00000 0.45071 0.00000 0.00000 0.45071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59882 *10**21 V / m**2 V20 TOT/SRF= -3.98270 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29941 0.00000 0.00000 2.29941 0.00000 0.00000 0.00000 2.29941 0.00000 0.00000 2.29941 0.00000 0.00000 0.00000 -4.59882 0.00000 0.00000 -4.59882 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.933 0.000 0.000 -701.933 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.339 0.000 0.000 -15.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401289E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401289E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046546E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046546E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557252E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557252E-02 :DEN : DENSITY INTEGRALS = -5974.764132 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523143 -3.5523143 -3.5443344 -3.5443344 -3.5426606 :EIG00006: -3.5408510 -2.9731978 -2.9728302 -2.1773557 -2.1773031 :EIG00011: -2.1767642 -2.1766093 -2.1758970 -2.1758970 -2.1757652 :EIG00016: -2.1757652 -2.1747969 -2.1747594 -0.4962454 -0.3967143 :EIG00021: -0.0044188 0.0915979 0.1379234 0.1379234 0.1729737 :EIG00026: 0.2340681 0.2340681 0.2736545 0.2927381 0.3474944 :EIG00031: 0.3563025 0.3563025 0.3945394 0.4766718 0.5779171 :EIG00036: 0.5779171 0.6147283 0.7289494 0.7628455 0.8250427 :EIG00041: 0.8250427 0.8257943 0.9272172 1.0980668 1.1368512 :EIG00046: 1.1368512 1.1625332 1.2070660 1.2198539 1.2198539 :EIG00051: 1.3343317 1.3741259 1.5010549 1.5085627 1.5085627 :EIG00056: 1.6338634 1.6338634 1.6412361 1.7081349 1.7081349 :EIG00061: 1.7565474 1.7741971 1.8149946 1.9703941 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124231 0.178333 2.00000000 :BAN00025: 25 0.140301 0.206687 2.00000000 :BAN00026: 26 0.181362 0.244949 2.00000000 :BAN00027: 27 0.208305 0.250262 2.00000000 :BAN00028: 28 0.216051 0.296864 2.00000000 :BAN00029: 29 0.222535 0.315601 2.00000000 :BAN00030: 30 0.231436 0.347495 1.95329426 :BAN00031: 31 0.286558 0.366008 1.89440413 :BAN00032: 32 0.286616 0.370046 1.86356698 :BAN00033: 33 0.322208 0.460012 0.17741487 :BAN00034: 34 0.322969 0.484486 0.11131975 :BAN00035: 35 0.402981 0.577917 0.00000000 :BAN00036: 36 0.403016 0.578053 0.00000000 :BAN00037: 37 0.614728 0.793147 0.00000000 :BAN00038: 38 0.626973 0.816271 0.00000000 :BAN00039: 39 0.691214 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153357 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469609 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851823 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627992 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521171051 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445009269 Ry :2S 001: 2S -59.371695604 Ry :2PP001: 2P* -51.073656610 Ry :2P 001: 2P -50.156255098 Ry :3S 001: 3S -6.039821640 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.881 0.000 0.000 550.881 :1S 002: 1S -860.281520738 Ry :2S 002: 2S -108.413575314 Ry :2PP002: 2P* -96.770172568 Ry :2P 002: 2P -94.082882327 Ry :3S 002: 3S -13.170336396 Ry :3PP002: 3P* -9.259284939 Ry :3P 002: 3P -8.890229836 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983050 0.000000 14883.114784 14889.097834 :RTO002: 2 39.161551 0.000000 34991.579991 35030.741542 :RTO003: 3 13.990082 0.000000 0.000000 13.990082 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511454 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525489 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511092 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192187 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545976 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512023 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192719 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003367 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000894 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0003367 for atom 1 spin 1) 0.0001587 :BIG check (qbig,qrms,qtot) 0.112D-03 0.144D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000287 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000816 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 371 :INFO : Reduction 0.9458 Expected 0.0557 Next 0.0594 All 0.9463 :INFO : Bounds 0.669D-01 0.200D+00 0.168D+01 0.669D-01 :DIRM : MEMORY 8/8 RESCALE 4.437 RED 0.946 PRED 0.056 NEXT 0.059 :INFO : DMIXM and Projections 0.669D-01 0.594D-01 :DIRP : |BROYD|= 0.213D-04 |PRATT|= 0.353D-04 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.644D-04 |PRATT|= 0.271D-03 ANGLE= 58.8 DEGREES MSEC1 MIXING SCHEME WITH 0.067 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545882 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522293 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512041 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304609 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.052 0.000 0.000 -151.052 partial forces :FOR003: 3.ATOM 15.339 0.000 0.000 -15.339 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 -151.052 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.339 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 -151.052000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.339000000 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 = 0.34255E+00 :EFG001: EFG = 0.45067 *10**21 V / m**2 V20 TOT/SRF= 0.39029 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22534 0.00000 0.00000 -0.22534 0.00000 0.00000 0.00000 -0.22534 0.00000 0.00000 -0.22534 0.00000 0.00000 0.00000 0.45067 0.00000 0.00000 0.45067 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59895 *10**21 V / m**2 V20 TOT/SRF= -3.98281 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29948 0.00000 0.00000 2.29948 0.00000 0.00000 0.00000 2.29948 0.00000 0.00000 2.29948 0.00000 0.00000 0.00000 -4.59895 0.00000 0.00000 -4.59895 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.899 0.000 0.000 -701.899 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046499E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046499E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557201E-02 :DEN : DENSITY INTEGRALS = -5974.764218 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523127 -3.5523127 -3.5443328 -3.5443328 -3.5426594 :EIG00006: -3.5408498 -2.9731986 -2.9728310 -2.1773553 -2.1773028 :EIG00011: -2.1767639 -2.1766090 -2.1758967 -2.1758967 -2.1757648 :EIG00016: -2.1757648 -2.1747965 -2.1747590 -0.4962455 -0.3967144 :EIG00021: -0.0044189 0.0915985 0.1379240 0.1379240 0.1729749 :EIG00026: 0.2340684 0.2340684 0.2736551 0.2927388 0.3474957 :EIG00031: 0.3563031 0.3563031 0.3945409 0.4766716 0.5779173 :EIG00036: 0.5779173 0.6147281 0.7289497 0.7628454 0.8250424 :EIG00041: 0.8250424 0.8257939 0.9272169 1.0980661 1.1368507 :EIG00046: 1.1368507 1.1625331 1.2070657 1.2198536 1.2198536 :EIG00051: 1.3343314 1.3741256 1.5010545 1.5085624 1.5085624 :EIG00056: 1.6338629 1.6338629 1.6412359 1.7081348 1.7081348 :EIG00061: 1.7565471 1.7741967 1.8149946 1.9703936 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124232 0.178333 2.00000000 :BAN00025: 25 0.140301 0.206687 2.00000000 :BAN00026: 26 0.181363 0.244949 2.00000000 :BAN00027: 27 0.208305 0.250263 2.00000000 :BAN00028: 28 0.216052 0.296864 2.00000000 :BAN00029: 29 0.222536 0.315601 2.00000000 :BAN00030: 30 0.231436 0.347496 1.95329556 :BAN00031: 31 0.286559 0.366009 1.89440025 :BAN00032: 32 0.286617 0.370046 1.86356603 :BAN00033: 33 0.322209 0.460012 0.17741693 :BAN00034: 34 0.322970 0.484486 0.11132123 :BAN00035: 35 0.402982 0.577917 0.00000000 :BAN00036: 36 0.403017 0.578053 0.00000000 :BAN00037: 37 0.614728 0.793147 0.00000000 :BAN00038: 38 0.626973 0.816271 0.00000000 :BAN00039: 39 0.691214 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153347 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469539 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628003 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521136631 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445008010 Ry :2S 001: 2S -59.371694042 Ry :2PP001: 2P* -51.073655081 Ry :2P 001: 2P -50.156253566 Ry :3S 001: 3S -6.039820178 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.858 0.000 0.000 550.858 :1S 002: 1S -860.281520022 Ry :2S 002: 2S -108.413574731 Ry :2PP002: 2P* -96.770171963 Ry :2P 002: 2P -94.082881725 Ry :3S 002: 3S -13.170335985 Ry :3PP002: 3P* -9.259284532 Ry :3P 002: 3P -8.890229433 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983048 0.000000 14883.114680 14889.097728 :RTO002: 2 39.161544 0.000000 34991.580248 35030.741792 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511556 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525394 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511116 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192207 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545882 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522293 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512041 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003269 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000486 :DIS : CHARGE DISTANCE ( 0.0003269 for atom 1 spin 1) 0.0001546 :BIG check (qbig,qrms,qtot) 0.109D-03 0.140D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000277 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000792 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 372 :INFO : Reduction 0.9685 Expected 0.0594 Next 0.0617 All 0.9712 :INFO : Bounds 0.689D-01 0.200D+00 0.162D+01 0.689D-01 :DIRM : MEMORY 8/8 RESCALE 4.527 RED 0.969 PRED 0.059 NEXT 0.062 :INFO : DMIXM and Projections 0.689D-01 0.617D-01 :DIRP : |BROYD|= 0.633D-05 |PRATT|= 0.358D-04 ANGLE= 81.4 DEGREES :DIRB : |BROYD|= 0.946D-05 |PRATT|= 0.271D-03 ANGLE= 102.5 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545855 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522296 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512044 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192732 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.041 0.000 0.000 -151.041 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.041 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34255E+00 :EFG001: EFG = 0.45061 *10**21 V / m**2 V20 TOT/SRF= 0.39024 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22531 0.00000 0.00000 -0.22531 0.00000 0.00000 0.00000 -0.22531 0.00000 0.00000 -0.22531 0.00000 0.00000 0.00000 0.45061 0.00000 0.00000 0.45061 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59890 *10**21 V / m**2 V20 TOT/SRF= -3.98276 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29945 0.00000 0.00000 2.29945 0.00000 0.00000 0.00000 2.29945 0.00000 0.00000 2.29945 0.00000 0.00000 0.00000 -4.59890 0.00000 0.00000 -4.59890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.902 0.000 0.000 -701.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401263E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401263E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557177E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557177E-02 :DEN : DENSITY INTEGRALS = -5974.764197 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523131 -3.5523131 -3.5443332 -3.5443332 -3.5426597 :EIG00006: -3.5408501 -2.9731985 -2.9728309 -2.1773554 -2.1773029 :EIG00011: -2.1767640 -2.1766091 -2.1758968 -2.1758968 -2.1757650 :EIG00016: -2.1757650 -2.1747967 -2.1747592 -0.4962458 -0.3967146 :EIG00021: -0.0044191 0.0915981 0.1379238 0.1379238 0.1729745 :EIG00026: 0.2340682 0.2340682 0.2736548 0.2927385 0.3474953 :EIG00031: 0.3563028 0.3563028 0.3945406 0.4766714 0.5779171 :EIG00036: 0.5779171 0.6147279 0.7289494 0.7628452 0.8250422 :EIG00041: 0.8250422 0.8257937 0.9272167 1.0980660 1.1368505 :EIG00046: 1.1368505 1.1625329 1.2070656 1.2198534 1.2198534 :EIG00051: 1.3343312 1.3741254 1.5010543 1.5085622 1.5085622 :EIG00056: 1.6338627 1.6338627 1.6412357 1.7081346 1.7081346 :EIG00061: 1.7565469 1.7741965 1.8149943 1.9703934 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124231 0.178332 2.00000000 :BAN00025: 25 0.140301 0.206687 2.00000000 :BAN00026: 26 0.181362 0.244949 2.00000000 :BAN00027: 27 0.208305 0.250262 2.00000000 :BAN00028: 28 0.216051 0.296864 2.00000000 :BAN00029: 29 0.222535 0.315601 2.00000000 :BAN00030: 30 0.231435 0.347496 1.95329541 :BAN00031: 31 0.286559 0.366009 1.89440076 :BAN00032: 32 0.286616 0.370046 1.86356615 :BAN00033: 33 0.322209 0.460012 0.17741659 :BAN00034: 34 0.322970 0.484486 0.11132109 :BAN00035: 35 0.402982 0.577917 0.00000000 :BAN00036: 36 0.403017 0.578053 0.00000000 :BAN00037: 37 0.614728 0.793147 0.00000000 :BAN00038: 38 0.626973 0.816270 0.00000000 :BAN00039: 39 0.691214 0.862982 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153348 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469565 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851825 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628005 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619220 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521150450 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445008067 Ry :2S 001: 2S -59.371694236 Ry :2PP001: 2P* -51.073655256 Ry :2P 001: 2P -50.156253744 Ry :3S 001: 3S -6.039820504 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.860 0.000 0.000 550.860 :1S 002: 1S -860.281520076 Ry :2S 002: 2S -108.413574807 Ry :2PP002: 2P* -96.770172035 Ry :2P 002: 2P -94.082881798 Ry :3S 002: 3S -13.170336106 Ry :3PP002: 3P* -9.259284654 Ry :3P 002: 3P -8.890229556 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983049 0.000000 14883.114640 14889.097689 :RTO002: 2 39.161544 0.000000 34991.580370 35030.741913 :RTO003: 3 13.990085 0.000000 0.000000 13.990085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511548 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525403 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511114 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192205 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545855 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522296 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512044 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192732 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003276 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000890 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000493 :DIS : CHARGE DISTANCE ( 0.0003276 for atom 1 spin 1) 0.0001553 :BIG check (qbig,qrms,qtot) 0.109D-03 0.140D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000277 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000794 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.463D+01 :INFO : Number of Memory Steps 8 Skipping 373 :INFO : Reduction 1.0005 Expected 0.0617 Next 0.0639 All 1.0019 :INFO : Bounds 0.688D-01 0.200D+00 0.157D+01 0.688D-01 :DIRM : MEMORY 8/8 RESCALE 4.626 RED 1.000 PRED 0.062 NEXT 0.064 :INFO : DMIXM and Projections 0.688D-01 0.639D-01 :DIRP : |BROYD|= 0.124D-04 |PRATT|= 0.365D-04 ANGLE= 92.6 DEGREES :DIRB : |BROYD|= 0.265D-04 |PRATT|= 0.272D-03 ANGLE= 77.6 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545879 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512044 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192722 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.042 0.000 0.000 -151.042 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.042 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34255E+00 :EFG001: EFG = 0.45081 *10**21 V / m**2 V20 TOT/SRF= 0.39041 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22541 0.00000 0.00000 -0.22541 0.00000 0.00000 0.00000 -0.22541 0.00000 0.00000 -0.22541 0.00000 0.00000 0.00000 0.45081 0.00000 0.00000 0.45081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59902 *10**21 V / m**2 V20 TOT/SRF= -3.98287 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29951 0.00000 0.00000 2.29951 0.00000 0.00000 0.00000 2.29951 0.00000 0.00000 2.29951 0.00000 0.00000 0.00000 -4.59902 0.00000 0.00000 -4.59902 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.892 0.000 0.000 -701.892 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401264E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401264E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046478E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046478E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557223E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557223E-02 :DEN : DENSITY INTEGRALS = -5974.764246 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523122 -3.5523122 -3.5443323 -3.5443323 -3.5426592 :EIG00006: -3.5408495 -2.9731987 -2.9728311 -2.1773551 -2.1773025 :EIG00011: -2.1767636 -2.1766087 -2.1758964 -2.1758964 -2.1757646 :EIG00016: -2.1757646 -2.1747963 -2.1747588 -0.4962453 -0.3967142 :EIG00021: -0.0044187 0.0915989 0.1379244 0.1379244 0.1729754 :EIG00026: 0.2340687 0.2340687 0.2736553 0.2927392 0.3474963 :EIG00031: 0.3563034 0.3563034 0.3945416 0.4766717 0.5779175 :EIG00036: 0.5779175 0.6147282 0.7289500 0.7628456 0.8250425 :EIG00041: 0.8250425 0.8257940 0.9272170 1.0980661 1.1368508 :EIG00046: 1.1368508 1.1625333 1.2070659 1.2198538 1.2198538 :EIG00051: 1.3343315 1.3741258 1.5010547 1.5085625 1.5085625 :EIG00056: 1.6338629 1.6338629 1.6412361 1.7081350 1.7081350 :EIG00061: 1.7565472 1.7741969 1.8149947 1.9703936 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124232 0.178333 2.00000000 :BAN00025: 25 0.140301 0.206687 2.00000000 :BAN00026: 26 0.181363 0.244949 2.00000000 :BAN00027: 27 0.208305 0.250263 2.00000000 :BAN00028: 28 0.216052 0.296865 2.00000000 :BAN00029: 29 0.222536 0.315602 2.00000000 :BAN00030: 30 0.231436 0.347497 1.95329597 :BAN00031: 31 0.286559 0.366009 1.89439875 :BAN00032: 32 0.286617 0.370047 1.86356578 :BAN00033: 33 0.322210 0.460012 0.17741788 :BAN00034: 34 0.322970 0.484486 0.11132161 :BAN00035: 35 0.402983 0.577918 0.00000000 :BAN00036: 36 0.403017 0.578053 0.00000000 :BAN00037: 37 0.614728 0.793147 0.00000000 :BAN00038: 38 0.626973 0.816271 0.00000000 :BAN00039: 39 0.691215 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153345 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469461 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851826 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.627999 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521117186 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.445008475 Ry :2S 001: 2S -59.371694061 Ry :2PP001: 2P* -51.073655159 Ry :2P 001: 2P -50.156253640 Ry :3S 001: 3S -6.039819703 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.851 0.000 0.000 550.851 :1S 002: 1S -860.281519727 Ry :2S 002: 2S -108.413574475 Ry :2PP002: 2P* -96.770171702 Ry :2P 002: 2P -94.082881465 Ry :3S 002: 3S -13.170335732 Ry :3PP002: 3P* -9.259284278 Ry :3P 002: 3P -8.890229179 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983046 0.000000 14883.114725 14889.097771 :RTO002: 2 39.161540 0.000000 34991.580196 35030.741736 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511580 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525372 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511121 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192213 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545879 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512044 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192722 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003249 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000884 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000477 :DIS : CHARGE DISTANCE ( 0.0003249 for atom 1 spin 1) 0.0001536 :BIG check (qbig,qrms,qtot) 0.108D-03 0.139D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000277 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000789 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.473D+01 :INFO : Number of Memory Steps 8 Skipping 374 :INFO : Reduction 0.9964 Expected 0.0639 Next 0.0508 All 0.9935 :INFO : Bounds 0.692D-01 0.200D+00 0.197D+01 0.692D-01 :DIRM : MEMORY 8/8 RESCALE 4.733 RED 0.996 PRED 0.064 NEXT 0.051 :INFO : DMIXM and Projections 0.692D-01 0.508D-01 :DIRP : |BROYD|= 0.436D-04 |PRATT|= 0.375D-04 ANGLE= 46.7 DEGREES :DIRB : |BROYD|= 0.154D-03 |PRATT|= 0.272D-03 ANGLE= 57.7 DEGREES MSEC1 MIXING SCHEME WITH 0.069 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546033 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522290 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511991 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304606 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.041 0.000 0.000 -151.041 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.041 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34255E+00 :EFG001: EFG = 0.45026 *10**21 V / m**2 V20 TOT/SRF= 0.38994 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22513 0.00000 0.00000 -0.22513 0.00000 0.00000 0.00000 -0.22513 0.00000 0.00000 -0.22513 0.00000 0.00000 0.00000 0.45026 0.00000 0.00000 0.45026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59923 *10**21 V / m**2 V20 TOT/SRF= -3.98305 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29962 0.00000 0.00000 2.29962 0.00000 0.00000 0.00000 2.29962 0.00000 0.00000 2.29962 0.00000 0.00000 0.00000 -4.59923 0.00000 0.00000 -4.59923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.864 0.000 0.000 -701.864 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401229E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401229E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046542E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046542E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557154E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557154E-02 :DEN : DENSITY INTEGRALS = -5974.764355 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60355 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523092 -3.5523092 -3.5443293 -3.5443293 -3.5426564 :EIG00006: -3.5408467 -2.9732000 -2.9728324 -2.1773567 -2.1773042 :EIG00011: -2.1767653 -2.1766104 -2.1758980 -2.1758980 -2.1757662 :EIG00016: -2.1757662 -2.1747979 -2.1747604 -0.4962453 -0.3967144 :EIG00021: -0.0044182 0.0916002 0.1379258 0.1379258 0.1729777 :EIG00026: 0.2340696 0.2340696 0.2736569 0.2927410 0.3474988 :EIG00031: 0.3563051 0.3563051 0.3945444 0.4766720 0.5779184 :EIG00036: 0.5779184 0.6147283 0.7289511 0.7628462 0.8250432 :EIG00041: 0.8250432 0.8257941 0.9272175 1.0980667 1.1368513 :EIG00046: 1.1368513 1.1625335 1.2070658 1.2198540 1.2198540 :EIG00051: 1.3343321 1.3741260 1.5010552 1.5085632 1.5085632 :EIG00056: 1.6338635 1.6338635 1.6412365 1.7081359 1.7081359 :EIG00061: 1.7565476 1.7741970 1.8149959 1.9703941 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124233 0.178333 2.00000000 :BAN00025: 25 0.140302 0.206689 2.00000000 :BAN00026: 26 0.181364 0.244951 2.00000000 :BAN00027: 27 0.208306 0.250266 2.00000000 :BAN00028: 28 0.216054 0.296867 2.00000000 :BAN00029: 29 0.222537 0.315603 2.00000000 :BAN00030: 30 0.231436 0.347500 1.95329784 :BAN00031: 31 0.286562 0.366011 1.89439402 :BAN00032: 32 0.286619 0.370048 1.86356443 :BAN00033: 33 0.322212 0.460014 0.17742005 :BAN00034: 34 0.322973 0.484487 0.11132365 :BAN00035: 35 0.402985 0.577918 0.00000000 :BAN00036: 36 0.403019 0.578054 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626973 0.816271 0.00000000 :BAN00039: 39 0.691216 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153331 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469463 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851833 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628021 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619223 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129452 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521086976 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444999930 Ry :2S 001: 2S -59.371687435 Ry :2PP001: 2P* -51.073648252 Ry :2P 001: 2P -50.156246758 Ry :3S 001: 3S -6.039816688 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.844 0.000 0.000 550.844 :1S 002: 1S -860.281522400 Ry :2S 002: 2S -108.413576663 Ry :2PP002: 2P* -96.770173969 Ry :2P 002: 2P -94.082883722 Ry :3S 002: 3S -13.170337427 Ry :3PP002: 3P* -9.259285974 Ry :3P 002: 3P -8.890230868 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983045 0.000000 14883.114505 14889.097550 :RTO002: 2 39.161585 0.000000 34991.579860 35030.741445 :RTO003: 3 13.990096 0.000000 0.000000 13.990096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511703 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525227 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511192 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192225 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546033 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522290 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511991 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003101 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000766 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000447 :DIS : CHARGE DISTANCE ( 0.0003101 for atom 1 spin 1) 0.0001438 :BIG check (qbig,qrms,qtot) 0.103D-03 0.132D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000259 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000743 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 375 :INFO : Reduction 0.9390 Expected 0.0508 Next 0.0539 All 0.9423 :INFO : Bounds 0.734D-01 0.200D+00 0.185D+01 0.734D-01 :DIRM : MEMORY 8/8 RESCALE 4.846 RED 0.939 PRED 0.051 NEXT 0.054 :INFO : DMIXM and Projections 0.734D-01 0.539D-01 :DIRP : |BROYD|= 0.140D-04 |PRATT|= 0.382D-04 ANGLE= 31.5 DEGREES :DIRB : |BROYD|= 0.484D-04 |PRATT|= 0.272D-03 ANGLE= 50.1 DEGREES MSEC1 MIXING SCHEME WITH 0.073 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546032 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522295 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511985 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304603 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.020 0.000 0.000 -151.020 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.020 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.020000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34255E+00 :EFG001: EFG = 0.45029 *10**21 V / m**2 V20 TOT/SRF= 0.38996 -0.01031 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22514 0.00000 0.00000 -0.22514 0.00000 0.00000 0.00000 -0.22514 0.00000 0.00000 -0.22514 0.00000 0.00000 0.00000 0.45029 0.00000 0.00000 0.45029 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59930 *10**21 V / m**2 V20 TOT/SRF= -3.98311 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29965 0.00000 0.00000 2.29965 0.00000 0.00000 0.00000 2.29965 0.00000 0.00000 2.29965 0.00000 0.00000 0.00000 -4.59930 0.00000 0.00000 -4.59930 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.857 0.000 0.000 -701.857 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.340 0.000 0.000 -15.340 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401224E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401224E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046524E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046524E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557130E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557130E-02 :DEN : DENSITY INTEGRALS = -5974.764389 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5523080 -3.5523080 -3.5443281 -3.5443281 -3.5426558 :EIG00006: -3.5408461 -2.9731999 -2.9728323 -2.1773572 -2.1773046 :EIG00011: -2.1767657 -2.1766108 -2.1758984 -2.1758984 -2.1757666 :EIG00016: -2.1757666 -2.1747983 -2.1747608 -0.4962455 -0.3967145 :EIG00021: -0.0044181 0.0916007 0.1379261 0.1379261 0.1729787 :EIG00026: 0.2340698 0.2340698 0.2736573 0.2927414 0.3474999 :EIG00031: 0.3563056 0.3563056 0.3945456 0.4766721 0.5779186 :EIG00036: 0.5779186 0.6147282 0.7289513 0.7628462 0.8250434 :EIG00041: 0.8250434 0.8257939 0.9272175 1.0980668 1.1368513 :EIG00046: 1.1368513 1.1625336 1.2070658 1.2198540 1.2198540 :EIG00051: 1.3343321 1.3741258 1.5010553 1.5085633 1.5085633 :EIG00056: 1.6338636 1.6338636 1.6412364 1.7081360 1.7081360 :EIG00061: 1.7565476 1.7741968 1.8149963 1.9703942 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124233 0.178333 2.00000000 :BAN00025: 25 0.140302 0.206689 2.00000000 :BAN00026: 26 0.181364 0.244951 2.00000000 :BAN00027: 27 0.208307 0.250266 2.00000000 :BAN00028: 28 0.216055 0.296867 2.00000000 :BAN00029: 29 0.222538 0.315603 2.00000000 :BAN00030: 30 0.231437 0.347501 1.95329890 :BAN00031: 31 0.286562 0.366011 1.89439061 :BAN00032: 32 0.286620 0.370048 1.86356396 :BAN00033: 33 0.322213 0.460014 0.17742191 :BAN00034: 34 0.322974 0.484487 0.11132462 :BAN00035: 35 0.402986 0.577919 0.00000000 :BAN00036: 36 0.403020 0.578054 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626974 0.816271 0.00000000 :BAN00039: 39 0.691216 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84086 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153325 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3391 1.2490 1.2235 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1508 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.469309 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851835 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628020 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619223 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129452 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.521073285 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444998256 Ry :2S 001: 2S -59.371685751 Ry :2PP001: 2P* -51.073646559 Ry :2P 001: 2P -50.156245066 Ry :3S 001: 3S -6.039815610 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.840 0.000 0.000 550.840 :1S 002: 1S -860.281522933 Ry :2S 002: 2S -108.413577164 Ry :2PP002: 2P* -96.770174476 Ry :2P 002: 2P -94.082884228 Ry :3S 002: 3S -13.170337845 Ry :3PP002: 3P* -9.259286391 Ry :3P 002: 3P -8.890231283 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983045 0.000000 14883.114460 14889.097505 :RTO002: 2 39.161595 0.000000 34991.579865 35030.741460 :RTO003: 3 13.990096 0.000000 0.000000 13.990096 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511756 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511215 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192232 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546032 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522295 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511985 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003034 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0003034 for atom 1 spin 1) 0.0001405 :BIG check (qbig,qrms,qtot) 0.101D-03 0.129D-03 0.140D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000252 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000726 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.586D+01 :INFO : Number of Memory Steps 8 Skipping 376 :INFO : Reduction 0.9750 Expected 0.0539 Next 0.1821 All 0.9764 :INFO : Bounds 0.752D-01 0.200D+00 0.549D+00 0.752D-01 :DIRM : MEMORY 8/8 RESCALE 5.858 RED 0.975 PRED 0.054 NEXT 0.182 :INFO : DMIXM and Projections 0.752D-01 0.182D+00 :DIRP : |BROYD|= 0.663D-03 |PRATT|= 0.460D-04 ANGLE= 41.6 DEGREES :DIRB : |BROYD|= 0.180D-02 |PRATT|= 0.273D-03 ANGLE= 51.6 DEGREES MSEC1 MIXING SCHEME WITH 0.075 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545080 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522699 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512085 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192676 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304602 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.017 0.000 0.000 -151.017 partial forces :FOR003: 3.ATOM 15.340 0.000 0.000 -15.340 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 -151.017 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.340 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 -151.017000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.340000000 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 = 0.34255E+00 :EFG001: EFG = 0.45008 *10**21 V / m**2 V20 TOT/SRF= 0.38978 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22504 0.00000 0.00000 -0.22504 0.00000 0.00000 0.00000 -0.22504 0.00000 0.00000 -0.22504 0.00000 0.00000 0.00000 0.45008 0.00000 0.00000 0.45008 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60366 *10**21 V / m**2 V20 TOT/SRF= -3.98688 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30183 0.00000 0.00000 2.30183 0.00000 0.00000 0.00000 2.30183 0.00000 0.00000 2.30183 0.00000 0.00000 0.00000 -4.60366 0.00000 0.00000 -4.60366 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.358 0.000 0.000 -701.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.335 0.000 0.000 -15.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400667E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400667E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045536E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045536E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556389E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556389E-02 :DEN : DENSITY INTEGRALS = -5974.766706 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522592 -3.5522592 -3.5442789 -3.5442789 -3.5426166 :EIG00006: -3.5408069 -2.9732096 -2.9728419 -2.1773579 -2.1773054 :EIG00011: -2.1767664 -2.1766115 -2.1758982 -2.1758982 -2.1757664 :EIG00016: -2.1757664 -2.1747979 -2.1747604 -0.4962463 -0.3967158 :EIG00021: -0.0044146 0.0916189 0.1379459 0.1379459 0.1730159 :EIG00026: 0.2340821 0.2340821 0.2736805 0.2927686 0.3475418 :EIG00031: 0.3563283 0.3563283 0.3945936 0.4766746 0.5779311 :EIG00036: 0.5779311 0.6147259 0.7289628 0.7628522 0.8250450 :EIG00041: 0.8250450 0.8257901 0.9272170 1.0980632 1.1368476 :EIG00046: 1.1368476 1.1625390 1.2070661 1.2198531 1.2198531 :EIG00051: 1.3343327 1.3741217 1.5010534 1.5085661 1.5085661 :EIG00056: 1.6338604 1.6338604 1.6412340 1.7081405 1.7081405 :EIG00061: 1.7565489 1.7741916 1.8150060 1.9703923 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178337 2.00000000 :BAN00025: 25 0.140313 0.206709 2.00000000 :BAN00026: 26 0.181378 0.244967 2.00000000 :BAN00027: 27 0.208320 0.250302 2.00000000 :BAN00028: 28 0.216081 0.296898 2.00000000 :BAN00029: 29 0.222551 0.315624 2.00000000 :BAN00030: 30 0.231441 0.347543 1.95333392 :BAN00031: 31 0.286596 0.366032 1.89428865 :BAN00032: 32 0.286654 0.370068 1.86354180 :BAN00033: 33 0.322250 0.460031 0.17747180 :BAN00034: 34 0.323010 0.484498 0.11136382 :BAN00035: 35 0.403019 0.577931 0.00000000 :BAN00036: 36 0.403053 0.578067 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3391 1.2489 1.2234 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467336 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628151 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619264 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520081085 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445325037 = 26.121504069 sum_i Sigma_oo(i)*n(i)/2= 81.5896664747 *n/2= 81.598191196 :EORB -0.6840752703 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444942934 Ry :2S 001: 2S -59.371624097 Ry :2PP001: 2P* -51.073585396 Ry :2P 001: 2P -50.156183863 Ry :3S 001: 3S -6.039767880 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.472 0.000 0.000 550.472 :1S 002: 1S -860.281523285 Ry :2S 002: 2S -108.413578003 Ry :2PP002: 2P* -96.770175289 Ry :2P 002: 2P -94.082885051 Ry :3S 002: 3S -13.170337730 Ry :3PP002: 3P* -9.259286306 Ry :3P 002: 3P -8.890231189 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983021 0.000000 14883.112793 14889.095814 :RTO002: 2 39.161684 0.000000 34991.581548 35030.743233 :RTO003: 3 13.990148 0.000000 0.000000 13.990148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514378 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512031 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192641 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545080 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522699 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512085 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192676 :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 = 0.0000054 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000069 :DIS : CHARGE DISTANCE ( 0.0000271 for atom 1 spin 1) 0.0000131 :BIG check (qbig,qrms,qtot) 0.902D-05 0.116D-04 0.131D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88494 DISTAN 0.0000158 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000093 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.489D+01 :INFO : Number of Memory Steps 8 Skipping 377 :INFO : Reduction 0.4529 Expected 0.1821 Next 0.9846 All 0.1543 :INFO : Bounds 0.150D+00 0.200D+00 0.102D+00 0.102D+00 :DIRM : MEMORY 8/8 RESCALE 4.889 RED 0.453 PRED 0.182 NEXT 0.985 :INFO : DMIXM and Projections 0.102D+00 0.985D+00 :DIRP : |BROYD|= 0.394D-04 |PRATT|= 0.325D-04 ANGLE= 14.7 DEGREES :DIRB : |BROYD|= 0.833D-04 |PRATT|= 0.567D-04 ANGLE= 31.1 DEGREES MSEC1 MIXING SCHEME WITH 0.102 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545068 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522694 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512094 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.886 0.000 0.000 -150.886 partial forces :FOR003: 3.ATOM 15.335 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.886 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.886000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.335000000 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 = 0.34255E+00 :EFG001: EFG = 0.44967 *10**21 V / m**2 V20 TOT/SRF= 0.38943 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22484 0.00000 0.00000 -0.22484 0.00000 0.00000 0.00000 -0.22484 0.00000 0.00000 -0.22484 0.00000 0.00000 0.00000 0.44967 0.00000 0.00000 0.44967 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60299 *10**21 V / m**2 V20 TOT/SRF= -3.98630 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30149 0.00000 0.00000 2.30149 0.00000 0.00000 0.00000 2.30149 0.00000 0.00000 2.30149 0.00000 0.00000 0.00000 -4.60299 0.00000 0.00000 -4.60299 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.389 0.000 0.000 -701.389 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.335 0.000 0.000 -15.335 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400899E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400899E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045552E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045552E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556444E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556444E-02 :DEN : DENSITY INTEGRALS = -5974.766692 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522596 -3.5522596 -3.5442793 -3.5442793 -3.5426154 :EIG00006: -3.5408056 -2.9732084 -2.9728408 -2.1773576 -2.1773051 :EIG00011: -2.1767661 -2.1766112 -2.1758980 -2.1758980 -2.1757662 :EIG00016: -2.1757662 -2.1747977 -2.1747603 -0.4962461 -0.3967157 :EIG00021: -0.0044141 0.0916191 0.1379463 0.1379463 0.1730159 :EIG00026: 0.2340823 0.2340823 0.2736811 0.2927692 0.3475415 :EIG00031: 0.3563287 0.3563287 0.3945932 0.4766748 0.5779311 :EIG00036: 0.5779311 0.6147261 0.7289628 0.7628524 0.8250452 :EIG00041: 0.8250452 0.8257901 0.9272172 1.0980632 1.1368476 :EIG00046: 1.1368476 1.1625388 1.2070662 1.2198532 1.2198532 :EIG00051: 1.3343325 1.3741216 1.5010539 1.5085662 1.5085662 :EIG00056: 1.6338605 1.6338605 1.6412346 1.7081406 1.7081406 :EIG00061: 1.7565487 1.7741920 1.8150061 1.9703924 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140313 0.206710 2.00000000 :BAN00026: 26 0.181378 0.244967 2.00000000 :BAN00027: 27 0.208320 0.250302 2.00000000 :BAN00028: 28 0.216082 0.296899 2.00000000 :BAN00029: 29 0.222551 0.315624 2.00000000 :BAN00030: 30 0.231442 0.347542 1.95333301 :BAN00031: 31 0.286596 0.366032 1.89429271 :BAN00032: 32 0.286655 0.370069 1.86354123 :BAN00033: 33 0.322251 0.460031 0.17746967 :BAN00034: 34 0.323011 0.484498 0.11136337 :BAN00035: 35 0.403019 0.577931 0.00000000 :BAN00036: 36 0.403053 0.578067 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152833 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3391 1.2500 1.2231 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.499319 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852002 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.623156 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619317 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129470 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519705168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444946925 Ry :2S 001: 2S -59.371626054 Ry :2PP001: 2P* -51.073587625 Ry :2P 001: 2P -50.156186069 Ry :3S 001: 3S -6.039767726 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.493 0.000 0.000 550.493 :1S 002: 1S -860.281522402 Ry :2S 002: 2S -108.413577398 Ry :2PP002: 2P* -96.770174639 Ry :2P 002: 2P -94.082884406 Ry :3S 002: 3S -13.170337498 Ry :3PP002: 3P* -9.259286069 Ry :3P 002: 3P -8.890230955 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983322 0.000000 14883.113011 14889.096332 :RTO002: 2 39.162022 0.000000 34991.581451 35030.743474 :RTO003: 3 13.990155 0.000000 0.000000 13.990155 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516381 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520247 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193169 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545068 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522694 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512094 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192678 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001690 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000739 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000440 :DIS : CHARGE DISTANCE ( 0.0001690 for atom 1 spin 1) 0.0000956 :BIG check (qbig,qrms,qtot) 0.563D-04 0.774D-04 0.956D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88494 DISTAN 0.0000440 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000715 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.474D+01 :INFO : Number of Memory Steps 8 Skipping 378 :INFO : Reduction 5.7972 Expected 0.9846 Next 0.1313 All 6.5657 :INFO : Bounds 0.508D-01 0.200D+00 0.762D+00 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.744 RED 5.797 PRED 0.985 NEXT 0.131 :INFO : DMIXM and Projections 0.508D-01 0.131D+00 :DIRP : |BROYD|= 0.380D-04 |PRATT|= 0.439D-04 ANGLE= 58.0 DEGREES :DIRB : |BROYD|= 0.146D-03 |PRATT|= 0.184D-03 ANGLE= 34.6 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545114 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522671 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512090 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.896 0.000 0.000 -150.896 partial forces :FOR003: 3.ATOM 15.335 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.896 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.335 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.896000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.335000000 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 = 0.34255E+00 :EFG001: EFG = 0.45010 *10**21 V / m**2 V20 TOT/SRF= 0.38980 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22505 0.00000 0.00000 -0.22505 0.00000 0.00000 0.00000 -0.22505 0.00000 0.00000 -0.22505 0.00000 0.00000 0.00000 0.45010 0.00000 0.00000 0.45010 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60302 *10**21 V / m**2 V20 TOT/SRF= -3.98633 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30151 0.00000 0.00000 2.30151 0.00000 0.00000 0.00000 2.30151 0.00000 0.00000 2.30151 0.00000 0.00000 0.00000 -4.60302 0.00000 0.00000 -4.60302 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.423 0.000 0.000 -701.423 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400818E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400818E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045605E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045605E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556475E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556475E-02 :DEN : DENSITY INTEGRALS = -5974.766545 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522626 -3.5522626 -3.5442823 -3.5442823 -3.5426188 :EIG00006: -3.5408091 -2.9732078 -2.9728401 -2.1773577 -2.1773051 :EIG00011: -2.1767662 -2.1766113 -2.1758981 -2.1758981 -2.1757663 :EIG00016: -2.1757663 -2.1747978 -2.1747603 -0.4962463 -0.3967158 :EIG00021: -0.0044146 0.0916177 0.1379446 0.1379446 0.1730133 :EIG00026: 0.2340812 0.2340812 0.2736792 0.2927670 0.3475389 :EIG00031: 0.3563269 0.3563269 0.3945902 0.4766746 0.5779303 :EIG00036: 0.5779303 0.6147261 0.7289620 0.7628519 0.8250450 :EIG00041: 0.8250450 0.8257903 0.9272171 1.0980636 1.1368478 :EIG00046: 1.1368478 1.1625387 1.2070663 1.2198532 1.2198532 :EIG00051: 1.3343325 1.3741218 1.5010537 1.5085660 1.5085660 :EIG00056: 1.6338606 1.6338606 1.6412342 1.7081401 1.7081401 :EIG00061: 1.7565488 1.7741920 1.8150054 1.9703926 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178336 2.00000000 :BAN00025: 25 0.140312 0.206708 2.00000000 :BAN00026: 26 0.181377 0.244966 2.00000000 :BAN00027: 27 0.208319 0.250300 2.00000000 :BAN00028: 28 0.216080 0.296896 2.00000000 :BAN00029: 29 0.222550 0.315622 2.00000000 :BAN00030: 30 0.231441 0.347540 1.95333124 :BAN00031: 31 0.286594 0.366031 1.89429668 :BAN00032: 32 0.286652 0.370067 1.86354340 :BAN00033: 33 0.322248 0.460030 0.17746767 :BAN00034: 34 0.323008 0.484497 0.11136101 :BAN00035: 35 0.403017 0.577930 0.00000000 :BAN00036: 36 0.403051 0.578066 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816275 0.00000000 :BAN00039: 39 0.691223 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3391 1.2500 1.2231 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.499106 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.623157 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129469 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519780114 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444948838 Ry :2S 001: 2S -59.371629156 Ry :2PP001: 2P* -51.073590585 Ry :2P 001: 2P -50.156189041 Ry :3S 001: 3S -6.039770980 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.513 0.000 0.000 550.513 :1S 002: 1S -860.281522804 Ry :2S 002: 2S -108.413577653 Ry :2PP002: 2P* -96.770174917 Ry :2P 002: 2P -94.082884680 Ry :3S 002: 3S -13.170337561 Ry :3PP002: 3P* -9.259286131 Ry :3P 002: 3P -8.890231015 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983328 0.000000 14883.113039 14889.096368 :RTO002: 2 39.162017 0.000000 34991.581415 35030.743431 :RTO003: 3 13.990151 0.000000 0.000000 13.990151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520435 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512826 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193136 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545114 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522671 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512090 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001536 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000684 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000406 :DIS : CHARGE DISTANCE ( 0.0001536 for atom 1 spin 1) 0.0000875 :BIG check (qbig,qrms,qtot) 0.512D-04 0.706D-04 0.875D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000426 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000674 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 379 :INFO : Reduction 0.9567 Expected 0.1313 Next 0.0901 All 0.9445 :INFO : Bounds 0.538D-01 0.200D+00 0.111D+01 0.538D-01 :DIRM : MEMORY 8/8 RESCALE 4.610 RED 0.957 PRED 0.131 NEXT 0.090 :INFO : DMIXM and Projections 0.538D-01 0.901D-01 :DIRP : |BROYD|= 0.225D-03 |PRATT|= 0.438D-04 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.671D-03 |PRATT|= 0.184D-03 ANGLE= 137.5 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545163 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522683 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512083 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192653 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304834 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.910 0.000 0.000 -150.910 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -150.910 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -150.910000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34255E+00 :EFG001: EFG = 0.44552 *10**21 V / m**2 V20 TOT/SRF= 0.38583 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22276 0.00000 0.00000 -0.22276 0.00000 0.00000 0.00000 -0.22276 0.00000 0.00000 -0.22276 0.00000 0.00000 0.00000 0.44552 0.00000 0.00000 0.44552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60032 *10**21 V / m**2 V20 TOT/SRF= -3.98399 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30016 0.00000 0.00000 2.30016 0.00000 0.00000 0.00000 2.30016 0.00000 0.00000 2.30016 0.00000 0.00000 0.00000 -4.60032 0.00000 0.00000 -4.60032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.358 0.000 0.000 -701.358 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.346 0.000 0.000 -15.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401969E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401969E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045602E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045602E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556568E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556568E-02 :DEN : DENSITY INTEGRALS = -5974.766735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522600 -3.5522600 -3.5442798 -3.5442798 -3.5426049 :EIG00006: -3.5407952 -2.9732093 -2.9728417 -2.1773568 -2.1773042 :EIG00011: -2.1767652 -2.1766103 -2.1758974 -2.1758974 -2.1757656 :EIG00016: -2.1757656 -2.1747974 -2.1747599 -0.4962440 -0.3967149 :EIG00021: -0.0044115 0.0916216 0.1379505 0.1379505 0.1730182 :EIG00026: 0.2340852 0.2340852 0.2736857 0.2927751 0.3475407 :EIG00031: 0.3563330 0.3563330 0.3945930 0.4766747 0.5779322 :EIG00036: 0.5779322 0.6147268 0.7289637 0.7628535 0.8250463 :EIG00041: 0.8250463 0.8257903 0.9272182 1.0980611 1.1368478 :EIG00046: 1.1368478 1.1625365 1.2070648 1.2198531 1.2198531 :EIG00051: 1.3343313 1.3741223 1.5010557 1.5085667 1.5085667 :EIG00056: 1.6338610 1.6338610 1.6412398 1.7081424 1.7081424 :EIG00061: 1.7565471 1.7741946 1.8150066 1.9703910 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178337 2.00000000 :BAN00025: 25 0.140315 0.206713 2.00000000 :BAN00026: 26 0.181380 0.244971 2.00000000 :BAN00027: 27 0.208321 0.250306 2.00000000 :BAN00028: 28 0.216087 0.296905 2.00000000 :BAN00029: 29 0.222555 0.315629 2.00000000 :BAN00030: 30 0.231445 0.347541 1.95332853 :BAN00031: 31 0.286601 0.366037 1.89431832 :BAN00032: 32 0.286659 0.370073 1.86353358 :BAN00033: 33 0.322256 0.460033 0.17745695 :BAN00034: 34 0.323017 0.484499 0.11136262 :BAN00035: 35 0.403022 0.577932 0.00000000 :BAN00036: 36 0.403056 0.578068 0.00000000 :BAN00037: 37 0.614727 0.793147 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152804 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3391 1.2500 1.2231 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.502776 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852012 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.623089 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519577250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960566 Ry :2S 001: 2S -59.371632373 Ry :2PP001: 2P* -51.073594964 Ry :2P 001: 2P -50.156193316 Ry :3S 001: 3S -6.039764802 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.509 0.000 0.000 550.509 :1S 002: 1S -860.281518384 Ry :2S 002: 2S -108.413574439 Ry :2PP002: 2P* -96.770171489 Ry :2P 002: 2P -94.082881280 Ry :3S 002: 3S -13.170336790 Ry :3PP002: 3P* -9.259285358 Ry :3P 002: 3P -8.890230277 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983274 0.000000 14883.113639 14889.096913 :RTO002: 2 39.162024 0.000000 34991.580892 35030.742916 :RTO003: 3 13.990156 0.000000 0.000000 13.990156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516599 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519963 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193243 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545163 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522683 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512083 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192653 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001885 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000839 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000529 :DIS : CHARGE DISTANCE ( 0.0001885 for atom 1 spin 1) 0.0001084 :BIG check (qbig,qrms,qtot) 0.628D-04 0.870D-04 0.108D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000454 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000827 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.452D+01 :INFO : Number of Memory Steps 8 Skipping 380 :INFO : Reduction 1.1491 Expected 0.0901 Next 0.0760 All 1.2192 :INFO : Bounds 0.441D-01 0.200D+00 0.132D+01 0.441D-01 :DIRM : MEMORY 8/8 RESCALE 4.523 RED 1.149 PRED 0.090 NEXT 0.076 :INFO : DMIXM and Projections 0.441D-01 0.760D-01 :DIRP : |BROYD|= 0.256D-04 |PRATT|= 0.375D-04 ANGLE= 141.7 DEGREES :DIRB : |BROYD|= 0.103D-03 |PRATT|= 0.184D-03 ANGLE= 148.5 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545185 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522687 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512074 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192646 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304824 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.849 0.000 0.000 -150.849 partial forces :FOR003: 3.ATOM 15.346 0.000 0.000 -15.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.849 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.849000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.346000000 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 = 0.34255E+00 :EFG001: EFG = 0.44497 *10**21 V / m**2 V20 TOT/SRF= 0.38535 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22248 0.00000 0.00000 -0.22248 0.00000 0.00000 0.00000 -0.22248 0.00000 0.00000 -0.22248 0.00000 0.00000 0.00000 0.44497 0.00000 0.00000 0.44497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60040 *10**21 V / m**2 V20 TOT/SRF= -3.98406 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30020 0.00000 0.00000 2.30020 0.00000 0.00000 0.00000 2.30020 0.00000 0.00000 2.30020 0.00000 0.00000 0.00000 -4.60040 0.00000 0.00000 -4.60040 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.341 0.000 0.000 -701.341 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.347 0.000 0.000 -15.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401997E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401997E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045595E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045595E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556543E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556543E-02 :DEN : DENSITY INTEGRALS = -5974.766765 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522597 -3.5522597 -3.5442795 -3.5442795 -3.5426033 :EIG00006: -3.5407936 -2.9732102 -2.9728426 -2.1773570 -2.1773045 :EIG00011: -2.1767654 -2.1766105 -2.1758976 -2.1758976 -2.1757658 :EIG00016: -2.1757658 -2.1747976 -2.1747601 -0.4962439 -0.3967149 :EIG00021: -0.0044114 0.0916217 0.1379512 0.1379512 0.1730186 :EIG00026: 0.2340856 0.2340856 0.2736864 0.2927760 0.3475408 :EIG00031: 0.3563337 0.3563337 0.3945933 0.4766747 0.5779326 :EIG00036: 0.5779326 0.6147268 0.7289638 0.7628537 0.8250463 :EIG00041: 0.8250463 0.8257904 0.9272182 1.0980609 1.1368478 :EIG00046: 1.1368478 1.1625364 1.2070646 1.2198530 1.2198530 :EIG00051: 1.3343314 1.3741224 1.5010557 1.5085667 1.5085667 :EIG00056: 1.6338610 1.6338610 1.6412400 1.7081427 1.7081427 :EIG00061: 1.7565471 1.7741947 1.8150068 1.9703909 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178337 2.00000000 :BAN00025: 25 0.140316 0.206713 2.00000000 :BAN00026: 26 0.181381 0.244971 2.00000000 :BAN00027: 27 0.208321 0.250306 2.00000000 :BAN00028: 28 0.216087 0.296906 2.00000000 :BAN00029: 29 0.222555 0.315629 2.00000000 :BAN00030: 30 0.231445 0.347542 1.95332818 :BAN00031: 31 0.286602 0.366037 1.89432129 :BAN00032: 32 0.286660 0.370074 1.86353263 :BAN00033: 33 0.322257 0.460033 0.17745505 :BAN00034: 34 0.323018 0.484499 0.11136286 :BAN00035: 35 0.403023 0.577933 0.00000000 :BAN00036: 36 0.403057 0.578068 0.00000000 :BAN00037: 37 0.614727 0.793147 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152799 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3391 1.2500 1.2232 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.503181 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852014 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.623109 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519565071 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959166 Ry :2S 001: 2S -59.371631223 Ry :2PP001: 2P* -51.073593780 Ry :2P 001: 2P -50.156192136 Ry :3S 001: 3S -6.039764020 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.503 0.000 0.000 550.503 :1S 002: 1S -860.281518703 Ry :2S 002: 2S -108.413574678 Ry :2PP002: 2P* -96.770171741 Ry :2P 002: 2P -94.082881530 Ry :3S 002: 3S -13.170336997 Ry :3PP002: 3P* -9.259285567 Ry :3P 002: 3P -8.890230486 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983271 0.000000 14883.113565 14889.096836 :RTO002: 2 39.162032 0.000000 34991.580859 35030.742890 :RTO003: 3 13.990161 0.000000 0.000000 13.990161 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516645 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519913 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513009 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545185 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522687 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512074 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192646 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001923 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000867 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000543 :DIS : CHARGE DISTANCE ( 0.0001923 for atom 1 spin 1) 0.0001111 :BIG check (qbig,qrms,qtot) 0.641D-04 0.889D-04 0.111D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000466 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000851 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 381 :INFO : Reduction 1.0279 Expected 0.0760 Next 0.0672 All 1.0286 :INFO : Bounds 0.429D-01 0.200D+00 0.149D+01 0.429D-01 :DIRM : MEMORY 8/8 RESCALE 4.439 RED 1.028 PRED 0.076 NEXT 0.067 :INFO : DMIXM and Projections 0.429D-01 0.672D-01 :DIRP : |BROYD|= 0.721D-04 |PRATT|= 0.368D-04 ANGLE= 33.5 DEGREES :DIRB : |BROYD|= 0.304D-03 |PRATT|= 0.184D-03 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545168 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522665 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512089 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192661 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304823 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.838 0.000 0.000 -150.838 partial forces :FOR003: 3.ATOM 15.347 0.000 0.000 -15.347 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 -150.838 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.347 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 -150.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.347000000 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 = 0.34255E+00 :EFG001: EFG = 0.44664 *10**21 V / m**2 V20 TOT/SRF= 0.38680 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22332 0.00000 0.00000 -0.22332 0.00000 0.00000 0.00000 -0.22332 0.00000 0.00000 -0.22332 0.00000 0.00000 0.00000 0.44664 0.00000 0.00000 0.44664 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60015 *10**21 V / m**2 V20 TOT/SRF= -3.98384 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30007 0.00000 0.00000 2.30007 0.00000 0.00000 0.00000 2.30007 0.00000 0.00000 2.30007 0.00000 0.00000 0.00000 -4.60015 0.00000 0.00000 -4.60015 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.393 0.000 0.000 -701.393 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.343 0.000 0.000 -15.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401907E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401907E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045640E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045640E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556612E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556612E-02 :DEN : DENSITY INTEGRALS = -5974.766686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522602 -3.5522602 -3.5442800 -3.5442800 -3.5426083 :EIG00006: -3.5407985 -2.9732076 -2.9728400 -2.1773567 -2.1773041 :EIG00011: -2.1767651 -2.1766102 -2.1758973 -2.1758973 -2.1757655 :EIG00016: -2.1757655 -2.1747972 -2.1747598 -0.4962442 -0.3967149 :EIG00021: -0.0044116 0.0916216 0.1379493 0.1379493 0.1730180 :EIG00026: 0.2340844 0.2340844 0.2736842 0.2927732 0.3475410 :EIG00031: 0.3563317 0.3563317 0.3945928 0.4766750 0.5779317 :EIG00036: 0.5779317 0.6147269 0.7289639 0.7628531 0.8250465 :EIG00041: 0.8250465 0.8257901 0.9272183 1.0980618 1.1368479 :EIG00046: 1.1368479 1.1625368 1.2070653 1.2198533 1.2198533 :EIG00051: 1.3343315 1.3741221 1.5010561 1.5085668 1.5085668 :EIG00056: 1.6338612 1.6338612 1.6412394 1.7081422 1.7081422 :EIG00061: 1.7565471 1.7741943 1.8150066 1.9703916 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178337 2.00000000 :BAN00025: 25 0.140315 0.206712 2.00000000 :BAN00026: 26 0.181380 0.244970 2.00000000 :BAN00027: 27 0.208321 0.250305 2.00000000 :BAN00028: 28 0.216086 0.296903 2.00000000 :BAN00029: 29 0.222555 0.315627 2.00000000 :BAN00030: 30 0.231445 0.347542 1.95332979 :BAN00031: 31 0.286600 0.366035 1.89431018 :BAN00032: 32 0.286658 0.370072 1.86353560 :BAN00033: 33 0.322255 0.460032 0.17746205 :BAN00034: 34 0.323015 0.484499 0.11136239 :BAN00035: 35 0.403021 0.577932 0.00000000 :BAN00036: 36 0.403055 0.578067 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152814 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3391 1.2500 1.2231 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.501778 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852009 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.623053 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129468 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519600988 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444961928 Ry :2S 001: 2S -59.371633590 Ry :2PP001: 2P* -51.073596194 Ry :2P 001: 2P -50.156194546 Ry :3S 001: 3S -6.039766047 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.525 0.000 0.000 550.525 :1S 002: 1S -860.281518274 Ry :2S 002: 2S -108.413574387 Ry :2PP002: 2P* -96.770171430 Ry :2P 002: 2P -94.082881221 Ry :3S 002: 3S -13.170336702 Ry :3PP002: 3P* -9.259285265 Ry :3P 002: 3P -8.890230181 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983282 0.000000 14883.113764 14889.097046 :RTO002: 2 39.162018 0.000000 34991.580834 35030.742852 :RTO003: 3 13.990147 0.000000 0.000000 13.990147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516509 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520058 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193224 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545168 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522665 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512089 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192661 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001807 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000801 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000504 :DIS : CHARGE DISTANCE ( 0.0001807 for atom 1 spin 1) 0.0001037 :BIG check (qbig,qrms,qtot) 0.602D-04 0.833D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000429 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000780 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 382 :INFO : Reduction 0.9184 Expected 0.0672 Next 0.0692 All 0.9164 :INFO : Bounds 0.468D-01 0.200D+00 0.145D+01 0.468D-01 :DIRM : MEMORY 8/8 RESCALE 4.359 RED 0.918 PRED 0.067 NEXT 0.069 :INFO : DMIXM and Projections 0.468D-01 0.692D-01 :DIRP : |BROYD|= 0.562D-04 |PRATT|= 0.363D-04 ANGLE= 23.4 DEGREES :DIRB : |BROYD|= 0.240D-03 |PRATT|= 0.183D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.047 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512062 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304826 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.868 0.000 0.000 -150.868 partial forces :FOR003: 3.ATOM 15.343 0.000 0.000 -15.343 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 -150.868 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.343 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 -150.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.343000000 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 = 0.34255E+00 :EFG001: EFG = 0.44780 *10**21 V / m**2 V20 TOT/SRF= 0.38781 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22390 0.00000 0.00000 -0.22390 0.00000 0.00000 0.00000 -0.22390 0.00000 0.00000 -0.22390 0.00000 0.00000 0.00000 0.44780 0.00000 0.00000 0.44780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59969 *10**21 V / m**2 V20 TOT/SRF= -3.98345 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29984 0.00000 0.00000 2.29984 0.00000 0.00000 0.00000 2.29984 0.00000 0.00000 2.29984 0.00000 0.00000 0.00000 -4.59969 0.00000 0.00000 -4.59969 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.448 0.000 0.000 -701.448 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.339 0.000 0.000 -15.339 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401890E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401890E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556662E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556662E-02 :DEN : DENSITY INTEGRALS = -5974.766608 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522605 -3.5522605 -3.5442803 -3.5442803 -3.5426131 :EIG00006: -3.5408033 -2.9732055 -2.9728378 -2.1773572 -2.1773047 :EIG00011: -2.1767656 -2.1766107 -2.1758978 -2.1758978 -2.1757660 :EIG00016: -2.1757660 -2.1747978 -2.1747603 -0.4962443 -0.3967149 :EIG00021: -0.0044112 0.0916219 0.1379475 0.1379475 0.1730177 :EIG00026: 0.2340833 0.2340833 0.2736820 0.2927702 0.3475414 :EIG00031: 0.3563301 0.3563301 0.3945927 0.4766756 0.5779310 :EIG00036: 0.5779310 0.6147273 0.7289643 0.7628527 0.8250474 :EIG00041: 0.8250474 0.8257898 0.9272189 1.0980636 1.1368486 :EIG00046: 1.1368486 1.1625371 1.2070662 1.2198538 1.2198538 :EIG00051: 1.3343321 1.3741222 1.5010574 1.5085676 1.5085676 :EIG00056: 1.6338621 1.6338621 1.6412391 1.7081423 1.7081423 :EIG00061: 1.7565473 1.7741939 1.8150073 1.9703932 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178337 2.00000000 :BAN00025: 25 0.140314 0.206711 2.00000000 :BAN00026: 26 0.181379 0.244968 2.00000000 :BAN00027: 27 0.208321 0.250304 2.00000000 :BAN00028: 28 0.216084 0.296900 2.00000000 :BAN00029: 29 0.222555 0.315625 2.00000000 :BAN00030: 30 0.231445 0.347542 1.95333155 :BAN00031: 31 0.286598 0.366034 1.89429903 :BAN00032: 32 0.286657 0.370070 1.86353854 :BAN00033: 33 0.322252 0.460032 0.17746921 :BAN00034: 34 0.323012 0.484499 0.11136167 :BAN00035: 35 0.403020 0.577931 0.00000000 :BAN00036: 36 0.403054 0.578067 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816276 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152830 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1454 4.3358 0.0000 1.3391 1.2500 1.2231 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.500343 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.622997 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619318 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129467 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519647750 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444961594 Ry :2S 001: 2S -59.371633910 Ry :2PP001: 2P* -51.073596411 Ry :2P 001: 2P -50.156194772 Ry :3S 001: 3S -6.039767840 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.560 0.000 0.000 550.560 :1S 002: 1S -860.281519179 Ry :2S 002: 2S -108.413575135 Ry :2PP002: 2P* -96.770172203 Ry :2P 002: 2P -94.082881990 Ry :3S 002: 3S -13.170337286 Ry :3PP002: 3P* -9.259285843 Ry :3P 002: 3P -8.890230755 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983294 0.000000 14883.113900 14889.097194 :RTO002: 2 39.162034 0.000000 34991.580370 35030.742405 :RTO003: 3 13.990137 0.000000 0.000000 13.990137 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516344 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520218 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193184 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512062 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192660 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000788 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000470 :DIS : CHARGE DISTANCE ( 0.0001657 for atom 1 spin 1) 0.0000972 :BIG check (qbig,qrms,qtot) 0.552D-04 0.773D-04 0.972D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88497 DISTAN 0.0000396 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000719 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 383 :INFO : Reduction 0.9220 Expected 0.0692 Next 0.0722 All 0.9217 :INFO : Bounds 0.508D-01 0.200D+00 0.138D+01 0.508D-01 :DIRM : MEMORY 8/8 RESCALE 4.283 RED 0.922 PRED 0.069 NEXT 0.072 :INFO : DMIXM and Projections 0.508D-01 0.722D-01 :DIRP : |BROYD|= 0.676D-04 |PRATT|= 0.357D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.292D-03 |PRATT|= 0.183D-03 ANGLE= 30.1 DEGREES MSEC1 MIXING SCHEME WITH 0.051 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545551 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522538 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192657 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304830 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.888 0.000 0.000 -150.888 partial forces :FOR003: 3.ATOM 15.339 0.000 0.000 -15.339 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 -150.888 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.339 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 -150.888000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.339000000 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 = 0.34255E+00 :EFG001: EFG = 0.44923 *10**21 V / m**2 V20 TOT/SRF= 0.38905 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22462 0.00000 0.00000 -0.22462 0.00000 0.00000 0.00000 -0.22462 0.00000 0.00000 -0.22462 0.00000 0.00000 0.00000 0.44923 0.00000 0.00000 0.44923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59910 *10**21 V / m**2 V20 TOT/SRF= -3.98294 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29955 0.00000 0.00000 2.29955 0.00000 0.00000 0.00000 2.29955 0.00000 0.00000 2.29955 0.00000 0.00000 0.00000 -4.59910 0.00000 0.00000 -4.59910 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.519 0.000 0.000 -701.519 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401868E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401868E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045976E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045976E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556713E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556713E-02 :DEN : DENSITY INTEGRALS = -5974.766535 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522609 -3.5522609 -3.5442807 -3.5442807 -3.5426194 :EIG00006: -3.5408096 -2.9732030 -2.9728353 -2.1773576 -2.1773050 :EIG00011: -2.1767660 -2.1766111 -2.1758982 -2.1758982 -2.1757664 :EIG00016: -2.1757664 -2.1747982 -2.1747607 -0.4962445 -0.3967149 :EIG00021: -0.0044106 0.0916222 0.1379450 0.1379450 0.1730172 :EIG00026: 0.2340819 0.2340819 0.2736792 0.2927662 0.3475419 :EIG00031: 0.3563279 0.3563279 0.3945926 0.4766765 0.5779302 :EIG00036: 0.5779302 0.6147278 0.7289649 0.7628521 0.8250487 :EIG00041: 0.8250487 0.8257895 0.9272197 1.0980662 1.1368495 :EIG00046: 1.1368495 1.1625376 1.2070674 1.2198547 1.2198547 :EIG00051: 1.3343331 1.3741222 1.5010590 1.5085688 1.5085688 :EIG00056: 1.6338635 1.6338635 1.6412385 1.7081425 1.7081425 :EIG00061: 1.7565477 1.7741934 1.8150082 1.9703953 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178337 2.00000000 :BAN00025: 25 0.140313 0.206709 2.00000000 :BAN00026: 26 0.181379 0.244966 2.00000000 :BAN00027: 27 0.208320 0.250302 2.00000000 :BAN00028: 28 0.216081 0.296896 2.00000000 :BAN00029: 29 0.222554 0.315623 2.00000000 :BAN00030: 30 0.231445 0.347543 1.95333388 :BAN00031: 31 0.286596 0.366032 1.89428451 :BAN00032: 32 0.286655 0.370068 1.86354248 :BAN00033: 33 0.322248 0.460031 0.17747841 :BAN00034: 34 0.323008 0.484500 0.11136071 :BAN00035: 35 0.403018 0.577930 0.00000000 :BAN00036: 36 0.403052 0.578066 0.00000000 :BAN00037: 37 0.614728 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816277 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152851 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3391 1.2499 1.2231 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.498448 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852000 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.622936 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619313 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129466 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519703742 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960539 Ry :2S 001: 2S -59.371633839 Ry :2PP001: 2P* -51.073596184 Ry :2P 001: 2P -50.156194560 Ry :3S 001: 3S -6.039770106 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.606 0.000 0.000 550.606 :1S 002: 1S -860.281520000 Ry :2S 002: 2S -108.413575749 Ry :2PP002: 2P* -96.770172852 Ry :2P 002: 2P -94.082882634 Ry :3S 002: 3S -13.170337724 Ry :3PP002: 3P* -9.259286276 Ry :3P 002: 3P -8.890231184 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983313 0.000000 14883.114034 14889.097348 :RTO002: 2 39.162053 0.000000 34991.579755 35030.741809 :RTO003: 3 13.990126 0.000000 0.000000 13.990126 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516128 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520433 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512869 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193130 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545551 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522538 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192657 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001457 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000767 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000427 :DIS : CHARGE DISTANCE ( 0.0001457 for atom 1 spin 1) 0.0000884 :BIG check (qbig,qrms,qtot) 0.486D-04 0.695D-04 0.884D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000643 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.421D+01 :INFO : Number of Memory Steps 8 Skipping 384 :INFO : Reduction 0.8950 Expected 0.0722 Next 0.0770 All 0.8946 :INFO : Bounds 0.567D-01 0.200D+00 0.130D+01 0.567D-01 :DIRM : MEMORY 8/8 RESCALE 4.210 RED 0.895 PRED 0.072 NEXT 0.077 :INFO : DMIXM and Projections 0.567D-01 0.770D-01 :DIRP : |BROYD|= 0.379D-04 |PRATT|= 0.351D-04 ANGLE= 17.8 DEGREES :DIRB : |BROYD|= 0.172D-03 |PRATT|= 0.183D-03 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522499 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192659 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304835 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.913 0.000 0.000 -150.913 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -150.913 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -150.913000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34255E+00 :EFG001: EFG = 0.45016 *10**21 V / m**2 V20 TOT/SRF= 0.38985 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22508 0.00000 0.00000 -0.22508 0.00000 0.00000 0.00000 -0.22508 0.00000 0.00000 -0.22508 0.00000 0.00000 0.00000 0.45016 0.00000 0.00000 0.45016 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59877 *10**21 V / m**2 V20 TOT/SRF= -3.98265 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29938 0.00000 0.00000 2.29938 0.00000 0.00000 0.00000 2.29938 0.00000 0.00000 2.29938 0.00000 0.00000 0.00000 -4.59877 0.00000 0.00000 -4.59877 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.563 0.000 0.000 -701.563 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.331 0.000 0.000 -15.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046087E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046087E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556734E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556734E-02 :DEN : DENSITY INTEGRALS = -5974.766533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37071 -0.60352 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522612 -3.5522612 -3.5442810 -3.5442810 -3.5426234 :EIG00006: -3.5408137 -2.9732017 -2.9728341 -2.1773569 -2.1773044 :EIG00011: -2.1767653 -2.1766104 -2.1758976 -2.1758976 -2.1757658 :EIG00016: -2.1757658 -2.1747976 -2.1747601 -0.4962446 -0.3967148 :EIG00021: -0.0044105 0.0916221 0.1379434 0.1379434 0.1730167 :EIG00026: 0.2340810 0.2340810 0.2736773 0.2927636 0.3475420 :EIG00031: 0.3563264 0.3563264 0.3945923 0.4766770 0.5779298 :EIG00036: 0.5779298 0.6147280 0.7289650 0.7628516 0.8250492 :EIG00041: 0.8250492 0.8257892 0.9272201 1.0980676 1.1368499 :EIG00046: 1.1368499 1.1625379 1.2070681 1.2198551 1.2198551 :EIG00051: 1.3343336 1.3741222 1.5010597 1.5085694 1.5085694 :EIG00056: 1.6338641 1.6338641 1.6412377 1.7081422 1.7081422 :EIG00061: 1.7565479 1.7741928 1.8150085 1.9703965 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178337 2.00000000 :BAN00025: 25 0.140312 0.206708 2.00000000 :BAN00026: 26 0.181378 0.244965 2.00000000 :BAN00027: 27 0.208320 0.250301 2.00000000 :BAN00028: 28 0.216080 0.296894 2.00000000 :BAN00029: 29 0.222554 0.315621 2.00000000 :BAN00030: 30 0.231445 0.347543 1.95333521 :BAN00031: 31 0.286594 0.366030 1.89427587 :BAN00032: 32 0.286653 0.370067 1.86354519 :BAN00033: 33 0.322246 0.460031 0.17748364 :BAN00034: 34 0.323006 0.484500 0.11136008 :BAN00035: 35 0.403016 0.577930 0.00000000 :BAN00036: 36 0.403051 0.578066 0.00000000 :BAN00037: 37 0.614728 0.793149 0.00000000 :BAN00038: 38 0.626979 0.816277 0.00000000 :BAN00039: 39 0.691225 0.862985 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152866 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3392 1.2499 1.2231 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.497262 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851996 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.622912 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619310 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129465 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519727237 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960214 Ry :2S 001: 2S -59.371633913 Ry :2PP001: 2P* -51.073596185 Ry :2P 001: 2P -50.156194569 Ry :3S 001: 3S -6.039771587 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.632 0.000 0.000 550.632 :1S 002: 1S -860.281519347 Ry :2S 002: 2S -108.413575080 Ry :2PP002: 2P* -96.770172188 Ry :2P 002: 2P -94.082881969 Ry :3S 002: 3S -13.170337074 Ry :3PP002: 3P* -9.259285628 Ry :3P 002: 3P -8.890230538 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983329 0.000000 14883.114084 14889.097413 :RTO002: 2 39.162049 0.000000 34991.579512 35030.741561 :RTO003: 3 13.990120 0.000000 0.000000 13.990120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516000 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520577 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512820 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193098 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522499 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512029 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192659 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001332 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000724 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000397 :DIS : CHARGE DISTANCE ( 0.0001332 for atom 1 spin 1) 0.0000817 :BIG check (qbig,qrms,qtot) 0.444D-04 0.640D-04 0.817D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000329 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000597 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 385 :INFO : Reduction 0.9280 Expected 0.0770 Next 0.0675 All 0.9281 :INFO : Bounds 0.611D-01 0.200D+00 0.148D+01 0.611D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 0.928 PRED 0.077 NEXT 0.067 :INFO : DMIXM and Projections 0.611D-01 0.675D-01 :DIRP : |BROYD|= 0.134D-03 |PRATT|= 0.345D-04 ANGLE= 16.8 DEGREES :DIRB : |BROYD|= 0.621D-03 |PRATT|= 0.183D-03 ANGLE= 27.8 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545694 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522392 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304838 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.931 0.000 0.000 -150.931 partial forces :FOR003: 3.ATOM 15.331 0.000 0.000 -15.331 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 -150.931 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.331 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 -150.931000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.331000000 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 = 0.34254E+00 :EFG001: EFG = 0.45358 *10**21 V / m**2 V20 TOT/SRF= 0.39281 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22679 0.00000 0.00000 -0.22679 0.00000 0.00000 0.00000 -0.22679 0.00000 0.00000 -0.22679 0.00000 0.00000 0.00000 0.45358 0.00000 0.00000 0.45358 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59761 *10**21 V / m**2 V20 TOT/SRF= -3.98165 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29881 0.00000 0.00000 2.29881 0.00000 0.00000 0.00000 2.29881 0.00000 0.00000 2.29881 0.00000 0.00000 0.00000 -4.59761 0.00000 0.00000 -4.59761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.706 0.000 0.000 -701.706 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401722E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401722E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046437E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046437E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556802E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556802E-02 :DEN : DENSITY INTEGRALS = -5974.766610 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54207 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54207 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522622 -3.5522622 -3.5442820 -3.5442820 -3.5426372 :EIG00006: -3.5408275 -2.9731982 -2.9728306 -2.1773527 -2.1773001 :EIG00011: -2.1767611 -2.1766062 -2.1758937 -2.1758937 -2.1757619 :EIG00016: -2.1757619 -2.1747937 -2.1747562 -0.4962451 -0.3967141 :EIG00021: -0.0044108 0.0916211 0.1379378 0.1379378 0.1730143 :EIG00026: 0.2340777 0.2340777 0.2736708 0.2927548 0.3475424 :EIG00031: 0.3563210 0.3563210 0.3945914 0.4766787 0.5779287 :EIG00036: 0.5779287 0.6147285 0.7289649 0.7628499 0.8250503 :EIG00041: 0.8250503 0.8257883 0.9272207 1.0980715 1.1368503 :EIG00046: 1.1368503 1.1625386 1.2070706 1.2198565 1.2198565 :EIG00051: 1.3343353 1.3741218 1.5010614 1.5085710 1.5085710 :EIG00056: 1.6338653 1.6338653 1.6412342 1.7081407 1.7081407 :EIG00061: 1.7565482 1.7741904 1.8150091 1.9703997 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178336 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181376 0.244961 2.00000000 :BAN00027: 27 0.208319 0.250297 2.00000000 :BAN00028: 28 0.216074 0.296885 2.00000000 :BAN00029: 29 0.222551 0.315615 2.00000000 :BAN00030: 30 0.231444 0.347543 1.95333974 :BAN00031: 31 0.286588 0.366025 1.89424612 :BAN00032: 32 0.286648 0.370062 1.86355475 :BAN00033: 33 0.322237 0.460029 0.17750118 :BAN00034: 34 0.322998 0.484500 0.11135821 :BAN00035: 35 0.403012 0.577929 0.00000000 :BAN00036: 36 0.403047 0.578064 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816277 0.00000000 :BAN00039: 39 0.691224 0.862984 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152915 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1454 4.3358 0.0000 1.3392 1.2499 1.2231 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.493205 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851976 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622874 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129465 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519778816 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960636 Ry :2S 001: 2S -59.371634978 Ry :2PP001: 2P* -51.073597099 Ry :2P 001: 2P -50.156195498 Ry :3S 001: 3S -6.039776643 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.706 0.000 0.000 550.706 :1S 002: 1S -860.281514713 Ry :2S 002: 2S -108.413570677 Ry :2PP002: 2P* -96.770167759 Ry :2P 002: 2P -94.082877543 Ry :3S 002: 3S -13.170332927 Ry :3PP002: 3P* -9.259281497 Ry :3P 002: 3P -8.890226416 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983387 0.000000 14883.114219 14889.097606 :RTO002: 2 39.161995 0.000000 34991.579127 35030.741122 :RTO003: 3 13.990106 0.000000 0.000000 13.990106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515601 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512627 :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= 6.7545694 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522392 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192677 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000931 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000503 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000292 :DIS : CHARGE DISTANCE ( 0.0000931 for atom 1 spin 1) 0.0000575 :BIG check (qbig,qrms,qtot) 0.310D-04 0.448D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000238 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000433 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.458D+01 :INFO : Number of Memory Steps 8 Skipping 386 :INFO : Reduction 0.7247 Expected 0.0675 Next 0.1217 All 0.7256 :INFO : Bounds 0.842D-01 0.200D+00 0.821D+00 0.842D-01 :DIRM : MEMORY 8/8 RESCALE 4.583 RED 0.725 PRED 0.067 NEXT 0.122 :INFO : DMIXM and Projections 0.842D-01 0.122D+00 :DIRP : |BROYD|= 0.381D-03 |PRATT|= 0.381D-04 ANGLE= 19.7 DEGREES :DIRB : |BROYD|= 0.163D-02 |PRATT|= 0.184D-03 ANGLE= 27.9 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546053 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522123 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512134 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192716 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304848 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.000 0.000 0.000 -151.000 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -151.000 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -151.000000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34253E+00 :EFG001: EFG = 0.46204 *10**21 V / m**2 V20 TOT/SRF= 0.40014 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23102 0.00000 0.00000 -0.23102 0.00000 0.00000 0.00000 -0.23102 0.00000 0.00000 -0.23102 0.00000 0.00000 0.00000 0.46204 0.00000 0.00000 0.46204 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59500 *10**21 V / m**2 V20 TOT/SRF= -3.97939 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29750 0.00000 0.00000 2.29750 0.00000 0.00000 0.00000 2.29750 0.00000 0.00000 2.29750 0.00000 0.00000 0.00000 -4.59500 0.00000 0.00000 -4.59500 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.014 0.000 0.000 -702.014 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 0.4401328E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401328E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047315E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047315E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557003E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557003E-02 :DEN : DENSITY INTEGRALS = -5974.766549 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522646 -3.5522646 -3.5442843 -3.5442843 -3.5426707 :EIG00006: -3.5408610 -2.9731893 -2.9728217 -2.1773468 -2.1772943 :EIG00011: -2.1767553 -2.1766004 -2.1758885 -2.1758885 -2.1757567 :EIG00016: -2.1757567 -2.1747886 -2.1747511 -0.4962463 -0.3967129 :EIG00021: -0.0044113 0.0916200 0.1379247 0.1379247 0.1730098 :EIG00026: 0.2340701 0.2340701 0.2736551 0.2927340 0.3475439 :EIG00031: 0.3563083 0.3563083 0.3945895 0.4766819 0.5779250 :EIG00036: 0.5779250 0.6147298 0.7289660 0.7628458 0.8250532 :EIG00041: 0.8250532 0.8257864 0.9272224 1.0980804 1.1368522 :EIG00046: 1.1368522 1.1625401 1.2070757 1.2198595 1.2198595 :EIG00051: 1.3343390 1.3741214 1.5010660 1.5085743 1.5085743 :EIG00056: 1.6338686 1.6338686 1.6412280 1.7081380 1.7081380 :EIG00061: 1.7565489 1.7741860 1.8150105 1.9704071 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140303 0.206695 2.00000000 :BAN00026: 26 0.181372 0.244951 2.00000000 :BAN00027: 27 0.208317 0.250287 2.00000000 :BAN00028: 28 0.216060 0.296864 2.00000000 :BAN00029: 29 0.222546 0.315601 2.00000000 :BAN00030: 30 0.231441 0.347545 1.95335148 :BAN00031: 31 0.286573 0.366013 1.89417120 :BAN00032: 32 0.286636 0.370050 1.86357642 :BAN00033: 33 0.322217 0.460024 0.17754672 :BAN00034: 34 0.322978 0.484501 0.11135417 :BAN00035: 35 0.403002 0.577925 0.00000000 :BAN00036: 36 0.403036 0.578061 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626983 0.816278 0.00000000 :BAN00039: 39 0.691222 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153027 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3393 1.2498 1.2231 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483320 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851936 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622741 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129462 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519974446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9406552673 = 26.1209750342 sum_i Sigma_oo(i)*n(i)/2= 81.5863330612 *n/2= 81.598674155 :EORB -0.684716207256 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959688 Ry :2S 001: 2S -59.371637590 Ry :2PP001: 2P* -51.073599116 Ry :2P 001: 2P -50.156197570 Ry :3S 001: 3S -6.039789001 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.877 0.000 0.000 550.877 :1S 002: 1S -860.281509603 Ry :2S 002: 2S -108.413565473 Ry :2PP002: 2P* -96.770162593 Ry :2P 002: 2P -94.082872371 Ry :3S 002: 3S -13.170327385 Ry :3PP002: 3P* -9.259275967 Ry :3P 002: 3P -8.890220888 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983504 0.000000 14883.114613 14889.098117 :RTO002: 2 39.161922 0.000000 34991.577894 35030.739816 :RTO003: 3 13.990068 0.000000 0.000000 13.990068 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514618 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522193 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512228 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192766 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546053 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522123 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512134 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192716 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000190 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000060 :DIS : CHARGE DISTANCE ( 0.0000190 for atom 1 spin 1) 0.0000115 :BIG check (qbig,qrms,qtot) 0.633D-05 0.900D-05 0.115D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000065 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000044 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.424D+01 :INFO : Number of Memory Steps 8 Skipping 387 :INFO : Reduction 0.2072 Expected 0.1217 Next 0.9096 All 0.1136 :INFO : Bounds 0.168D+00 0.200D+00 0.110D+00 0.110D+00 :DIRM : MEMORY 8/8 RESCALE 4.242 RED 0.207 PRED 0.122 NEXT 0.910 :INFO : DMIXM and Projections 0.110D+00 0.910D+00 :DIRP : |BROYD|= 0.230D-04 |PRATT|= 0.126D-04 ANGLE= 30.1 DEGREES :DIRB : |BROYD|= 0.677D-04 |PRATT|= 0.272D-04 ANGLE= 44.3 DEGREES MSEC1 MIXING SCHEME WITH 0.110 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522135 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512160 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192726 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304872 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.137 0.000 0.000 -151.137 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 -151.137 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 -151.137000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.298000000 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 = 0.34253E+00 :EFG001: EFG = 0.46192 *10**21 V / m**2 V20 TOT/SRF= 0.40004 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23096 0.00000 0.00000 -0.23096 0.00000 0.00000 0.00000 -0.23096 0.00000 0.00000 -0.23096 0.00000 0.00000 0.00000 0.46192 0.00000 0.00000 0.46192 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59470 *10**21 V / m**2 V20 TOT/SRF= -3.97913 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29735 0.00000 0.00000 2.29735 0.00000 0.00000 0.00000 2.29735 0.00000 0.00000 2.29735 0.00000 0.00000 0.00000 -4.59470 0.00000 0.00000 -4.59470 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.957 0.000 0.000 -701.957 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.304 0.000 0.000 -15.304 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401319E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401319E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047372E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047372E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556966E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556966E-02 :DEN : DENSITY INTEGRALS = -5974.766524 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522648 -3.5522648 -3.5442845 -3.5442845 -3.5426714 :EIG00006: -3.5408618 -2.9731912 -2.9728235 -2.1773463 -2.1772938 :EIG00011: -2.1767548 -2.1765999 -2.1758881 -2.1758881 -2.1757563 :EIG00016: -2.1757563 -2.1747882 -2.1747507 -0.4962460 -0.3967128 :EIG00021: -0.0044119 0.0916202 0.1379247 0.1379247 0.1730099 :EIG00026: 0.2340701 0.2340701 0.2736545 0.2927336 0.3475440 :EIG00031: 0.3563081 0.3563081 0.3945894 0.4766812 0.5779246 :EIG00036: 0.5779246 0.6147296 0.7289661 0.7628452 0.8250524 :EIG00041: 0.8250524 0.8257861 0.9272218 1.0980790 1.1368517 :EIG00046: 1.1368517 1.1625392 1.2070748 1.2198590 1.2198590 :EIG00051: 1.3343385 1.3741214 1.5010656 1.5085736 1.5085736 :EIG00056: 1.6338679 1.6338679 1.6412284 1.7081376 1.7081376 :EIG00061: 1.7565481 1.7741859 1.8150097 1.9704058 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140303 0.206695 2.00000000 :BAN00026: 26 0.181372 0.244951 2.00000000 :BAN00027: 27 0.208317 0.250287 2.00000000 :BAN00028: 28 0.216060 0.296864 2.00000000 :BAN00029: 29 0.222546 0.315600 2.00000000 :BAN00030: 30 0.231441 0.347545 1.95335211 :BAN00031: 31 0.286573 0.366013 1.89416830 :BAN00032: 32 0.286636 0.370049 1.86357600 :BAN00033: 33 0.322217 0.460023 0.17754896 :BAN00034: 34 0.322977 0.484501 0.11135462 :BAN00035: 35 0.403001 0.577925 0.00000000 :BAN00036: 36 0.403036 0.578061 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626982 0.816278 0.00000000 :BAN00039: 39 0.691221 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419578 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851783 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629542 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520417730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444961192 Ry :2S 001: 2S -59.371639084 Ry :2PP001: 2P* -51.073600633 Ry :2P 001: 2P -50.156199085 Ry :3S 001: 3S -6.039789450 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.847 0.000 0.000 550.847 :1S 002: 1S -860.281509336 Ry :2S 002: 2S -108.413565198 Ry :2PP002: 2P* -96.770162323 Ry :2P 002: 2P -94.082872101 Ry :3S 002: 3S -13.170326914 Ry :3PP002: 3P* -9.259275498 Ry :3P 002: 3P -8.890220416 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983081 0.000000 14883.114515 14889.097597 :RTO002: 2 39.161846 0.000000 34991.578237 35030.740083 :RTO003: 3 13.990070 0.000000 0.000000 13.990070 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511741 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525878 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510692 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192056 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522135 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512160 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192726 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000612 :DIS : CHARGE DISTANCE ( 0.0002599 for atom 1 spin 1) 0.0001524 :BIG check (qbig,qrms,qtot) 0.866D-04 0.122D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000514 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000928 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 388 :INFO : Reduction 15.7935 Expected 0.9096 Next 0.0477 All 18.8456 :INFO : Bounds 0.550D-01 0.200D+00 0.210D+01 0.550D-01 :DIRM : MEMORY 8/8 RESCALE 4.271 RED 15.794 PRED 0.910 NEXT 0.048 :INFO : DMIXM and Projections 0.550D-01 0.477D-01 :DIRP : |BROYD|= 0.295D-04 |PRATT|= 0.500D-04 ANGLE= 58.5 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.256D-03 ANGLE= 51.9 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546009 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512133 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192717 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.110 0.000 0.000 -151.110 partial forces :FOR003: 3.ATOM 15.304 0.000 0.000 -15.304 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 -151.110 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.304 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 -151.110000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.304000000 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 = 0.34253E+00 :EFG001: EFG = 0.46151 *10**21 V / m**2 V20 TOT/SRF= 0.39968 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23075 0.00000 0.00000 -0.23075 0.00000 0.00000 0.00000 -0.23075 0.00000 0.00000 -0.23075 0.00000 0.00000 0.00000 0.46151 0.00000 0.00000 0.46151 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.59505 *10**21 V / m**2 V20 TOT/SRF= -3.97943 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29753 0.00000 0.00000 2.29753 0.00000 0.00000 0.00000 2.29753 0.00000 0.00000 2.29753 0.00000 0.00000 0.00000 -4.59505 0.00000 0.00000 -4.59505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.972 0.000 0.000 -701.972 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.301 0.000 0.000 -15.301 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401341E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401341E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047278E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047278E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556985E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556985E-02 :DEN : DENSITY INTEGRALS = -5974.766533 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54209 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54209 -0.46602 v5,v5c,v5x -1.37073 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522642 -3.5522642 -3.5442839 -3.5442839 -3.5426686 :EIG00006: -3.5408589 -2.9731903 -2.9728227 -2.1773474 -2.1772949 :EIG00011: -2.1767559 -2.1766010 -2.1758891 -2.1758891 -2.1757573 :EIG00016: -2.1757573 -2.1747892 -2.1747517 -0.4962461 -0.3967130 :EIG00021: -0.0044114 0.0916204 0.1379257 0.1379257 0.1730104 :EIG00026: 0.2340706 0.2340706 0.2736560 0.2927354 0.3475442 :EIG00031: 0.3563092 0.3563092 0.3945898 0.4766815 0.5779251 :EIG00036: 0.5779251 0.6147297 0.7289661 0.7628459 0.8250528 :EIG00041: 0.8250528 0.8257864 0.9272221 1.0980793 1.1368520 :EIG00046: 1.1368520 1.1625397 1.2070751 1.2198591 1.2198591 :EIG00051: 1.3343386 1.3741214 1.5010657 1.5085738 1.5085738 :EIG00056: 1.6338681 1.6338681 1.6412287 1.7081382 1.7081382 :EIG00061: 1.7565486 1.7741863 1.8150102 1.9704062 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178336 2.00000000 :BAN00025: 25 0.140303 0.206696 2.00000000 :BAN00026: 26 0.181372 0.244951 2.00000000 :BAN00027: 27 0.208317 0.250288 2.00000000 :BAN00028: 28 0.216061 0.296866 2.00000000 :BAN00029: 29 0.222547 0.315602 2.00000000 :BAN00030: 30 0.231441 0.347545 1.95335120 :BAN00031: 31 0.286575 0.366014 1.89417401 :BAN00032: 32 0.286637 0.370050 1.86357475 :BAN00033: 33 0.322219 0.460024 0.17754521 :BAN00034: 34 0.322979 0.484501 0.11135483 :BAN00035: 35 0.403002 0.577925 0.00000000 :BAN00036: 36 0.403037 0.578061 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626983 0.816278 0.00000000 :BAN00039: 39 0.691222 0.862983 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153388 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4099 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1508 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.420305 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851787 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629511 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520401512 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960106 Ry :2S 001: 2S -59.371637749 Ry :2PP001: 2P* -51.073599325 Ry :2P 001: 2P -50.156197774 Ry :3S 001: 3S -6.039788119 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.855 0.000 0.000 550.855 :1S 002: 1S -860.281510326 Ry :2S 002: 2S -108.413566172 Ry :2PP002: 2P* -96.770163295 Ry :2P 002: 2P -94.082873073 Ry :3S 002: 3S -13.170327981 Ry :3PP002: 3P* -9.259276560 Ry :3P 002: 3P -8.890221477 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983076 0.000000 14883.114578 14889.097654 :RTO002: 2 39.161871 0.000000 34991.578059 35030.739930 :RTO003: 3 13.990065 0.000000 0.000000 13.990065 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525797 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510734 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192063 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546009 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512133 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192717 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002534 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001300 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000596 :DIS : CHARGE DISTANCE ( 0.0002534 for atom 1 spin 1) 0.0001477 :BIG check (qbig,qrms,qtot) 0.845D-04 0.119D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000501 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000901 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 389 :INFO : Reduction 0.9727 Expected 0.0477 Next 0.0210 All 0.9706 :INFO : Bounds 0.566D-01 0.200D+00 0.476D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.268 RED 0.973 PRED 0.048 NEXT 0.021 :INFO : DMIXM and Projections 0.566D-01 0.210D-01 :DIRP : |BROYD|= 0.581D-04 |PRATT|= 0.502D-04 ANGLE= 106.7 DEGREES :DIRB : |BROYD|= 0.155D-03 |PRATT|= 0.256D-03 ANGLE= 124.8 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545768 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512213 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192745 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.117 0.000 0.000 -151.117 partial forces :FOR003: 3.ATOM 15.301 0.000 0.000 -15.301 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 -151.117 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.301 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 -151.117000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.301000000 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 = 0.34253E+00 :EFG001: EFG = 0.46127 *10**21 V / m**2 V20 TOT/SRF= 0.39947 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23064 0.00000 0.00000 -0.23064 0.00000 0.00000 0.00000 -0.23064 0.00000 0.00000 -0.23064 0.00000 0.00000 0.00000 0.46127 0.00000 0.00000 0.46127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59426 *10**21 V / m**2 V20 TOT/SRF= -3.97875 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29713 0.00000 0.00000 2.29713 0.00000 0.00000 0.00000 2.29713 0.00000 0.00000 2.29713 0.00000 0.00000 0.00000 -4.59426 0.00000 0.00000 -4.59426 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.859 0.000 0.000 -701.859 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401355E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401355E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047457E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047457E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556865E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556865E-02 :DEN : DENSITY INTEGRALS = -5974.766465 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522661 -3.5522661 -3.5442858 -3.5442858 -3.5426728 :EIG00006: -3.5408632 -2.9731949 -2.9728273 -2.1773449 -2.1772924 :EIG00011: -2.1767534 -2.1765985 -2.1758871 -2.1758871 -2.1757553 :EIG00016: -2.1757553 -2.1747873 -2.1747498 -0.4962458 -0.3967126 :EIG00021: -0.0044133 0.0916197 0.1379244 0.1379244 0.1730093 :EIG00026: 0.2340699 0.2340699 0.2736530 0.2927326 0.3475430 :EIG00031: 0.3563073 0.3563073 0.3945882 0.4766798 0.5779239 :EIG00036: 0.5779239 0.6147289 0.7289657 0.7628440 0.8250509 :EIG00041: 0.8250509 0.8257856 0.9272206 1.0980763 1.1368507 :EIG00046: 1.1368507 1.1625372 1.2070729 1.2198581 1.2198581 :EIG00051: 1.3343375 1.3741214 1.5010645 1.5085721 1.5085721 :EIG00056: 1.6338665 1.6338665 1.6412286 1.7081365 1.7081365 :EIG00061: 1.7565465 1.7741856 1.8150081 1.9704034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140302 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244951 2.00000000 :BAN00027: 27 0.208316 0.250286 2.00000000 :BAN00028: 28 0.216059 0.296863 2.00000000 :BAN00029: 29 0.222546 0.315599 2.00000000 :BAN00030: 30 0.231440 0.347544 1.95335209 :BAN00031: 31 0.286572 0.366012 1.89416834 :BAN00032: 32 0.286635 0.370049 1.86357509 :BAN00033: 33 0.322216 0.460022 0.17754982 :BAN00034: 34 0.322976 0.484499 0.11135466 :BAN00035: 35 0.403000 0.577924 0.00000000 :BAN00036: 36 0.403034 0.578060 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419583 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629645 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520441593 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964437 Ry :2S 001: 2S -59.371642455 Ry :2PP001: 2P* -51.073604030 Ry :2P 001: 2P -50.156202478 Ry :3S 001: 3S -6.039790936 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.800 0.000 0.000 550.800 :1S 002: 1S -860.281508412 Ry :2S 002: 2S -108.413564273 Ry :2PP002: 2P* -96.770161406 Ry :2P 002: 2P -94.082871183 Ry :3S 002: 3S -13.170325692 Ry :3PP002: 3P* -9.259274285 Ry :3P 002: 3P -8.890219201 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983073 0.000000 14883.114252 14889.097324 :RTO002: 2 39.161798 0.000000 34991.578962 35030.740761 :RTO003: 3 13.990090 0.000000 0.000000 13.990090 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511750 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510658 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545768 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512213 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192745 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001436 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000614 :DIS : CHARGE DISTANCE ( 0.0002599 for atom 1 spin 1) 0.0001550 :BIG check (qbig,qrms,qtot) 0.866D-04 0.124D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000516 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000936 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 390 :INFO : Reduction 1.0349 Expected 0.0210 Next 0.0212 All 1.0388 :INFO : Bounds 0.545D-01 0.200D+00 0.472D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.267 RED 1.035 PRED 0.021 NEXT 0.021 :INFO : DMIXM and Projections 0.545D-01 0.212D-01 :DIRP : |BROYD|= 0.196D-05 |PRATT|= 0.497D-04 ANGLE= 78.0 DEGREES :DIRB : |BROYD|= 0.528D-05 |PRATT|= 0.256D-03 ANGLE= 94.6 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522158 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512216 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192744 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.059 0.000 0.000 -151.059 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34253E+00 :EFG001: EFG = 0.46128 *10**21 V / m**2 V20 TOT/SRF= 0.39948 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23064 0.00000 0.00000 -0.23064 0.00000 0.00000 0.00000 -0.23064 0.00000 0.00000 -0.23064 0.00000 0.00000 0.00000 0.46128 0.00000 0.00000 0.46128 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59428 *10**21 V / m**2 V20 TOT/SRF= -3.97876 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29714 0.00000 0.00000 2.29714 0.00000 0.00000 0.00000 2.29714 0.00000 0.00000 2.29714 0.00000 0.00000 0.00000 -4.59428 0.00000 0.00000 -4.59428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.858 0.000 0.000 -701.858 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401348E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401348E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047460E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047460E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556864E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556864E-02 :DEN : DENSITY INTEGRALS = -5974.766485 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522660 -3.5522660 -3.5442857 -3.5442857 -3.5426728 :EIG00006: -3.5408631 -2.9731951 -2.9728274 -2.1773447 -2.1772922 :EIG00011: -2.1767532 -2.1765983 -2.1758868 -2.1758868 -2.1757550 :EIG00016: -2.1757550 -2.1747871 -2.1747496 -0.4962458 -0.3967126 :EIG00021: -0.0044133 0.0916197 0.1379245 0.1379245 0.1730093 :EIG00026: 0.2340700 0.2340700 0.2736531 0.2927327 0.3475431 :EIG00031: 0.3563073 0.3563073 0.3945883 0.4766799 0.5779240 :EIG00036: 0.5779240 0.6147290 0.7289657 0.7628440 0.8250509 :EIG00041: 0.8250509 0.8257856 0.9272206 1.0980763 1.1368507 :EIG00046: 1.1368507 1.1625373 1.2070730 1.2198581 1.2198581 :EIG00051: 1.3343376 1.3741214 1.5010645 1.5085721 1.5085721 :EIG00056: 1.6338665 1.6338665 1.6412285 1.7081365 1.7081365 :EIG00061: 1.7565466 1.7741856 1.8150081 1.9704034 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140302 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244951 2.00000000 :BAN00027: 27 0.208316 0.250286 2.00000000 :BAN00028: 28 0.216059 0.296863 2.00000000 :BAN00029: 29 0.222546 0.315599 2.00000000 :BAN00030: 30 0.231440 0.347544 1.95335211 :BAN00031: 31 0.286572 0.366012 1.89416831 :BAN00032: 32 0.286635 0.370049 1.86357516 :BAN00033: 33 0.322216 0.460022 0.17754974 :BAN00034: 34 0.322977 0.484499 0.11135469 :BAN00035: 35 0.403000 0.577924 0.00000000 :BAN00036: 36 0.403034 0.578060 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153396 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419581 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629651 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520435828 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964137 Ry :2S 001: 2S -59.371642198 Ry :2PP001: 2P* -51.073603765 Ry :2P 001: 2P -50.156202214 Ry :3S 001: 3S -6.039790839 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.799 0.000 0.000 550.799 :1S 002: 1S -860.281508143 Ry :2S 002: 2S -108.413564012 Ry :2PP002: 2P* -96.770161143 Ry :2P 002: 2P -94.082870921 Ry :3S 002: 3S -13.170325455 Ry :3PP002: 3P* -9.259274050 Ry :3P 002: 3P -8.890218967 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983074 0.000000 14883.114242 14889.097316 :RTO002: 2 39.161796 0.000000 34991.578961 35030.740757 :RTO003: 3 13.990091 0.000000 0.000000 13.990091 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511754 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525886 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510656 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192076 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522158 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512216 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192744 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002599 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001439 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000613 :DIS : CHARGE DISTANCE ( 0.0002599 for atom 1 spin 1) 0.0001550 :BIG check (qbig,qrms,qtot) 0.866D-04 0.124D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000516 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000936 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 391 :INFO : Reduction 0.9999 Expected 0.0212 Next 0.0187 All 0.9999 :INFO : Bounds 0.545D-01 0.200D+00 0.535D+01 0.545D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 1.000 PRED 0.021 NEXT 0.019 :INFO : DMIXM and Projections 0.545D-01 0.187D-01 :DIRP : |BROYD|= 0.101D-04 |PRATT|= 0.497D-04 ANGLE= 68.7 DEGREES :DIRB : |BROYD|= 0.397D-04 |PRATT|= 0.256D-03 ANGLE= 61.4 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545764 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522166 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512205 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192747 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.059 0.000 0.000 -151.059 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34253E+00 :EFG001: EFG = 0.46119 *10**21 V / m**2 V20 TOT/SRF= 0.39940 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23060 0.00000 0.00000 -0.23060 0.00000 0.00000 0.00000 -0.23060 0.00000 0.00000 -0.23060 0.00000 0.00000 0.00000 0.46119 0.00000 0.00000 0.46119 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59432 *10**21 V / m**2 V20 TOT/SRF= -3.97880 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29716 0.00000 0.00000 2.29716 0.00000 0.00000 0.00000 2.29716 0.00000 0.00000 2.29716 0.00000 0.00000 0.00000 -4.59432 0.00000 0.00000 -4.59432 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.861 0.000 0.000 -701.861 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401371E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401371E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047411E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556878E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556878E-02 :DEN : DENSITY INTEGRALS = -5974.766410 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522662 -3.5522662 -3.5442860 -3.5442860 -3.5426722 :EIG00006: -3.5408625 -2.9731942 -2.9728266 -2.1773458 -2.1772933 :EIG00011: -2.1767543 -2.1765994 -2.1758878 -2.1758878 -2.1757560 :EIG00016: -2.1757560 -2.1747880 -2.1747506 -0.4962459 -0.3967129 :EIG00021: -0.0044132 0.0916198 0.1379247 0.1379247 0.1730094 :EIG00026: 0.2340700 0.2340700 0.2736534 0.2927331 0.3475429 :EIG00031: 0.3563075 0.3563075 0.3945881 0.4766797 0.5779237 :EIG00036: 0.5779237 0.6147289 0.7289657 0.7628440 0.8250509 :EIG00041: 0.8250509 0.8257855 0.9272206 1.0980761 1.1368507 :EIG00046: 1.1368507 1.1625373 1.2070728 1.2198579 1.2198579 :EIG00051: 1.3343373 1.3741213 1.5010644 1.5085719 1.5085719 :EIG00056: 1.6338664 1.6338664 1.6412290 1.7081366 1.7081366 :EIG00061: 1.7565464 1.7741859 1.8150080 1.9704033 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140302 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244951 2.00000000 :BAN00027: 27 0.208316 0.250286 2.00000000 :BAN00028: 28 0.216059 0.296863 2.00000000 :BAN00029: 29 0.222546 0.315600 2.00000000 :BAN00030: 30 0.231441 0.347544 1.95335177 :BAN00031: 31 0.286573 0.366012 1.89417010 :BAN00032: 32 0.286635 0.370049 1.86357445 :BAN00033: 33 0.322216 0.460022 0.17754899 :BAN00034: 34 0.322977 0.484499 0.11135469 :BAN00035: 35 0.403000 0.577924 0.00000000 :BAN00036: 36 0.403034 0.578060 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153394 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419835 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851781 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629624 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000002 :SUM : SUM OF EIGENVALUES = -94.520449267 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444965514 Ry :2S 001: 2S -59.371643177 Ry :2PP001: 2P* -51.073604807 Ry :2P 001: 2P -50.156203251 Ry :3S 001: 3S -6.039790829 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.800 0.000 0.000 550.800 :1S 002: 1S -860.281509211 Ry :2S 002: 2S -108.413565100 Ry :2PP002: 2P* -96.770162226 Ry :2P 002: 2P -94.082872004 Ry :3S 002: 3S -13.170326529 Ry :3PP002: 3P* -9.259275116 Ry :3P 002: 3P -8.890220030 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983066 0.000000 14883.114308 14889.097375 :RTO002: 2 39.161808 0.000000 34991.578982 35030.740790 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511767 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525864 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510678 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192081 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545764 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522166 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512205 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192747 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002582 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001415 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000610 :DIS : CHARGE DISTANCE ( 0.0002582 for atom 1 spin 1) 0.0001536 :BIG check (qbig,qrms,qtot) 0.861D-04 0.123D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000512 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000929 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 392 :INFO : Reduction 0.9927 Expected 0.0187 Next 0.0163 All 0.9930 :INFO : Bounds 0.549D-01 0.200D+00 0.615D+01 0.549D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 0.993 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.549D-01 0.163D-01 :DIRP : |BROYD|= 0.173D-04 |PRATT|= 0.497D-04 ANGLE= 133.2 DEGREES :DIRB : |BROYD|= 0.503D-04 |PRATT|= 0.256D-03 ANGLE= 128.1 DEGREES MSEC1 MIXING SCHEME WITH 0.055 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545829 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522145 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512195 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299575 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.061 0.000 0.000 -151.061 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.061 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.061000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34253E+00 :EFG001: EFG = 0.46135 *10**21 V / m**2 V20 TOT/SRF= 0.39954 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23067 0.00000 0.00000 -0.23067 0.00000 0.00000 0.00000 -0.23067 0.00000 0.00000 -0.23067 0.00000 0.00000 0.00000 0.46135 0.00000 0.00000 0.46135 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59412 *10**21 V / m**2 V20 TOT/SRF= -3.97862 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29706 0.00000 0.00000 2.29706 0.00000 0.00000 0.00000 2.29706 0.00000 0.00000 2.29706 0.00000 0.00000 0.00000 -4.59412 0.00000 0.00000 -4.59412 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.873 0.000 0.000 -701.873 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401392E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401392E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047487E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047487E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556860E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556860E-02 :DEN : DENSITY INTEGRALS = -5974.766373 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522664 -3.5522664 -3.5442862 -3.5442862 -3.5426741 :EIG00006: -3.5408644 -2.9731940 -2.9728263 -2.1773460 -2.1772934 :EIG00011: -2.1767544 -2.1765995 -2.1758881 -2.1758881 -2.1757563 :EIG00016: -2.1757563 -2.1747883 -2.1747508 -0.4962460 -0.3967129 :EIG00021: -0.0044131 0.0916198 0.1379239 0.1379239 0.1730092 :EIG00026: 0.2340695 0.2340695 0.2736523 0.2927317 0.3475429 :EIG00031: 0.3563068 0.3563068 0.3945880 0.4766798 0.5779234 :EIG00036: 0.5779234 0.6147289 0.7289657 0.7628437 0.8250512 :EIG00041: 0.8250512 0.8257853 0.9272207 1.0980767 1.1368509 :EIG00046: 1.1368509 1.1625371 1.2070729 1.2198580 1.2198580 :EIG00051: 1.3343375 1.3741213 1.5010648 1.5085722 1.5085722 :EIG00056: 1.6338668 1.6338668 1.6412287 1.7081366 1.7081366 :EIG00061: 1.7565463 1.7741856 1.8150082 1.9704037 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140302 0.206693 2.00000000 :BAN00026: 26 0.181371 0.244950 2.00000000 :BAN00027: 27 0.208316 0.250286 2.00000000 :BAN00028: 28 0.216058 0.296862 2.00000000 :BAN00029: 29 0.222546 0.315599 2.00000000 :BAN00030: 30 0.231440 0.347544 1.95335241 :BAN00031: 31 0.286572 0.366012 1.89416647 :BAN00032: 32 0.286635 0.370049 1.86357535 :BAN00033: 33 0.322215 0.460022 0.17755141 :BAN00034: 34 0.322976 0.484499 0.11135435 :BAN00035: 35 0.402999 0.577923 0.00000000 :BAN00036: 36 0.403034 0.578059 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153400 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419311 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629622 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520474510 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444965062 Ry :2S 001: 2S -59.371643193 Ry :2PP001: 2P* -51.073604756 Ry :2P 001: 2P -50.156203206 Ry :3S 001: 3S -6.039791632 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.811 0.000 0.000 550.811 :1S 002: 1S -860.281509757 Ry :2S 002: 2S -108.413565514 Ry :2PP002: 2P* -96.770162662 Ry :2P 002: 2P -94.082872438 Ry :3S 002: 3S -13.170326755 Ry :3PP002: 3P* -9.259275341 Ry :3P 002: 3P -8.890220252 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983072 0.000000 14883.114280 14889.097352 :RTO002: 2 39.161814 0.000000 34991.578854 35030.740668 :RTO003: 3 13.990085 0.000000 0.000000 13.990085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511700 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525920 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510660 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192065 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545829 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522145 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512195 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001421 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000623 :DIS : CHARGE DISTANCE ( 0.0002636 for atom 1 spin 1) 0.0001560 :BIG check (qbig,qrms,qtot) 0.879D-04 0.125D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000522 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000944 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 393 :INFO : Reduction 1.0169 Expected 0.0163 Next 0.0168 All 1.0159 :INFO : Bounds 0.541D-01 0.200D+00 0.595D+01 0.541D-01 :DIRM : MEMORY 8/8 RESCALE 4.266 RED 1.017 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.541D-01 0.168D-01 :DIRP : |BROYD|= 0.200D-05 |PRATT|= 0.498D-04 ANGLE= 147.5 DEGREES :DIRB : |BROYD|= 0.651D-05 |PRATT|= 0.256D-03 ANGLE= 127.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545831 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522142 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512196 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192746 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299577 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.062 0.000 0.000 -151.062 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.062 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34253E+00 :EFG001: EFG = 0.46139 *10**21 V / m**2 V20 TOT/SRF= 0.39958 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23070 0.00000 0.00000 -0.23070 0.00000 0.00000 0.00000 -0.23070 0.00000 0.00000 -0.23070 0.00000 0.00000 0.00000 0.46139 0.00000 0.00000 0.46139 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59409 *10**21 V / m**2 V20 TOT/SRF= -3.97860 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29704 0.00000 0.00000 2.29704 0.00000 0.00000 0.00000 2.29704 0.00000 0.00000 2.29704 0.00000 0.00000 0.00000 -4.59409 0.00000 0.00000 -4.59409 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.878 0.000 0.000 -701.878 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.313 0.000 0.000 -15.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401396E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401396E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556858E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556858E-02 :DEN : DENSITY INTEGRALS = -5974.766379 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522664 -3.5522664 -3.5442862 -3.5442862 -3.5426744 :EIG00006: -3.5408647 -2.9731939 -2.9728262 -2.1773459 -2.1772933 :EIG00011: -2.1767543 -2.1765995 -2.1758880 -2.1758880 -2.1757562 :EIG00016: -2.1757562 -2.1747882 -2.1747507 -0.4962460 -0.3967129 :EIG00021: -0.0044131 0.0916198 0.1379238 0.1379238 0.1730092 :EIG00026: 0.2340695 0.2340695 0.2736522 0.2927315 0.3475429 :EIG00031: 0.3563067 0.3563067 0.3945880 0.4766799 0.5779234 :EIG00036: 0.5779234 0.6147289 0.7289657 0.7628436 0.8250513 :EIG00041: 0.8250513 0.8257852 0.9272207 1.0980768 1.1368509 :EIG00046: 1.1368509 1.1625371 1.2070729 1.2198581 1.2198581 :EIG00051: 1.3343375 1.3741213 1.5010648 1.5085723 1.5085723 :EIG00056: 1.6338668 1.6338668 1.6412286 1.7081365 1.7081365 :EIG00061: 1.7565463 1.7741855 1.8150082 1.9704038 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140302 0.206693 2.00000000 :BAN00026: 26 0.181371 0.244950 2.00000000 :BAN00027: 27 0.208316 0.250286 2.00000000 :BAN00028: 28 0.216058 0.296862 2.00000000 :BAN00029: 29 0.222546 0.315599 2.00000000 :BAN00030: 30 0.231440 0.347544 1.95335252 :BAN00031: 31 0.286572 0.366012 1.89416587 :BAN00032: 32 0.286635 0.370048 1.86357555 :BAN00033: 33 0.322215 0.460022 0.17755175 :BAN00034: 34 0.322976 0.484499 0.11135431 :BAN00035: 35 0.402999 0.577923 0.00000000 :BAN00036: 36 0.403034 0.578059 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816277 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153401 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419225 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851779 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629620 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520475230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964935 Ry :2S 001: 2S -59.371643089 Ry :2PP001: 2P* -51.073604646 Ry :2P 001: 2P -50.156203096 Ry :3S 001: 3S -6.039791705 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.814 0.000 0.000 550.814 :1S 002: 1S -860.281509638 Ry :2S 002: 2S -108.413565402 Ry :2PP002: 2P* -96.770162549 Ry :2P 002: 2P -94.082872325 Ry :3S 002: 3S -13.170326658 Ry :3PP002: 3P* -9.259275245 Ry :3P 002: 3P -8.890220156 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983074 0.000000 14883.114275 14889.097349 :RTO002: 2 39.161814 0.000000 34991.578846 35030.740660 :RTO003: 3 13.990085 0.000000 0.000000 13.990085 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525930 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510657 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192063 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545831 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522142 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512196 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192746 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002644 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001425 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000626 :DIS : CHARGE DISTANCE ( 0.0002644 for atom 1 spin 1) 0.0001565 :BIG check (qbig,qrms,qtot) 0.881D-04 0.125D-03 0.157D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000523 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000946 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.427D+01 :INFO : Number of Memory Steps 8 Skipping 394 :INFO : Reduction 1.0025 Expected 0.0168 Next 0.0177 All 1.0021 :INFO : Bounds 0.539D-01 0.200D+00 0.564D+01 0.539D-01 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 1.003 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.539D-01 0.177D-01 :DIRP : |BROYD|= 0.971D-05 |PRATT|= 0.498D-04 ANGLE= 41.9 DEGREES :DIRB : |BROYD|= 0.223D-04 |PRATT|= 0.256D-03 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545840 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522148 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512191 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192742 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299578 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.064 0.000 0.000 -151.064 partial forces :FOR003: 3.ATOM 15.313 0.000 0.000 -15.313 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 -151.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.313 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 -151.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.313000000 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 = 0.34253E+00 :EFG001: EFG = 0.46126 *10**21 V / m**2 V20 TOT/SRF= 0.39946 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 0.00000 0.00000 0.00000 -0.23063 0.00000 0.00000 -0.23063 0.00000 0.00000 0.00000 0.46126 0.00000 0.00000 0.46126 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59425 *10**21 V / m**2 V20 TOT/SRF= -3.97873 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29712 0.00000 0.00000 2.29712 0.00000 0.00000 0.00000 2.29712 0.00000 0.00000 2.29712 0.00000 0.00000 0.00000 -4.59425 0.00000 0.00000 -4.59425 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.870 0.000 0.000 -701.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.313 0.000 0.000 -15.313 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401369E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401369E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047464E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047464E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556871E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556871E-02 :DEN : DENSITY INTEGRALS = -5974.766388 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522664 -3.5522664 -3.5442861 -3.5442861 -3.5426733 :EIG00006: -3.5408636 -2.9731941 -2.9728264 -2.1773460 -2.1772935 :EIG00011: -2.1767545 -2.1765996 -2.1758881 -2.1758881 -2.1757563 :EIG00016: -2.1757563 -2.1747883 -2.1747508 -0.4962459 -0.3967128 :EIG00021: -0.0044130 0.0916198 0.1379242 0.1379242 0.1730092 :EIG00026: 0.2340698 0.2340698 0.2736528 0.2927323 0.3475428 :EIG00031: 0.3563071 0.3563071 0.3945880 0.4766799 0.5779237 :EIG00036: 0.5779237 0.6147290 0.7289657 0.7628440 0.8250513 :EIG00041: 0.8250513 0.8257855 0.9272208 1.0980767 1.1368510 :EIG00046: 1.1368510 1.1625373 1.2070730 1.2198581 1.2198581 :EIG00051: 1.3343376 1.3741214 1.5010648 1.5085723 1.5085723 :EIG00056: 1.6338668 1.6338668 1.6412289 1.7081367 1.7081367 :EIG00061: 1.7565466 1.7741858 1.8150083 1.9704038 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178336 2.00000000 :BAN00025: 25 0.140302 0.206694 2.00000000 :BAN00026: 26 0.181371 0.244950 2.00000000 :BAN00027: 27 0.208316 0.250286 2.00000000 :BAN00028: 28 0.216059 0.296863 2.00000000 :BAN00029: 29 0.222546 0.315599 2.00000000 :BAN00030: 30 0.231441 0.347544 1.95335200 :BAN00031: 31 0.286572 0.366012 1.89416853 :BAN00032: 32 0.286635 0.370049 1.86357514 :BAN00033: 33 0.322216 0.460022 0.17755001 :BAN00034: 34 0.322976 0.484499 0.11135433 :BAN00035: 35 0.403000 0.577924 0.00000000 :BAN00036: 36 0.403034 0.578060 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816278 0.00000000 :BAN00039: 39 0.691220 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153398 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.419543 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851780 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629621 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520465961 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964741 Ry :2S 001: 2S -59.371642886 Ry :2PP001: 2P* -51.073604448 Ry :2P 001: 2P -50.156202897 Ry :3S 001: 3S -6.039791317 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.808 0.000 0.000 550.808 :1S 002: 1S -860.281509784 Ry :2S 002: 2S -108.413565520 Ry :2PP002: 2P* -96.770162672 Ry :2P 002: 2P -94.082872447 Ry :3S 002: 3S -13.170326766 Ry :3PP002: 3P* -9.259275353 Ry :3P 002: 3P -8.890220264 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983071 0.000000 14883.114298 14889.097369 :RTO002: 2 39.161817 0.000000 34991.578803 35030.740619 :RTO003: 3 13.990086 0.000000 0.000000 13.990086 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511715 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1525903 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510667 :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= 6.7545840 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522148 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512191 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192742 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000617 :DIS : CHARGE DISTANCE ( 0.0002622 for atom 1 spin 1) 0.0001550 :BIG check (qbig,qrms,qtot) 0.874D-04 0.124D-03 0.155D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000517 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000938 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 395 :INFO : Reduction 0.9905 Expected 0.0177 Next 0.0100 All 0.9918 :INFO : Bounds 0.544D-01 0.200D+00 0.100D+02 0.544D-01 :DIRM : MEMORY 8/8 RESCALE 4.265 RED 0.990 PRED 0.018 NEXT 0.010 :INFO : DMIXM and Projections 0.544D-01 0.998D-02 :DIRP : |BROYD|= 0.591D-04 |PRATT|= 0.497D-04 ANGLE= 135.0 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.256D-03 ANGLE= 139.7 DEGREES MSEC1 MIXING SCHEME WITH 0.054 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545786 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522120 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512219 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299576 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.062 0.000 0.000 -151.062 partial forces :FOR003: 3.ATOM 15.313 0.000 0.000 -15.313 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 -151.062 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.313 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 -151.062000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.313000000 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 = 0.34252E+00 :EFG001: EFG = 0.46207 *10**21 V / m**2 V20 TOT/SRF= 0.40017 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23104 0.00000 0.00000 -0.23104 0.00000 0.00000 0.00000 -0.23104 0.00000 0.00000 -0.23104 0.00000 0.00000 0.00000 0.46207 0.00000 0.00000 0.46207 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59333 *10**21 V / m**2 V20 TOT/SRF= -3.97794 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29667 0.00000 0.00000 2.29667 0.00000 0.00000 0.00000 2.29667 0.00000 0.00000 2.29667 0.00000 0.00000 0.00000 -4.59333 0.00000 0.00000 -4.59333 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10760 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10760 0.00000 0.00000 -0.10760 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.902 0.000 0.000 -701.902 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.315 0.000 0.000 -15.315 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401523E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401523E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047637E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047637E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556801E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556801E-02 :DEN : DENSITY INTEGRALS = -5974.766292 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54208 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07606 0.54208 -0.46602 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522666 -3.5522666 -3.5442864 -3.5442864 -3.5426797 :EIG00006: -3.5408701 -2.9731930 -2.9728253 -2.1773458 -2.1772933 :EIG00011: -2.1767543 -2.1765994 -2.1758881 -2.1758881 -2.1757563 :EIG00016: -2.1757563 -2.1747884 -2.1747509 -0.4962465 -0.3967134 :EIG00021: -0.0044136 0.0916199 0.1379217 0.1379217 0.1730093 :EIG00026: 0.2340681 0.2340681 0.2736491 0.2927278 0.3475433 :EIG00031: 0.3563047 0.3563047 0.3945882 0.4766795 0.5779222 :EIG00036: 0.5779222 0.6147285 0.7289656 0.7628419 0.8250512 :EIG00041: 0.8250512 0.8257836 0.9272202 1.0980768 1.1368504 :EIG00046: 1.1368504 1.1625360 1.2070724 1.2198577 1.2198577 :EIG00051: 1.3343372 1.3741206 1.5010650 1.5085721 1.5085721 :EIG00056: 1.6338666 1.6338666 1.6412278 1.7081357 1.7081357 :EIG00061: 1.7565449 1.7741843 1.8150080 1.9704037 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124245 0.178335 2.00000000 :BAN00025: 25 0.140300 0.206692 2.00000000 :BAN00026: 26 0.181370 0.244948 2.00000000 :BAN00027: 27 0.208316 0.250285 2.00000000 :BAN00028: 28 0.216056 0.296858 2.00000000 :BAN00029: 29 0.222545 0.315596 2.00000000 :BAN00030: 30 0.231440 0.347544 1.95335537 :BAN00031: 31 0.286570 0.366010 1.89415189 :BAN00032: 32 0.286633 0.370047 1.86357700 :BAN00033: 33 0.322212 0.460021 0.17756120 :BAN00034: 34 0.322973 0.484499 0.11135454 :BAN00035: 35 0.402997 0.577922 0.00000000 :BAN00036: 36 0.403032 0.578058 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816277 0.00000000 :BAN00039: 39 0.691219 0.862982 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43140 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153411 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2217 0.0303 2.1454 4.3358 0.0000 1.3401 1.2486 1.2231 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1509 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.417647 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851775 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6077 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629609 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3114 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129491 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520528505 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444966148 Ry :2S 001: 2S -59.371644482 Ry :2PP001: 2P* -51.073606013 Ry :2P 001: 2P -50.156204466 Ry :3S 001: 3S -6.039793593 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.838 0.000 0.000 550.838 :1S 002: 1S -860.281509601 Ry :2S 002: 2S -108.413565468 Ry :2PP002: 2P* -96.770162601 Ry :2P 002: 2P -94.082872378 Ry :3S 002: 3S -13.170326699 Ry :3PP002: 3P* -9.259275284 Ry :3P 002: 3P -8.890220193 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983082 0.000000 14883.114164 14889.097246 :RTO002: 2 39.161802 0.000000 34991.579106 35030.740907 :RTO003: 3 13.990080 0.000000 0.000000 13.990080 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7511595 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1526036 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510619 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192043 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545786 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522120 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512219 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002735 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000663 :DIS : CHARGE DISTANCE ( 0.0002735 for atom 1 spin 1) 0.0001627 :BIG check (qbig,qrms,qtot) 0.912D-04 0.130D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000550 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000983 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 396 :INFO : Reduction 1.0552 Expected 0.0100 Next 0.1672 All 1.0486 :INFO : Bounds 0.519D-01 0.200D+00 0.598D+00 0.519D-01 :DIRM : MEMORY 8/8 RESCALE 4.638 RED 1.055 PRED 0.010 NEXT 0.167 :INFO : DMIXM and Projections 0.519D-01 0.167D+00 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.548D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.284D-02 |PRATT|= 0.257D-03 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.052 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545761 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522884 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511838 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192398 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299580 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.064 0.000 0.000 -151.064 partial forces :FOR003: 3.ATOM 15.315 0.000 0.000 -15.315 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 -151.064 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.315 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 -151.064000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.315000000 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 = 0.34257E+00 :EFG001: EFG = 0.44514 *10**21 V / m**2 V20 TOT/SRF= 0.38550 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22257 0.00000 0.00000 -0.22257 0.00000 0.00000 0.00000 -0.22257 0.00000 0.00000 -0.22257 0.00000 0.00000 0.00000 0.44514 0.00000 0.00000 0.44514 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60977 *10**21 V / m**2 V20 TOT/SRF= -3.99218 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30489 0.00000 0.00000 2.30489 0.00000 0.00000 0.00000 2.30489 0.00000 0.00000 2.30489 0.00000 0.00000 0.00000 -4.60977 0.00000 0.00000 -4.60977 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10774 *10**21 V / m**2 V20 TOT/SRF= -0.09330 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10774 0.00000 0.00000 -0.10774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.187 0.000 0.000 -701.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.297 0.000 0.000 -15.297 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399101E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399101E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043856E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4043856E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558026E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558026E-02 :DEN : DENSITY INTEGRALS = -5974.767814 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37074 -0.60354 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522606 -3.5522606 -3.5442804 -3.5442804 -3.5425482 :EIG00006: -3.5407384 -2.9732125 -2.9728448 -2.1773534 -2.1773008 :EIG00011: -2.1767620 -2.1766072 -2.1758924 -2.1758924 -2.1757606 :EIG00016: -2.1757606 -2.1747911 -2.1747536 -0.4962360 -0.3967065 :EIG00021: -0.0044053 0.0916200 0.1379732 0.1379732 0.1730121 :EIG00026: 0.2341011 0.2341011 0.2737221 0.2928198 0.3475352 :EIG00031: 0.3563542 0.3563542 0.3945859 0.4766812 0.5779475 :EIG00036: 0.5779475 0.6147359 0.7289671 0.7628777 0.8250471 :EIG00041: 0.8250471 0.8258152 0.9272261 1.0980653 1.1368566 :EIG00046: 1.1368566 1.1625560 1.2070767 1.2198608 1.2198608 :EIG00051: 1.3343372 1.3741315 1.5010559 1.5085692 1.5085692 :EIG00056: 1.6338644 1.6338644 1.6412504 1.7081529 1.7081529 :EIG00061: 1.7565704 1.7742125 1.8150088 1.9703963 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124251 0.178348 2.00000000 :BAN00025: 25 0.140333 0.206732 2.00000000 :BAN00026: 26 0.181391 0.244989 2.00000000 :BAN00027: 27 0.208330 0.250313 2.00000000 :BAN00028: 28 0.216109 0.296944 2.00000000 :BAN00029: 29 0.222560 0.315661 2.00000000 :BAN00030: 30 0.231450 0.347536 1.95329383 :BAN00031: 31 0.286624 0.366057 1.89447085 :BAN00032: 32 0.286677 0.370093 1.86352885 :BAN00033: 33 0.322286 0.460049 0.17735014 :BAN00034: 34 0.323046 0.484504 0.11135632 :BAN00035: 35 0.403042 0.577948 0.00000000 :BAN00036: 36 0.403077 0.578083 0.00000000 :BAN00037: 37 0.614736 0.793158 0.00000000 :BAN00038: 38 0.626986 0.816283 0.00000000 :BAN00039: 39 0.691236 0.862993 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153092 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3398 1.2490 1.2233 2.4094 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0972 0.4151 0.1352 6.1506 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.455901 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851887 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629775 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619268 :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 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129511 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519336674 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9433417317 = 26.1212984668 sum_i Sigma_oo(i)*n(i)/2= 81.5883528162 *n/2= 81.5623622222 :EORB -0.678983548096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444954286 Ry :2S 001: 2S -59.371622537 Ry :2PP001: 2P* -51.073585611 Ry :2P 001: 2P -50.156183919 Ry :3S 001: 3S -6.039746480 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.210 0.000 0.000 550.210 :1S 002: 1S -860.281514292 Ry :2S 002: 2S -108.413569440 Ry :2PP002: 2P* -96.770166619 Ry :2P 002: 2P -94.082876386 Ry :3S 002: 3S -13.170332289 Ry :3PP002: 3P* -9.259280874 Ry :3P 002: 3P -8.890225817 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982787 0.000000 14883.116585 14889.099372 :RTO002: 2 39.162044 0.000000 34991.576449 35030.738492 :RTO003: 3 13.990159 0.000000 0.000000 13.990159 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514470 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522838 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511739 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192683 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545761 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522884 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511838 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192398 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000117 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000251 :DIS : CHARGE DISTANCE ( 0.0000251 for atom 3 spin 1) 0.0000159 :BIG check (qbig,qrms,qtot) 0.835D-05 0.121D-04 0.159D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000287 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000105 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.388D+01 :INFO : Number of Memory Steps 8 Skipping 397 :INFO : Reduction 0.3769 Expected 0.1672 Next 0.9903 All 0.1404 :INFO : Bounds 0.104D+00 0.200D+00 0.101D+00 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.878 RED 0.377 PRED 0.167 NEXT 0.990 :INFO : DMIXM and Projections 0.101D+00 0.990D+00 :DIRP : |BROYD|= 0.554D-04 |PRATT|= 0.466D-04 ANGLE= 6.5 DEGREES :DIRB : |BROYD|= 0.838D-04 |PRATT|= 0.698D-04 ANGLE= 15.1 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545695 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522885 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511835 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192433 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.299513 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.977 0.000 0.000 -150.977 partial forces :FOR003: 3.ATOM 15.297 0.000 0.000 -15.297 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.977 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.297 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.977000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.297000000 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 = 0.34257E+00 :EFG001: EFG = 0.44373 *10**21 V / m**2 V20 TOT/SRF= 0.38428 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22186 0.00000 0.00000 -0.22186 0.00000 0.00000 0.00000 -0.22186 0.00000 0.00000 -0.22186 0.00000 0.00000 0.00000 0.44373 0.00000 0.00000 0.44373 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60868 *10**21 V / m**2 V20 TOT/SRF= -3.99123 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30434 0.00000 0.00000 2.30434 0.00000 0.00000 0.00000 2.30434 0.00000 0.00000 2.30434 0.00000 0.00000 0.00000 -4.60868 0.00000 0.00000 -4.60868 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10773 *10**21 V / m**2 V20 TOT/SRF= -0.09330 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10773 0.00000 0.00000 -0.10773 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.187 0.000 0.000 -701.187 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.302 0.000 0.000 -15.302 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044008E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044008E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557870E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557870E-02 :DEN : DENSITY INTEGRALS = -5974.767531 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37074 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522629 -3.5522629 -3.5442826 -3.5442826 -3.5425493 :EIG00006: -3.5407395 -2.9732118 -2.9728442 -2.1773560 -2.1773034 :EIG00011: -2.1767646 -2.1766097 -2.1758952 -2.1758952 -2.1757634 :EIG00016: -2.1757634 -2.1747940 -2.1747565 -0.4962373 -0.3967080 :EIG00021: -0.0044063 0.0916187 0.1379717 0.1379717 0.1730102 :EIG00026: 0.2340997 0.2340997 0.2737207 0.2928183 0.3475331 :EIG00031: 0.3563529 0.3563529 0.3945836 0.4766797 0.5779460 :EIG00036: 0.5779460 0.6147346 0.7289658 0.7628764 0.8250463 :EIG00041: 0.8250463 0.8258138 0.9272253 1.0980645 1.1368558 :EIG00046: 1.1368558 1.1625542 1.2070750 1.2198596 1.2198596 :EIG00051: 1.3343360 1.3741304 1.5010553 1.5085682 1.5085682 :EIG00056: 1.6338637 1.6338637 1.6412498 1.7081519 1.7081519 :EIG00061: 1.7565688 1.7742117 1.8150076 1.9703955 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178347 2.00000000 :BAN00025: 25 0.140332 0.206730 2.00000000 :BAN00026: 26 0.181389 0.244987 2.00000000 :BAN00027: 27 0.208328 0.250311 2.00000000 :BAN00028: 28 0.216107 0.296942 2.00000000 :BAN00029: 29 0.222559 0.315660 2.00000000 :BAN00030: 30 0.231449 0.347534 1.95329363 :BAN00031: 31 0.286622 0.366055 1.89447675 :BAN00032: 32 0.286676 0.370091 1.86353048 :BAN00033: 33 0.322284 0.460047 0.17734970 :BAN00034: 34 0.323045 0.484503 0.11135615 :BAN00035: 35 0.403041 0.577946 0.00000000 :BAN00036: 36 0.403075 0.578081 0.00000000 :BAN00037: 37 0.614735 0.793157 0.00000000 :BAN00038: 38 0.626985 0.816281 0.00000000 :BAN00039: 39 0.691235 0.862992 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152777 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3395 1.2496 1.2237 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.507337 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852006 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1386 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628309 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619320 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519006555 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444955976 Ry :2S 001: 2S -59.371624519 Ry :2PP001: 2P* -51.073587570 Ry :2P 001: 2P -50.156185879 Ry :3S 001: 3S -6.039748341 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.226 0.000 0.000 550.226 :1S 002: 1S -860.281518350 Ry :2S 002: 2S -108.413573192 Ry :2PP002: 2P* -96.770170429 Ry :2P 002: 2P -94.082880189 Ry :3S 002: 3S -13.170335121 Ry :3PP002: 3P* -9.259283695 Ry :3P 002: 3P -8.890228618 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983003 0.000000 14883.116303 14889.099306 :RTO002: 2 39.162999 0.000000 34991.576971 35030.739970 :RTO003: 3 13.990160 0.000000 0.000000 13.990160 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517359 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519696 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512922 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193198 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545695 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522885 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511835 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192433 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002227 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000982 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000709 :DIS : CHARGE DISTANCE ( 0.0002227 for atom 1 spin 1) 0.0001306 :BIG check (qbig,qrms,qtot) 0.742D-04 0.104D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000421 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000694 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 398 :INFO : Reduction 4.8029 Expected 0.9903 Next 0.1690 All 5.0466 :INFO : Bounds 0.505D-01 0.200D+00 0.592D+00 0.505D-01 :DIRM : MEMORY 8/8 RESCALE 3.864 RED 4.803 PRED 0.990 NEXT 0.169 :INFO : DMIXM and Projections 0.505D-01 0.169D+00 :DIRP : |BROYD|= 0.866D-04 |PRATT|= 0.340D-04 ANGLE= 54.2 DEGREES :DIRB : |BROYD|= 0.287D-03 |PRATT|= 0.176D-03 ANGLE= 53.1 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545753 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522790 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192458 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303007 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.961 0.000 0.000 -150.961 partial forces :FOR003: 3.ATOM 15.302 0.000 0.000 -15.302 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 -150.961 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.302 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 -150.961000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.302000000 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 = 0.34257E+00 :EFG001: EFG = 0.44631 *10**21 V / m**2 V20 TOT/SRF= 0.38652 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22316 0.00000 0.00000 -0.22316 0.00000 0.00000 0.00000 -0.22316 0.00000 0.00000 -0.22316 0.00000 0.00000 0.00000 0.44631 0.00000 0.00000 0.44631 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60737 *10**21 V / m**2 V20 TOT/SRF= -3.99010 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30368 0.00000 0.00000 2.30368 0.00000 0.00000 0.00000 2.30368 0.00000 0.00000 2.30368 0.00000 0.00000 0.00000 -4.60737 0.00000 0.00000 -4.60737 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10772 *10**21 V / m**2 V20 TOT/SRF= -0.09329 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10772 0.00000 0.00000 -0.10772 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.301 0.000 0.000 -701.301 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.299 0.000 0.000 -15.299 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399425E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399425E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044349E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044349E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557800E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557800E-02 :DEN : DENSITY INTEGRALS = -5974.767447 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37074 -0.60353 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522634 -3.5522634 -3.5442831 -3.5442831 -3.5425646 :EIG00006: -3.5407548 -2.9732091 -2.9728414 -2.1773540 -2.1773015 :EIG00011: -2.1767627 -2.1766078 -2.1758935 -2.1758935 -2.1757617 :EIG00016: -2.1757617 -2.1747925 -2.1747550 -0.4962383 -0.3967083 :EIG00021: -0.0044068 0.0916186 0.1379658 0.1379658 0.1730098 :EIG00026: 0.2340961 0.2340961 0.2737127 0.2928078 0.3475341 :EIG00031: 0.3563473 0.3563473 0.3945841 0.4766804 0.5779436 :EIG00036: 0.5779436 0.6147343 0.7289657 0.7628729 0.8250473 :EIG00041: 0.8250473 0.8258108 0.9272251 1.0980668 1.1368555 :EIG00046: 1.1368555 1.1625531 1.2070756 1.2198599 1.2198599 :EIG00051: 1.3343367 1.3741295 1.5010565 1.5085692 1.5085692 :EIG00056: 1.6338645 1.6338645 1.6412468 1.7081502 1.7081502 :EIG00061: 1.7565669 1.7742086 1.8150081 1.9703972 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178346 2.00000000 :BAN00025: 25 0.140329 0.206726 2.00000000 :BAN00026: 26 0.181387 0.244983 2.00000000 :BAN00027: 27 0.208327 0.250308 2.00000000 :BAN00028: 28 0.216101 0.296932 2.00000000 :BAN00029: 29 0.222557 0.315652 2.00000000 :BAN00030: 30 0.231448 0.347535 1.95329956 :BAN00031: 31 0.286616 0.366050 1.89443869 :BAN00032: 32 0.286671 0.370086 1.86353529 :BAN00033: 33 0.322276 0.460044 0.17737162 :BAN00034: 34 0.323036 0.484503 0.11135484 :BAN00035: 35 0.403036 0.577944 0.00000000 :BAN00036: 36 0.403070 0.578079 0.00000000 :BAN00037: 37 0.614734 0.793156 0.00000000 :BAN00038: 38 0.626985 0.816281 0.00000000 :BAN00039: 39 0.691234 0.862991 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152819 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3395 1.2495 1.2237 2.4084 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.502822 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851991 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1386 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628266 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519113031 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957175 Ry :2S 001: 2S -59.371626711 Ry :2PP001: 2P* -51.073589594 Ry :2P 001: 2P -50.156187920 Ry :3S 001: 3S -6.039753684 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.308 0.000 0.000 550.308 :1S 002: 1S -860.281516010 Ry :2S 002: 2S -108.413571085 Ry :2PP002: 2P* -96.770168288 Ry :2P 002: 2P -94.082878052 Ry :3S 002: 3S -13.170333303 Ry :3PP002: 3P* -9.259281882 Ry :3P 002: 3P -8.890226811 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983043 0.000000 14883.116169 14889.099213 :RTO002: 2 39.162966 0.000000 34991.576974 35030.739940 :RTO003: 3 13.990148 0.000000 0.000000 13.990148 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516999 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520108 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512772 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193115 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545753 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522790 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192458 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001885 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000810 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000611 :DIS : CHARGE DISTANCE ( 0.0001885 for atom 1 spin 1) 0.0001102 :BIG check (qbig,qrms,qtot) 0.628D-04 0.874D-04 0.110D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000370 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000595 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 399 :INFO : Reduction 0.8681 Expected 0.1690 Next 0.1653 All 0.8582 :INFO : Bounds 0.588D-01 0.200D+00 0.605D+00 0.588D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 0.868 PRED 0.169 NEXT 0.165 :INFO : DMIXM and Projections 0.588D-01 0.165D+00 :DIRP : |BROYD|= 0.117D-03 |PRATT|= 0.347D-04 ANGLE= 85.6 DEGREES :DIRB : |BROYD|= 0.350D-03 |PRATT|= 0.176D-03 ANGLE= 130.0 DEGREES MSEC1 MIXING SCHEME WITH 0.059 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545379 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511857 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192529 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303016 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.993 0.000 0.000 -150.993 partial forces :FOR003: 3.ATOM 15.299 0.000 0.000 -15.299 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 -150.993 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.299 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 -150.993000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.299000000 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 = 0.34257E+00 :EFG001: EFG = 0.43947 *10**21 V / m**2 V20 TOT/SRF= 0.38059 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21973 0.00000 0.00000 -0.21973 0.00000 0.00000 0.00000 -0.21973 0.00000 0.00000 -0.21973 0.00000 0.00000 0.00000 0.43947 0.00000 0.00000 0.43947 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60560 *10**21 V / m**2 V20 TOT/SRF= -3.98856 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30280 0.00000 0.00000 2.30280 0.00000 0.00000 0.00000 2.30280 0.00000 0.00000 2.30280 0.00000 0.00000 0.00000 -4.60560 0.00000 0.00000 -4.60560 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.997 0.000 0.000 -700.997 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.331 0.000 0.000 -15.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399785E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399785E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557481E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557481E-02 :DEN : DENSITY INTEGRALS = -5974.767000 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54203 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54203 -0.46601 v5,v5c,v5x -1.37073 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522655 -3.5522655 -3.5442853 -3.5442853 -3.5425465 :EIG00006: -3.5407367 -2.9732147 -2.9728471 -2.1773615 -2.1773090 :EIG00011: -2.1767701 -2.1766152 -2.1759015 -2.1759015 -2.1757697 :EIG00016: -2.1757697 -2.1748007 -2.1747632 -0.4962388 -0.3967108 :EIG00021: -0.0044089 0.0916183 0.1379716 0.1379716 0.1730090 :EIG00026: 0.2340987 0.2340987 0.2737198 0.2928188 0.3475311 :EIG00031: 0.3563526 0.3563526 0.3945804 0.4766750 0.5779432 :EIG00036: 0.5779432 0.6147319 0.7289650 0.7628734 0.8250431 :EIG00041: 0.8250431 0.8258110 0.9272229 1.0980587 1.1368535 :EIG00046: 1.1368535 1.1625481 1.2070686 1.2198562 1.2198562 :EIG00051: 1.3343321 1.3741284 1.5010537 1.5085642 1.5085642 :EIG00056: 1.6338609 1.6338609 1.6412521 1.7081500 1.7081500 :EIG00061: 1.7565638 1.7742115 1.8150037 1.9703902 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178344 2.00000000 :BAN00025: 25 0.140330 0.206728 2.00000000 :BAN00026: 26 0.181388 0.244987 2.00000000 :BAN00027: 27 0.208326 0.250310 2.00000000 :BAN00028: 28 0.216107 0.296943 2.00000000 :BAN00029: 29 0.222559 0.315659 2.00000000 :BAN00030: 30 0.231448 0.347532 1.95329410 :BAN00031: 31 0.286623 0.366055 1.89448643 :BAN00032: 32 0.286676 0.370091 1.86352878 :BAN00033: 33 0.322285 0.460045 0.17734992 :BAN00034: 34 0.323045 0.484499 0.11135831 :BAN00035: 35 0.403039 0.577943 0.00000000 :BAN00036: 36 0.403073 0.578079 0.00000000 :BAN00037: 37 0.614732 0.793153 0.00000000 :BAN00038: 38 0.626980 0.816280 0.00000000 :BAN00039: 39 0.691233 0.862991 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152755 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2211 0.0303 2.1455 4.3358 0.0000 1.3395 1.2496 1.2237 2.4083 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.509034 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852016 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1386 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628466 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519182572 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444958671 Ry :2S 001: 2S -59.371628013 Ry :2PP001: 2P* -51.073591037 Ry :2P 001: 2P -50.156189348 Ry :3S 001: 3S -6.039749421 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.163 0.000 0.000 550.163 :1S 002: 1S -860.281527903 Ry :2S 002: 2S -108.413581930 Ry :2PP002: 2P* -96.770179321 Ry :2P 002: 2P -94.082889062 Ry :3S 002: 3S -13.170341369 Ry :3PP002: 3P* -9.259289918 Ry :3P 002: 3P -8.890234791 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982967 0.000000 14883.115508 14889.098475 :RTO002: 2 39.163025 0.000000 34991.578641 35030.741666 :RTO003: 3 13.990176 0.000000 0.000000 13.990176 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517495 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519473 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193249 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545379 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511857 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192529 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002425 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001042 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000673 :DIS : CHARGE DISTANCE ( 0.0002425 for atom 1 spin 1) 0.0001380 :BIG check (qbig,qrms,qtot) 0.808D-04 0.111D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000413 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000736 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 400 :INFO : Reduction 1.1782 Expected 0.1653 Next 0.1250 All 1.2325 :INFO : Bounds 0.477D-01 0.200D+00 0.800D+00 0.477D-01 :DIRM : MEMORY 8/8 RESCALE 3.842 RED 1.178 PRED 0.165 NEXT 0.125 :INFO : DMIXM and Projections 0.477D-01 0.125D+00 :DIRP : |BROYD|= 0.579D-04 |PRATT|= 0.314D-04 ANGLE= 112.3 DEGREES :DIRB : |BROYD|= 0.235D-03 |PRATT|= 0.176D-03 ANGLE= 137.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545156 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523013 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192562 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303001 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.834 0.000 0.000 -150.834 partial forces :FOR003: 3.ATOM 15.331 0.000 0.000 -15.331 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 -150.834 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.331 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 -150.834000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.331000000 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 = 0.34258E+00 :EFG001: EFG = 0.43519 *10**21 V / m**2 V20 TOT/SRF= 0.37689 -0.01035 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21760 0.00000 0.00000 -0.21760 0.00000 0.00000 0.00000 -0.21760 0.00000 0.00000 -0.21760 0.00000 0.00000 0.00000 0.43519 0.00000 0.00000 0.43519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60497 *10**21 V / m**2 V20 TOT/SRF= -3.98802 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30248 0.00000 0.00000 2.30248 0.00000 0.00000 0.00000 2.30248 0.00000 0.00000 2.30248 0.00000 0.00000 0.00000 -4.60497 0.00000 0.00000 -4.60497 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.810 0.000 0.000 -700.810 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.349 0.000 0.000 -15.349 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400004E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400004E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557344E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557344E-02 :DEN : DENSITY INTEGRALS = -5974.766812 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54202 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07601 0.54202 -0.46601 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522674 -3.5522674 -3.5442872 -3.5442872 -3.5425336 :EIG00006: -3.5407238 -2.9732183 -2.9728507 -2.1773649 -2.1773124 :EIG00011: -2.1767736 -2.1766187 -2.1759052 -2.1759052 -2.1757734 :EIG00016: -2.1757734 -2.1748045 -2.1747670 -0.4962387 -0.3967117 :EIG00021: -0.0044099 0.0916178 0.1379760 0.1379760 0.1730080 :EIG00026: 0.2341010 0.2341010 0.2737253 0.2928268 0.3475285 :EIG00031: 0.3563565 0.3563565 0.3945775 0.4766721 0.5779436 :EIG00036: 0.5779436 0.6147309 0.7289646 0.7628745 0.8250406 :EIG00041: 0.8250406 0.8258120 0.9272218 1.0980538 1.1368526 :EIG00046: 1.1368526 1.1625456 1.2070649 1.2198542 1.2198542 :EIG00051: 1.3343295 1.3741283 1.5010519 1.5085613 1.5085613 :EIG00056: 1.6338588 1.6338588 1.6412558 1.7081503 1.7081503 :EIG00061: 1.7565627 1.7742140 1.8150010 1.9703860 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178344 2.00000000 :BAN00025: 25 0.140332 0.206731 2.00000000 :BAN00026: 26 0.181389 0.244990 2.00000000 :BAN00027: 27 0.208326 0.250312 2.00000000 :BAN00028: 28 0.216112 0.296951 2.00000000 :BAN00029: 29 0.222560 0.315664 2.00000000 :BAN00030: 30 0.231449 0.347529 1.95328602 :BAN00031: 31 0.286627 0.366059 1.89451438 :BAN00032: 32 0.286680 0.370095 1.86351768 :BAN00033: 33 0.322292 0.460045 0.17732530 :BAN00034: 34 0.323052 0.484497 0.11135662 :BAN00035: 35 0.403041 0.577944 0.00000000 :BAN00036: 36 0.403076 0.578079 0.00000000 :BAN00037: 37 0.614731 0.793151 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691233 0.862992 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152716 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3394 1.2496 1.2238 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.513582 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852031 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1252 1.6079 0.1386 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628580 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619334 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519186719 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960305 Ry :2S 001: 2S -59.371629308 Ry :2PP001: 2P* -51.073592454 Ry :2P 001: 2P -50.156190753 Ry :3S 001: 3S -6.039746603 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.066 0.000 0.000 550.066 :1S 002: 1S -860.281533183 Ry :2S 002: 2S -108.413586757 Ry :2PP002: 2P* -96.770184226 Ry :2P 002: 2P -94.082893958 Ry :3S 002: 3S -13.170345062 Ry :3PP002: 3P* -9.259293600 Ry :3P 002: 3P -8.890238451 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982917 0.000000 14883.115205 14889.098122 :RTO002: 2 39.163049 0.000000 34991.579497 35030.742546 :RTO003: 3 13.990194 0.000000 0.000000 13.990194 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517809 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519081 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513173 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193337 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545156 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523013 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192562 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002767 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001180 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000726 :DIS : CHARGE DISTANCE ( 0.0002767 for atom 1 spin 1) 0.0001558 :BIG check (qbig,qrms,qtot) 0.922D-04 0.126D-03 0.156D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000457 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000834 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 401 :INFO : Reduction 1.1207 Expected 0.1250 Next 0.1096 All 1.1330 :INFO : Bounds 0.421D-01 0.200D+00 0.913D+00 0.421D-01 :DIRM : MEMORY 8/8 RESCALE 3.843 RED 1.121 PRED 0.125 NEXT 0.110 :INFO : DMIXM and Projections 0.421D-01 0.110D+00 :DIRP : |BROYD|= 0.117D-04 |PRATT|= 0.307D-04 ANGLE= 36.3 DEGREES :DIRB : |BROYD|= 0.689D-04 |PRATT|= 0.176D-03 ANGLE= 37.1 DEGREES MSEC1 MIXING SCHEME WITH 0.042 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545205 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522991 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511848 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192558 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.744 0.000 0.000 -150.744 partial forces :FOR003: 3.ATOM 15.349 0.000 0.000 -15.349 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 -150.744 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.349 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 -150.744000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.349000000 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 = 0.34258E+00 :EFG001: EFG = 0.43623 *10**21 V / m**2 V20 TOT/SRF= 0.37779 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21812 0.00000 0.00000 -0.21812 0.00000 0.00000 0.00000 -0.21812 0.00000 0.00000 -0.21812 0.00000 0.00000 0.00000 0.43623 0.00000 0.00000 0.43623 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60493 *10**21 V / m**2 V20 TOT/SRF= -3.98799 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30247 0.00000 0.00000 2.30247 0.00000 0.00000 0.00000 2.30247 0.00000 0.00000 2.30247 0.00000 0.00000 0.00000 -4.60493 0.00000 0.00000 -4.60493 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.850 0.000 0.000 -700.850 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.345 0.000 0.000 -15.345 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399936E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4399936E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044549E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044549E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557350E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557350E-02 :DEN : DENSITY INTEGRALS = -5974.766817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54202 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54202 -0.46601 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522666 -3.5522666 -3.5442864 -3.5442864 -3.5425374 :EIG00006: -3.5407276 -2.9732176 -2.9728500 -2.1773647 -2.1773122 :EIG00011: -2.1767733 -2.1766184 -2.1759049 -2.1759049 -2.1757731 :EIG00016: -2.1757731 -2.1748042 -2.1747667 -0.4962389 -0.3967117 :EIG00021: -0.0044098 0.0916181 0.1379747 0.1379747 0.1730086 :EIG00026: 0.2341002 0.2341002 0.2737236 0.2928244 0.3475295 :EIG00031: 0.3563553 0.3563553 0.3945786 0.4766725 0.5779433 :EIG00036: 0.5779433 0.6147309 0.7289648 0.7628739 0.8250411 :EIG00041: 0.8250411 0.8258114 0.9272219 1.0980548 1.1368527 :EIG00046: 1.1368527 1.1625460 1.2070655 1.2198545 1.2198545 :EIG00051: 1.3343300 1.3741281 1.5010523 1.5085619 1.5085619 :EIG00056: 1.6338592 1.6338592 1.6412548 1.7081501 1.7081501 :EIG00061: 1.7565627 1.7742131 1.8150016 1.9703869 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178344 2.00000000 :BAN00025: 25 0.140332 0.206730 2.00000000 :BAN00026: 26 0.181388 0.244989 2.00000000 :BAN00027: 27 0.208326 0.250312 2.00000000 :BAN00028: 28 0.216111 0.296948 2.00000000 :BAN00029: 29 0.222560 0.315662 2.00000000 :BAN00030: 30 0.231448 0.347530 1.95328846 :BAN00031: 31 0.286626 0.366058 1.89450237 :BAN00032: 32 0.286679 0.370094 1.86351936 :BAN00033: 33 0.322290 0.460045 0.17733276 :BAN00034: 34 0.323050 0.484498 0.11135705 :BAN00035: 35 0.403040 0.577943 0.00000000 :BAN00036: 36 0.403075 0.578079 0.00000000 :BAN00037: 37 0.614731 0.793151 0.00000000 :BAN00038: 38 0.626978 0.816279 0.00000000 :BAN00039: 39 0.691233 0.862991 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152725 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3394 1.2496 1.2238 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.512173 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852028 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1386 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628560 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519201795 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959592 Ry :2S 001: 2S -59.371628745 Ry :2PP001: 2P* -51.073591851 Ry :2P 001: 2P -50.156190154 Ry :3S 001: 3S -6.039747252 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.089 0.000 0.000 550.089 :1S 002: 1S -860.281532967 Ry :2S 002: 2S -108.413586544 Ry :2PP002: 2P* -96.770184015 Ry :2P 002: 2P -94.082893747 Ry :3S 002: 3S -13.170344813 Ry :3PP002: 3P* -9.259293350 Ry :3P 002: 3P -8.890238200 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982929 0.000000 14883.115232 14889.098161 :RTO002: 2 39.163049 0.000000 34991.579378 35030.742427 :RTO003: 3 13.990190 0.000000 0.000000 13.990190 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517737 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519167 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513145 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193316 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545205 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522991 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511848 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192558 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002688 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001153 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000710 :DIS : CHARGE DISTANCE ( 0.0002688 for atom 1 spin 1) 0.0001517 :BIG check (qbig,qrms,qtot) 0.896D-04 0.123D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000444 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000806 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.384D+01 :INFO : Number of Memory Steps 8 Skipping 402 :INFO : Reduction 0.9692 Expected 0.1096 Next 0.1098 All 0.9670 :INFO : Bounds 0.436D-01 0.200D+00 0.911D+00 0.436D-01 :DIRM : MEMORY 8/8 RESCALE 3.844 RED 0.969 PRED 0.110 NEXT 0.110 :INFO : DMIXM and Projections 0.436D-01 0.110D+00 :DIRP : |BROYD|= 0.925D-05 |PRATT|= 0.308D-04 ANGLE= 120.6 DEGREES :DIRB : |BROYD|= 0.434D-04 |PRATT|= 0.176D-03 ANGLE= 145.0 DEGREES MSEC1 MIXING SCHEME WITH 0.044 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545183 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523002 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511844 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192563 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302995 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.761 0.000 0.000 -150.761 partial forces :FOR003: 3.ATOM 15.345 0.000 0.000 -15.345 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 -150.761 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.345 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 -150.761000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.345000000 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 = 0.34258E+00 :EFG001: EFG = 0.43557 *10**21 V / m**2 V20 TOT/SRF= 0.37722 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21779 0.00000 0.00000 -0.21779 0.00000 0.00000 0.00000 -0.21779 0.00000 0.00000 -0.21779 0.00000 0.00000 0.00000 0.43557 0.00000 0.00000 0.43557 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60490 *10**21 V / m**2 V20 TOT/SRF= -3.98796 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30245 0.00000 0.00000 2.30245 0.00000 0.00000 0.00000 2.30245 0.00000 0.00000 2.30245 0.00000 0.00000 0.00000 -4.60490 0.00000 0.00000 -4.60490 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.846 0.000 0.000 -700.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.346 0.000 0.000 -15.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400010E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400010E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044555E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044555E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557341E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557341E-02 :DEN : DENSITY INTEGRALS = -5974.766808 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54202 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07601 0.54202 -0.46601 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522671 -3.5522671 -3.5442869 -3.5442869 -3.5425350 :EIG00006: -3.5407251 -2.9732174 -2.9728498 -2.1773652 -2.1773126 :EIG00011: -2.1767738 -2.1766189 -2.1759054 -2.1759054 -2.1757736 :EIG00016: -2.1757736 -2.1748047 -2.1747672 -0.4962390 -0.3967119 :EIG00021: -0.0044098 0.0916178 0.1379753 0.1379753 0.1730081 :EIG00026: 0.2341005 0.2341005 0.2737247 0.2928259 0.3475288 :EIG00031: 0.3563560 0.3563560 0.3945779 0.4766723 0.5779435 :EIG00036: 0.5779435 0.6147308 0.7289646 0.7628742 0.8250409 :EIG00041: 0.8250409 0.8258117 0.9272219 1.0980545 1.1368527 :EIG00046: 1.1368527 1.1625458 1.2070652 1.2198543 1.2198543 :EIG00051: 1.3343297 1.3741281 1.5010521 1.5085617 1.5085617 :EIG00056: 1.6338591 1.6338591 1.6412552 1.7081502 1.7081502 :EIG00061: 1.7565627 1.7742135 1.8150013 1.9703866 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178344 2.00000000 :BAN00025: 25 0.140332 0.206730 2.00000000 :BAN00026: 26 0.181388 0.244989 2.00000000 :BAN00027: 27 0.208326 0.250312 2.00000000 :BAN00028: 28 0.216111 0.296950 2.00000000 :BAN00029: 29 0.222560 0.315663 2.00000000 :BAN00030: 30 0.231448 0.347530 1.95328691 :BAN00031: 31 0.286627 0.366058 1.89450998 :BAN00032: 32 0.286679 0.370094 1.86351854 :BAN00033: 33 0.322291 0.460045 0.17732787 :BAN00034: 34 0.323051 0.484498 0.11135671 :BAN00035: 35 0.403041 0.577943 0.00000000 :BAN00036: 36 0.403075 0.578079 0.00000000 :BAN00037: 37 0.614731 0.793151 0.00000000 :BAN00038: 38 0.626978 0.816279 0.00000000 :BAN00039: 39 0.691233 0.862992 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152720 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3394 1.2496 1.2238 2.4082 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.513057 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852030 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1386 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628561 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619332 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519198494 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959415 Ry :2S 001: 2S -59.371628560 Ry :2PP001: 2P* -51.073591672 Ry :2P 001: 2P -50.156189975 Ry :3S 001: 3S -6.039746795 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.088 0.000 0.000 550.088 :1S 002: 1S -860.281533414 Ry :2S 002: 2S -108.413586984 Ry :2PP002: 2P* -96.770184455 Ry :2P 002: 2P -94.082894187 Ry :3S 002: 3S -13.170345271 Ry :3PP002: 3P* -9.259293807 Ry :3P 002: 3P -8.890238658 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982924 0.000000 14883.115211 14889.098135 :RTO002: 2 39.163056 0.000000 34991.579423 35030.742479 :RTO003: 3 13.990189 0.000000 0.000000 13.990189 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517777 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519117 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513166 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193324 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545183 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523002 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511844 :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 = 0.0002728 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001176 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000714 :DIS : CHARGE DISTANCE ( 0.0002728 for atom 1 spin 1) 0.0001539 :BIG check (qbig,qrms,qtot) 0.909D-04 0.125D-03 0.154D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000451 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000824 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 403 :INFO : Reduction 1.0188 Expected 0.1098 Next 0.0505 All 1.0216 :INFO : Bounds 0.427D-01 0.200D+00 0.198D+01 0.427D-01 :DIRM : MEMORY 8/8 RESCALE 3.845 RED 1.019 PRED 0.110 NEXT 0.051 :INFO : DMIXM and Projections 0.427D-01 0.505D-01 :DIRP : |BROYD|= 0.231D-03 |PRATT|= 0.307D-04 ANGLE= 118.0 DEGREES :DIRB : |BROYD|= 0.996D-03 |PRATT|= 0.176D-03 ANGLE= 145.3 DEGREES MSEC1 MIXING SCHEME WITH 0.043 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544648 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523263 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511722 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192691 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302993 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.758 0.000 0.000 -150.758 partial forces :FOR003: 3.ATOM 15.346 0.000 0.000 -15.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.758 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.758000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.346000000 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 = 0.34259E+00 :EFG001: EFG = 0.42032 *10**21 V / m**2 V20 TOT/SRF= 0.36400 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21016 0.00000 0.00000 -0.21016 0.00000 0.00000 0.00000 -0.21016 0.00000 0.00000 -0.21016 0.00000 0.00000 0.00000 0.42032 0.00000 0.00000 0.42032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60350 *10**21 V / m**2 V20 TOT/SRF= -3.98675 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30175 0.00000 0.00000 2.30175 0.00000 0.00000 0.00000 2.30175 0.00000 0.00000 2.30175 0.00000 0.00000 0.00000 -4.60350 0.00000 0.00000 -4.60350 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51497E+00 :EFG003: EFG = -0.10775 *10**21 V / m**2 V20 TOT/SRF= -0.09331 -0.00533 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10775 0.00000 0.00000 -0.10775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.699 0.000 0.000 -700.699 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.372 0.000 0.000 -15.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401815E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401815E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044772E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044772E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557089E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557089E-02 :DEN : DENSITY INTEGRALS = -5974.766686 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54201 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07600 0.54201 -0.46601 v5,v5c,v5x -1.37071 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67833 -0.67548 v5,v5c,v5x 0.00285 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522738 -3.5522738 -3.5442937 -3.5442937 -3.5424764 :EIG00006: -3.5406665 -2.9732154 -2.9728477 -2.1773777 -2.1773251 :EIG00011: -2.1767862 -2.1766313 -2.1759178 -2.1759178 -2.1757860 :EIG00016: -2.1757860 -2.1748173 -2.1747798 -0.4962401 -0.3967161 :EIG00021: -0.0044092 0.0916139 0.1379922 0.1379922 0.1730007 :EIG00026: 0.2341089 0.2341089 0.2737515 0.2928606 0.3475169 :EIG00031: 0.3563736 0.3563736 0.3945648 0.4766668 0.5779483 :EIG00036: 0.5779483 0.6147284 0.7289617 0.7628822 0.8250355 :EIG00041: 0.8250355 0.8258170 0.9272221 1.0980459 1.1368517 :EIG00046: 1.1368517 1.1625417 1.2070580 1.2198501 1.2198501 :EIG00051: 1.3343231 1.3741271 1.5010487 1.5085558 1.5085558 :EIG00056: 1.6338557 1.6338557 1.6412665 1.7081537 1.7081537 :EIG00061: 1.7565628 1.7742238 1.8149957 1.9703793 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124246 0.178342 2.00000000 :BAN00025: 25 0.140340 0.206743 2.00000000 :BAN00026: 26 0.181391 0.245001 2.00000000 :BAN00027: 27 0.208325 0.250317 2.00000000 :BAN00028: 28 0.216129 0.296982 2.00000000 :BAN00029: 29 0.222564 0.315687 2.00000000 :BAN00030: 30 0.231450 0.347518 1.95325622 :BAN00031: 31 0.286645 0.366075 1.89467118 :BAN00032: 32 0.286695 0.370111 1.86349722 :BAN00033: 33 0.322319 0.460052 0.17722516 :BAN00034: 34 0.323079 0.484494 0.11135324 :BAN00035: 35 0.403053 0.577948 0.00000000 :BAN00036: 36 0.403088 0.578083 0.00000000 :BAN00037: 37 0.614728 0.793148 0.00000000 :BAN00038: 38 0.626973 0.816277 0.00000000 :BAN00039: 39 0.691237 0.862993 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152578 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2209 0.0303 2.1455 4.3357 0.0000 1.3393 1.2498 1.2239 2.4079 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0708 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1501 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.532992 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852090 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1252 1.6080 0.1386 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.628589 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619357 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129450 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519070779 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444949842 Ry :2S 001: 2S -59.371618975 Ry :2PP001: 2P* -51.073582186 Ry :2P 001: 2P -50.156180477 Ry :3S 001: 3S -6.039732022 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.021 0.000 0.000 550.021 :1S 002: 1S -860.281547067 Ry :2S 002: 2S -108.413600167 Ry :2PP002: 2P* -96.770197682 Ry :2P 002: 2P -94.082907410 Ry :3S 002: 3S -13.170358024 Ry :3PP002: 3P* -9.259306527 Ry :3P 002: 3P -8.890251358 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982794 0.000000 14883.114624 14889.097418 :RTO002: 2 39.163250 0.000000 34991.580627 35030.743878 :RTO003: 3 13.990175 0.000000 0.000000 13.990175 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518918 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517706 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513765 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193566 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544648 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523263 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511722 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192691 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003847 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001823 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000837 :DIS : CHARGE DISTANCE ( 0.0003847 for atom 1 spin 1) 0.0002169 :BIG check (qbig,qrms,qtot) 0.128D-03 0.177D-03 0.217D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000637 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001252 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.386D+01 :INFO : Number of Memory Steps 8 Skipping 404 :INFO : Reduction 1.4666 Expected 0.0505 Next 0.0421 All 1.5164 :INFO : Bounds 0.281D-01 0.200D+00 0.238D+01 0.281D-01 :DIRM : MEMORY 8/8 RESCALE 3.857 RED 1.467 PRED 0.051 NEXT 0.042 :INFO : DMIXM and Projections 0.281D-01 0.421D-01 :DIRP : |BROYD|= 0.390D-04 |PRATT|= 0.286D-04 ANGLE= 86.2 DEGREES :DIRB : |BROYD|= 0.841D-04 |PRATT|= 0.176D-03 ANGLE= 67.7 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523258 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511742 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192662 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302963 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.678 0.000 0.000 -150.678 partial forces :FOR003: 3.ATOM 15.372 0.000 0.000 -15.372 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 -150.678 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.372 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 -150.678000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.372000000 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 = 0.34260E+00 :EFG001: EFG = 0.42193 *10**21 V / m**2 V20 TOT/SRF= 0.36540 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21097 0.00000 0.00000 -0.21097 0.00000 0.00000 0.00000 -0.21097 0.00000 0.00000 -0.21097 0.00000 0.00000 0.00000 0.42193 0.00000 0.00000 0.42193 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60424 *10**21 V / m**2 V20 TOT/SRF= -3.98739 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30212 0.00000 0.00000 2.30212 0.00000 0.00000 0.00000 2.30212 0.00000 0.00000 2.30212 0.00000 0.00000 0.00000 -4.60424 0.00000 0.00000 -4.60424 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51497E+00 :EFG003: EFG = -0.10776 *10**21 V / m**2 V20 TOT/SRF= -0.09332 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05388 0.00000 0.00000 0.05388 0.00000 0.00000 0.00000 0.05388 0.00000 0.00000 0.05388 0.00000 0.00000 0.00000 -0.10776 0.00000 0.00000 -0.10776 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.651 0.000 0.000 -700.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.371 0.000 0.000 -15.371 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401756E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401756E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044709E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044709E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557235E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557235E-02 :DEN : DENSITY INTEGRALS = -5974.766984 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54200 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07600 0.54200 -0.46601 v5,v5c,v5x -1.37071 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522712 -3.5522712 -3.5442911 -3.5442911 -3.5424769 :EIG00006: -3.5406670 -2.9732173 -2.9728496 -2.1773743 -2.1773217 :EIG00011: -2.1767828 -2.1766279 -2.1759143 -2.1759143 -2.1757825 :EIG00016: -2.1757825 -2.1748137 -2.1747762 -0.4962383 -0.3967142 :EIG00021: -0.0044084 0.0916160 0.1379937 0.1379937 0.1730033 :EIG00026: 0.2341105 0.2341105 0.2737520 0.2928613 0.3475198 :EIG00031: 0.3563748 0.3563748 0.3945677 0.4766680 0.5779495 :EIG00036: 0.5779495 0.6147298 0.7289636 0.7628830 0.8250361 :EIG00041: 0.8250361 0.8258181 0.9272227 1.0980458 1.1368524 :EIG00046: 1.1368524 1.1625426 1.2070592 1.2198511 1.2198511 :EIG00051: 1.3343241 1.3741285 1.5010495 1.5085565 1.5085565 :EIG00056: 1.6338561 1.6338561 1.6412678 1.7081546 1.7081546 :EIG00061: 1.7565637 1.7742248 1.8149967 1.9703794 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124248 0.178343 2.00000000 :BAN00025: 25 0.140341 0.206744 2.00000000 :BAN00026: 26 0.181392 0.245003 2.00000000 :BAN00027: 27 0.208327 0.250319 2.00000000 :BAN00028: 28 0.216131 0.296983 2.00000000 :BAN00029: 29 0.222566 0.315688 2.00000000 :BAN00030: 30 0.231452 0.347521 1.95325818 :BAN00031: 31 0.286647 0.366076 1.89465997 :BAN00032: 32 0.286696 0.370112 1.86349628 :BAN00033: 33 0.322320 0.460053 0.17723114 :BAN00034: 34 0.323080 0.484496 0.11135444 :BAN00035: 35 0.403055 0.577950 0.00000000 :BAN00036: 36 0.403089 0.578085 0.00000000 :BAN00037: 37 0.614730 0.793149 0.00000000 :BAN00038: 38 0.626974 0.816279 0.00000000 :BAN00039: 39 0.691238 0.862994 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152575 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2209 0.0303 2.1455 4.3357 0.0000 1.3393 1.2498 1.2239 2.4080 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0708 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1501 0.2690 0.0243 0.1892 :VZZ001: EFG INSIDE SPHERE 1 = 0.532093 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852088 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4579 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1252 1.6080 0.1386 0.0581 0.2459 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.628582 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619359 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129451 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518944761 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444949270 Ry :2S 001: 2S -59.371618062 Ry :2PP001: 2P* -51.073581319 Ry :2P 001: 2P -50.156179606 Ry :3S 001: 3S -6.039730459 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.982 0.000 0.000 549.982 :1S 002: 1S -860.281542140 Ry :2S 002: 2S -108.413595603 Ry :2PP002: 2P* -96.770193051 Ry :2P 002: 2P -94.082902787 Ry :3S 002: 3S -13.170354425 Ry :3PP002: 3P* -9.259302942 Ry :3P 002: 3P -8.890247794 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982789 0.000000 14883.114859 14889.097649 :RTO002: 2 39.163203 0.000000 34991.580239 35030.743441 :RTO003: 3 13.990184 0.000000 0.000000 13.990184 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7518981 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1517674 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193589 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523258 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511742 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192662 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001790 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000882 :DIS : CHARGE DISTANCE ( 0.0003866 for atom 1 spin 1) 0.0002179 :BIG check (qbig,qrms,qtot) 0.129D-03 0.178D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000634 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0001241 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 405 :INFO : Reduction 0.9931 Expected 0.0421 Next 0.0349 All 0.9913 :INFO : Bounds 0.284D-01 0.200D+00 0.287D+01 0.284D-01 :DIRM : MEMORY 8/8 RESCALE 3.870 RED 0.993 PRED 0.042 NEXT 0.035 :INFO : DMIXM and Projections 0.284D-01 0.349D-01 :DIRP : |BROYD|= 0.122D-03 |PRATT|= 0.288D-04 ANGLE= 37.2 DEGREES :DIRB : |BROYD|= 0.598D-03 |PRATT|= 0.176D-03 ANGLE= 38.1 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545042 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523073 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511751 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192655 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302962 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.669 0.000 0.000 -150.669 partial forces :FOR003: 3.ATOM 15.371 0.000 0.000 -15.371 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 -150.669 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.371 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 -150.669000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.371000000 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 = 0.34258E+00 :EFG001: EFG = 0.42834 *10**21 V / m**2 V20 TOT/SRF= 0.37095 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.21417 0.00000 0.00000 -0.21417 0.00000 0.00000 0.00000 -0.21417 0.00000 0.00000 -0.21417 0.00000 0.00000 0.00000 0.42834 0.00000 0.00000 0.42834 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60324 *10**21 V / m**2 V20 TOT/SRF= -3.98652 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30162 0.00000 0.00000 2.30162 0.00000 0.00000 0.00000 2.30162 0.00000 0.00000 2.30162 0.00000 0.00000 0.00000 -4.60324 0.00000 0.00000 -4.60324 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10771 *10**21 V / m**2 V20 TOT/SRF= -0.09328 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 0.05386 0.00000 0.00000 0.05386 0.00000 0.00000 0.00000 -0.10771 0.00000 0.00000 -0.10771 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.015 0.000 0.000 -701.015 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.347 0.000 0.000 -15.347 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400843E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4400843E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044769E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044769E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557039E-02 :DEN : DENSITY INTEGRALS = -5974.766365 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54203 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07601 0.54203 -0.46601 v5,v5c,v5x -1.37072 -0.60352 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67548 v5,v5c,v5x 0.00286 0.67833 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522733 -3.5522733 -3.5442931 -3.5442931 -3.5425152 :EIG00006: -3.5407053 -2.9732100 -2.9728424 -2.1773750 -2.1773225 :EIG00011: -2.1767836 -2.1766287 -2.1759153 -2.1759153 -2.1757835 :EIG00016: -2.1757835 -2.1748148 -2.1747773 -0.4962432 -0.3967169 :EIG00021: -0.0044101 0.0916125 0.1379775 0.1379775 0.1730006 :EIG00026: 0.2341000 0.2341000 0.2737329 0.2928355 0.3475200 :EIG00031: 0.3563596 0.3563596 0.3945688 0.4766697 0.5779434 :EIG00036: 0.5779434 0.6147278 0.7289601 0.7628759 0.8250391 :EIG00041: 0.8250391 0.8258114 0.9272218 1.0980544 1.1368515 :EIG00046: 1.1368515 1.1625438 1.2070623 1.2198518 1.2198518 :EIG00051: 1.3343266 1.3741250 1.5010503 1.5085597 1.5085597 :EIG00056: 1.6338583 1.6338583 1.6412553 1.7081499 1.7081499 :EIG00061: 1.7565620 1.7742147 1.8149989 1.9703862 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178340 2.00000000 :BAN00025: 25 0.140332 0.206733 2.00000000 :BAN00026: 26 0.181386 0.244990 2.00000000 :BAN00027: 27 0.208322 0.250309 2.00000000 :BAN00028: 28 0.216115 0.296959 2.00000000 :BAN00029: 29 0.222558 0.315670 2.00000000 :BAN00030: 30 0.231447 0.347521 1.95327265 :BAN00031: 31 0.286630 0.366061 1.89457974 :BAN00032: 32 0.286681 0.370097 1.86351363 :BAN00033: 33 0.322298 0.460046 0.17728169 :BAN00034: 34 0.323058 0.484495 0.11135230 :BAN00035: 35 0.403043 0.577943 0.00000000 :BAN00036: 36 0.403078 0.578079 0.00000000 :BAN00037: 37 0.614728 0.793149 0.00000000 :BAN00038: 38 0.626976 0.816276 0.00000000 :BAN00039: 39 0.691234 0.862990 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152685 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3394 1.2497 1.2238 2.4081 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1353 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.520950 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852053 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4578 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1386 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628502 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619333 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1872 0.0125 0.1843 :VZZ003: EFG INSIDE SPHERE 3 = -0.129449 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519360758 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444953391 Ry :2S 001: 2S -59.371623562 Ry :2PP001: 2P* -51.073586517 Ry :2P 001: 2P -50.156184833 Ry :3S 001: 3S -6.039744182 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.207 0.000 0.000 550.207 :1S 002: 1S -860.281545169 Ry :2S 002: 2S -108.413598209 Ry :2PP002: 2P* -96.770195759 Ry :2P 002: 2P -94.082905482 Ry :3S 002: 3S -13.170355450 Ry :3PP002: 3P* -9.259303954 Ry :3P 002: 3P -8.890248775 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982910 0.000000 14883.114689 14889.097599 :RTO002: 2 39.163225 0.000000 34991.580080 35030.743305 :RTO003: 3 13.990151 0.000000 0.000000 13.990151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517997 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1518767 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513397 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193333 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545042 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523073 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511751 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192655 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002987 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001458 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000651 :DIS : CHARGE DISTANCE ( 0.0002987 for atom 1 spin 1) 0.0001699 :BIG check (qbig,qrms,qtot) 0.996D-04 0.138D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000504 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000979 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 406 :INFO : Reduction 0.7916 Expected 0.0349 Next 0.0784 All 0.7891 :INFO : Bounds 0.360D-01 0.200D+00 0.127D+01 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 4.642 RED 0.792 PRED 0.035 NEXT 0.078 :INFO : DMIXM and Projections 0.360D-01 0.784D-01 :DIRP : |BROYD|= 0.492D-03 |PRATT|= 0.348D-04 ANGLE= 32.6 DEGREES :DIRB : |BROYD|= 0.222D-02 |PRATT|= 0.177D-03 ANGLE= 34.5 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546386 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522381 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511865 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192561 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302986 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.808 0.000 0.000 -150.808 partial forces :FOR003: 3.ATOM 15.347 0.000 0.000 -15.347 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 -150.808 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.347 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 -150.808000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.347000000 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 = 0.34252E+00 :EFG001: EFG = 0.45689 *10**21 V / m**2 V20 TOT/SRF= 0.39568 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22844 0.00000 0.00000 -0.22844 0.00000 0.00000 0.00000 -0.22844 0.00000 0.00000 -0.22844 0.00000 0.00000 0.00000 0.45689 0.00000 0.00000 0.45689 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60087 *10**21 V / m**2 V20 TOT/SRF= -3.98447 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30044 0.00000 0.00000 2.30044 0.00000 0.00000 0.00000 2.30044 0.00000 0.00000 2.30044 0.00000 0.00000 0.00000 -4.60087 0.00000 0.00000 -4.60087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.166 0.000 0.000 -702.166 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.263 0.000 0.000 -15.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397783E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397783E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045082E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045082E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556758E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556758E-02 :DEN : DENSITY INTEGRALS = -5974.765315 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54211 -0.46603 v5,v5c,v5x -1.37075 -0.60354 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522686 -3.5522686 -3.5442883 -3.5442883 -3.5426540 :EIG00006: -3.5408443 -2.9731901 -2.9728224 -2.1773663 -2.1773138 :EIG00011: -2.1767750 -2.1766201 -2.1759072 -2.1759072 -2.1757754 :EIG00016: -2.1757754 -2.1748066 -2.1747691 -0.4962546 -0.3967203 :EIG00021: -0.0044134 0.0916091 0.1379248 0.1379248 0.1730025 :EIG00026: 0.2340678 0.2340678 0.2736657 0.2927453 0.3475341 :EIG00031: 0.3563098 0.3563098 0.3945856 0.4766796 0.5779255 :EIG00036: 0.5779255 0.6147250 0.7289556 0.7628523 0.8250519 :EIG00041: 0.8250519 0.8257894 0.9272205 1.0980844 1.1368504 :EIG00046: 1.1368504 1.1625497 1.2070766 1.2198575 1.2198575 :EIG00051: 1.3343385 1.3741168 1.5010569 1.5085738 1.5085738 :EIG00056: 1.6338674 1.6338674 1.6412158 1.7081363 1.7081363 :EIG00061: 1.7565573 1.7741815 1.8150104 1.9704104 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178333 2.00000000 :BAN00025: 25 0.140303 0.206698 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250284 2.00000000 :BAN00028: 28 0.216062 0.296873 2.00000000 :BAN00029: 29 0.222537 0.315608 2.00000000 :BAN00030: 30 0.231434 0.347535 1.95333758 :BAN00031: 31 0.286575 0.366013 1.89424280 :BAN00032: 32 0.286636 0.370049 1.86357244 :BAN00033: 33 0.322222 0.460024 0.17749528 :BAN00034: 34 0.322983 0.484497 0.11135191 :BAN00035: 35 0.403008 0.577925 0.00000000 :BAN00036: 36 0.403042 0.578061 0.00000000 :BAN00037: 37 0.614725 0.793152 0.00000000 :BAN00038: 38 0.626986 0.816271 0.00000000 :BAN00039: 39 0.691222 0.862977 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1455 4.3358 0.0000 1.3397 1.2493 1.2236 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0972 0.4151 0.1352 6.1505 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.477022 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851926 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628149 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1205 0.3115 0.1612 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129442 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520380230 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9322861195 = 26.1198470311 sum_i Sigma_oo(i)*n(i)/2= 81.5792738255 *n/2= 81.5781044772 :EORB -0.682922762266 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960592 Ry :2S 001: 2S -59.371635404 Ry :2PP001: 2P* -51.073597297 Ry :2P 001: 2P -50.156195719 Ry :3S 001: 3S -6.039785805 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.905 0.000 0.000 550.905 :1S 002: 1S -860.281538814 Ry :2S 002: 2S -108.413591761 Ry :2PP002: 2P* -96.770189416 Ry :2P 002: 2P -94.082899123 Ry :3S 002: 3S -13.170346984 Ry :3PP002: 3P* -9.259295490 Ry :3P 002: 3P -8.890240277 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983321 0.000000 14883.114688 14889.098009 :RTO002: 2 39.163145 0.000000 34991.578373 35030.741518 :RTO003: 3 13.990064 0.000000 0.000000 13.990064 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514803 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522449 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512130 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192515 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546386 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522381 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511865 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192561 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000106 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000222 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0000222 for atom 2 spin 1) 0.0000132 :BIG check (qbig,qrms,qtot) 0.739D-05 0.104D-04 0.132D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000107 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000059 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 407 :INFO : Reduction 0.1568 Expected 0.0784 Next 0.9842 All 0.0705 :INFO : Bounds 0.719D-01 0.200D+00 0.102D+00 0.719D-01 :DIRM : MEMORY 8/8 RESCALE 4.167 RED 0.157 PRED 0.078 NEXT 0.984 :INFO : DMIXM and Projections 0.719D-01 0.984D+00 :DIRP : |BROYD|= 0.270D-04 |PRATT|= 0.133D-04 ANGLE= 26.9 DEGREES :DIRB : |BROYD|= 0.407D-04 |PRATT|= 0.248D-04 ANGLE= 32.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546333 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522384 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511884 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192566 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303065 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.261 0.000 0.000 -151.261 partial forces :FOR003: 3.ATOM 15.263 0.000 0.000 -15.263 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 -151.261 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.263 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 -151.261000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.263000000 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 = 0.34252E+00 :EFG001: EFG = 0.45648 *10**21 V / m**2 V20 TOT/SRF= 0.39532 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22824 0.00000 0.00000 -0.22824 0.00000 0.00000 0.00000 -0.22824 0.00000 0.00000 -0.22824 0.00000 0.00000 0.00000 0.45648 0.00000 0.00000 0.45648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60041 *10**21 V / m**2 V20 TOT/SRF= -3.98408 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30021 0.00000 0.00000 2.30021 0.00000 0.00000 0.00000 2.30021 0.00000 0.00000 2.30021 0.00000 0.00000 0.00000 -4.60041 0.00000 0.00000 -4.60041 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10757 *10**21 V / m**2 V20 TOT/SRF= -0.09316 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10757 0.00000 0.00000 -0.10757 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.178 0.000 0.000 -702.178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.266 0.000 0.000 -15.266 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397793E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397793E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045170E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045170E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556694E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556694E-02 :DEN : DENSITY INTEGRALS = -5974.765448 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54211 -0.46603 v5,v5c,v5x -1.37075 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522682 -3.5522682 -3.5442878 -3.5442878 -3.5426541 :EIG00006: -3.5408444 -2.9731908 -2.9728232 -2.1773648 -2.1773123 :EIG00011: -2.1767735 -2.1766187 -2.1759059 -2.1759059 -2.1757741 :EIG00016: -2.1757741 -2.1748054 -2.1747679 -0.4962548 -0.3967203 :EIG00021: -0.0044136 0.0916091 0.1379246 0.1379246 0.1730027 :EIG00026: 0.2340677 0.2340677 0.2736655 0.2927451 0.3475345 :EIG00031: 0.3563096 0.3563096 0.3945860 0.4766794 0.5779255 :EIG00036: 0.5779255 0.6147246 0.7289555 0.7628519 0.8250516 :EIG00041: 0.8250516 0.8257890 0.9272203 1.0980840 1.1368500 :EIG00046: 1.1368500 1.1625490 1.2070762 1.2198573 1.2198573 :EIG00051: 1.3343383 1.3741166 1.5010568 1.5085736 1.5085736 :EIG00056: 1.6338671 1.6338671 1.6412154 1.7081358 1.7081358 :EIG00061: 1.7565568 1.7741810 1.8150102 1.9704100 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178332 2.00000000 :BAN00025: 25 0.140302 0.206698 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250284 2.00000000 :BAN00028: 28 0.216062 0.296873 2.00000000 :BAN00029: 29 0.222537 0.315608 2.00000000 :BAN00030: 30 0.231434 0.347535 1.95333828 :BAN00031: 31 0.286575 0.366013 1.89424003 :BAN00032: 32 0.286636 0.370049 1.86357251 :BAN00033: 33 0.322222 0.460024 0.17749679 :BAN00034: 34 0.322983 0.484497 0.11135239 :BAN00035: 35 0.403008 0.577926 0.00000000 :BAN00036: 36 0.403042 0.578061 0.00000000 :BAN00037: 37 0.614725 0.793152 0.00000000 :BAN00038: 38 0.626986 0.816271 0.00000000 :BAN00039: 39 0.691222 0.862977 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153549 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480235 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626520 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129454 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520862207 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444958698 Ry :2S 001: 2S -59.371633976 Ry :2PP001: 2P* -51.073595800 Ry :2P 001: 2P -50.156194229 Ry :3S 001: 3S -6.039785469 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.921 0.000 0.000 550.921 :1S 002: 1S -860.281535867 Ry :2S 002: 2S -108.413589223 Ry :2PP002: 2P* -96.770186802 Ry :2P 002: 2P -94.082896520 Ry :3S 002: 3S -13.170345510 Ry :3PP002: 3P* -9.259294032 Ry :3P 002: 3P -8.890238842 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983153 0.000000 14883.114538 14889.097691 :RTO002: 2 39.161568 0.000000 34991.578559 35030.740127 :RTO003: 3 13.990042 0.000000 0.000000 13.990042 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509694 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527412 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510456 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191781 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546333 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522384 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511884 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192566 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003691 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001315 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000737 :DIS : CHARGE DISTANCE ( 0.0003691 for atom 1 spin 1) 0.0001914 :BIG check (qbig,qrms,qtot) 0.123D-03 0.163D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000668 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000953 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 408 :INFO : Reduction 12.2132 Expected 0.9842 Next 0.0706 All 14.0222 :INFO : Bounds 0.360D-01 0.200D+00 0.142D+01 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 4.141 RED 12.213 PRED 0.984 NEXT 0.071 :INFO : DMIXM and Projections 0.360D-01 0.706D-01 :DIRP : |BROYD|= 0.208D-04 |PRATT|= 0.412D-04 ANGLE= 107.8 DEGREES :DIRB : |BROYD|= 0.325D-04 |PRATT|= 0.174D-03 ANGLE= 83.6 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546361 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522385 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511875 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192559 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.257 0.000 0.000 -151.257 partial forces :FOR003: 3.ATOM 15.266 0.000 0.000 -15.266 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 -151.257 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.266 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 -151.257000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.266000000 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 = 0.34252E+00 :EFG001: EFG = 0.45677 *10**21 V / m**2 V20 TOT/SRF= 0.39557 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22838 0.00000 0.00000 -0.22838 0.00000 0.00000 0.00000 -0.22838 0.00000 0.00000 -0.22838 0.00000 0.00000 0.00000 0.45677 0.00000 0.00000 0.45677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60080 *10**21 V / m**2 V20 TOT/SRF= -3.98441 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 -4.60080 0.00000 0.00000 -4.60080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.167 0.000 0.000 -702.167 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.264 0.000 0.000 -15.264 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397802E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397802E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045110E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045110E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556752E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556752E-02 :DEN : DENSITY INTEGRALS = -5974.765435 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07608 0.54211 -0.46603 v5,v5c,v5x -1.37075 -0.60354 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522681 -3.5522681 -3.5442877 -3.5442877 -3.5426531 :EIG00006: -3.5408434 -2.9731906 -2.9728230 -2.1773652 -2.1773126 :EIG00011: -2.1767739 -2.1766190 -2.1759061 -2.1759061 -2.1757743 :EIG00016: -2.1757743 -2.1748056 -2.1747681 -0.4962544 -0.3967200 :EIG00021: -0.0044133 0.0916094 0.1379252 0.1379252 0.1730029 :EIG00026: 0.2340681 0.2340681 0.2736662 0.2927459 0.3475346 :EIG00031: 0.3563102 0.3563102 0.3945861 0.4766797 0.5779258 :EIG00036: 0.5779258 0.6147250 0.7289558 0.7628524 0.8250519 :EIG00041: 0.8250519 0.8257895 0.9272206 1.0980842 1.1368504 :EIG00046: 1.1368504 1.1625496 1.2070766 1.2198576 1.2198576 :EIG00051: 1.3343385 1.3741169 1.5010570 1.5085738 1.5085738 :EIG00056: 1.6338674 1.6338674 1.6412159 1.7081363 1.7081363 :EIG00061: 1.7565573 1.7741816 1.8150104 1.9704102 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178333 2.00000000 :BAN00025: 25 0.140303 0.206698 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250285 2.00000000 :BAN00028: 28 0.216063 0.296874 2.00000000 :BAN00029: 29 0.222537 0.315608 2.00000000 :BAN00030: 30 0.231434 0.347535 1.95333777 :BAN00031: 31 0.286576 0.366013 1.89424240 :BAN00032: 32 0.286636 0.370049 1.86357217 :BAN00033: 33 0.322223 0.460025 0.17749535 :BAN00034: 34 0.322983 0.484498 0.11135232 :BAN00035: 35 0.403008 0.577926 0.00000000 :BAN00036: 36 0.403043 0.578062 0.00000000 :BAN00037: 37 0.614725 0.793152 0.00000000 :BAN00038: 38 0.626986 0.816271 0.00000000 :BAN00039: 39 0.691222 0.862977 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153547 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480476 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851760 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626503 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129454 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520850171 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959280 Ry :2S 001: 2S -59.371634259 Ry :2PP001: 2P* -51.073596126 Ry :2P 001: 2P -50.156194551 Ry :3S 001: 3S -6.039785100 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.908 0.000 0.000 550.908 :1S 002: 1S -860.281536692 Ry :2S 002: 2S -108.413589902 Ry :2PP002: 2P* -96.770187507 Ry :2P 002: 2P -94.082897221 Ry :3S 002: 3S -13.170345832 Ry :3PP002: 3P* -9.259294347 Ry :3P 002: 3P -8.890239149 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983149 0.000000 14883.114654 14889.097803 :RTO002: 2 39.161571 0.000000 34991.578391 35030.739962 :RTO003: 3 13.990041 0.000000 0.000000 13.990041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509705 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527393 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510465 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191785 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546361 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522385 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511875 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192559 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003682 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001303 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000728 :DIS : CHARGE DISTANCE ( 0.0003682 for atom 1 spin 1) 0.0001904 :BIG check (qbig,qrms,qtot) 0.123D-03 0.162D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88495 DISTAN 0.0000671 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000951 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.409D+01 :INFO : Number of Memory Steps 8 Skipping 409 :INFO : Reduction 1.0009 Expected 0.0706 Next 0.0339 All 0.9978 :INFO : Bounds 0.360D-01 0.200D+00 0.295D+01 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 4.094 RED 1.001 PRED 0.071 NEXT 0.034 :INFO : DMIXM and Projections 0.360D-01 0.339D-01 :DIRP : |BROYD|= 0.151D-03 |PRATT|= 0.410D-04 ANGLE= 68.7 DEGREES :DIRB : |BROYD|= 0.218D-03 |PRATT|= 0.174D-03 ANGLE= 94.4 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546013 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522424 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511972 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301736 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.259 0.000 0.000 -151.259 partial forces :FOR003: 3.ATOM 15.264 0.000 0.000 -15.264 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 -151.259 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.264 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 -151.259000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.264000000 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 = 0.34252E+00 :EFG001: EFG = 0.45343 *10**21 V / m**2 V20 TOT/SRF= 0.39268 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22671 0.00000 0.00000 -0.22671 0.00000 0.00000 0.00000 -0.22671 0.00000 0.00000 -0.22671 0.00000 0.00000 0.00000 0.45343 0.00000 0.00000 0.45343 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59812 *10**21 V / m**2 V20 TOT/SRF= -3.98209 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29906 0.00000 0.00000 2.29906 0.00000 0.00000 0.00000 2.29906 0.00000 0.00000 2.29906 0.00000 0.00000 0.00000 -4.59812 0.00000 0.00000 -4.59812 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.097 0.000 0.000 -702.097 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.287 0.000 0.000 -15.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397742E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397742E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045537E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045537E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556337E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556337E-02 :DEN : DENSITY INTEGRALS = -5974.765731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522687 -3.5522687 -3.5442883 -3.5442883 -3.5426542 :EIG00006: -3.5408445 -2.9731968 -2.9728292 -2.1773601 -2.1773076 :EIG00011: -2.1767688 -2.1766139 -2.1759020 -2.1759020 -2.1757702 :EIG00016: -2.1757702 -2.1748018 -2.1747643 -0.4962552 -0.3967207 :EIG00021: -0.0044158 0.0916085 0.1379241 0.1379241 0.1730023 :EIG00026: 0.2340671 0.2340671 0.2736641 0.2927444 0.3475341 :EIG00031: 0.3563088 0.3563088 0.3945853 0.4766768 0.5779247 :EIG00036: 0.5779247 0.6147226 0.7289548 0.7628495 0.8250491 :EIG00041: 0.8250491 0.8257871 0.9272182 1.0980795 1.1368477 :EIG00046: 1.1368477 1.1625442 1.2070722 1.2198552 1.2198552 :EIG00051: 1.3343366 1.3741156 1.5010553 1.5085715 1.5085715 :EIG00056: 1.6338647 1.6338647 1.6412148 1.7081333 1.7081333 :EIG00061: 1.7565532 1.7741793 1.8150074 1.9704061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124236 0.178332 2.00000000 :BAN00025: 25 0.140301 0.206696 2.00000000 :BAN00026: 26 0.181367 0.244948 2.00000000 :BAN00027: 27 0.208311 0.250284 2.00000000 :BAN00028: 28 0.216062 0.296872 2.00000000 :BAN00029: 29 0.222536 0.315607 2.00000000 :BAN00030: 30 0.231432 0.347535 1.95333874 :BAN00031: 31 0.286575 0.366012 1.89423318 :BAN00032: 32 0.286636 0.370048 1.86356920 :BAN00033: 33 0.322221 0.460023 0.17749812 :BAN00034: 34 0.322982 0.484495 0.11135299 :BAN00035: 35 0.403007 0.577925 0.00000000 :BAN00036: 36 0.403041 0.578060 0.00000000 :BAN00037: 37 0.614723 0.793149 0.00000000 :BAN00038: 38 0.626982 0.816269 0.00000000 :BAN00039: 39 0.691220 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153541 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480382 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851757 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626724 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520830047 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956525 Ry :2S 001: 2S -59.371633322 Ry :2PP001: 2P* -51.073594978 Ry :2P 001: 2P -50.156193421 Ry :3S 001: 3S -6.039785816 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.918 0.000 0.000 550.918 :1S 002: 1S -860.281526908 Ry :2S 002: 2S -108.413581523 Ry :2PP002: 2P* -96.770178871 Ry :2P 002: 2P -94.082888622 Ry :3S 002: 3S -13.170340941 Ry :3PP002: 3P* -9.259289519 Ry :3P 002: 3P -8.890234396 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983152 0.000000 14883.113772 14889.096924 :RTO002: 2 39.161502 0.000000 34991.579910 35030.741412 :RTO003: 3 13.990075 0.000000 0.000000 13.990075 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509817 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527333 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510431 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191823 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546013 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522424 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511972 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003620 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001384 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000727 :DIS : CHARGE DISTANCE ( 0.0003620 for atom 1 spin 1) 0.0001911 :BIG check (qbig,qrms,qtot) 0.121D-03 0.161D-03 0.191D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88493 DISTAN 0.0000645 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000949 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.405D+01 :INFO : Number of Memory Steps 8 Skipping 410 :INFO : Reduction 0.9801 Expected 0.0339 Next 0.0348 All 0.9964 :INFO : Bounds 0.362D-01 0.200D+00 0.287D+01 0.362D-01 :DIRM : MEMORY 8/8 RESCALE 4.052 RED 0.980 PRED 0.034 NEXT 0.035 :INFO : DMIXM and Projections 0.362D-01 0.348D-01 :DIRP : |BROYD|= 0.225D-05 |PRATT|= 0.392D-04 ANGLE= 113.1 DEGREES :DIRB : |BROYD|= 0.550D-05 |PRATT|= 0.174D-03 ANGLE= 131.4 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546007 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522425 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511975 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192597 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.179 0.000 0.000 -151.179 partial forces :FOR003: 3.ATOM 15.287 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.179 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.179000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.287000000 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 = 0.34252E+00 :EFG001: EFG = 0.45338 *10**21 V / m**2 V20 TOT/SRF= 0.39264 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 -0.22669 0.00000 0.00000 -0.22669 0.00000 0.00000 0.00000 0.45338 0.00000 0.00000 0.45338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59811 *10**21 V / m**2 V20 TOT/SRF= -3.98208 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29905 0.00000 0.00000 2.29905 0.00000 0.00000 0.00000 2.29905 0.00000 0.00000 2.29905 0.00000 0.00000 0.00000 -4.59811 0.00000 0.00000 -4.59811 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.095 0.000 0.000 -702.095 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.288 0.000 0.000 -15.288 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397727E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397727E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045538E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045538E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556331E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556331E-02 :DEN : DENSITY INTEGRALS = -5974.765709 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522690 -3.5522690 -3.5442887 -3.5442887 -3.5426545 :EIG00006: -3.5408448 -2.9731969 -2.9728293 -2.1773600 -2.1773075 :EIG00011: -2.1767688 -2.1766139 -2.1759020 -2.1759020 -2.1757702 :EIG00016: -2.1757702 -2.1748018 -2.1747643 -0.4962552 -0.3967207 :EIG00021: -0.0044159 0.0916083 0.1379239 0.1379239 0.1730020 :EIG00026: 0.2340670 0.2340670 0.2736638 0.2927442 0.3475338 :EIG00031: 0.3563086 0.3563086 0.3945850 0.4766767 0.5779246 :EIG00036: 0.5779246 0.6147225 0.7289547 0.7628494 0.8250490 :EIG00041: 0.8250490 0.8257871 0.9272181 1.0980794 1.1368476 :EIG00046: 1.1368476 1.1625441 1.2070722 1.2198552 1.2198552 :EIG00051: 1.3343365 1.3741156 1.5010552 1.5085714 1.5085714 :EIG00056: 1.6338646 1.6338646 1.6412147 1.7081332 1.7081332 :EIG00061: 1.7565532 1.7741792 1.8150073 1.9704060 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124236 0.178332 2.00000000 :BAN00025: 25 0.140301 0.206696 2.00000000 :BAN00026: 26 0.181367 0.244948 2.00000000 :BAN00027: 27 0.208311 0.250284 2.00000000 :BAN00028: 28 0.216061 0.296872 2.00000000 :BAN00029: 29 0.222536 0.315606 2.00000000 :BAN00030: 30 0.231432 0.347535 1.95333907 :BAN00031: 31 0.286575 0.366012 1.89423568 :BAN00032: 32 0.286635 0.370048 1.86357058 :BAN00033: 33 0.322221 0.460023 0.17749895 :BAN00034: 34 0.322982 0.484495 0.11135334 :BAN00035: 35 0.403007 0.577925 0.00000000 :BAN00036: 36 0.403041 0.578060 0.00000000 :BAN00037: 37 0.614723 0.793149 0.00000000 :BAN00038: 38 0.626982 0.816269 0.00000000 :BAN00039: 39 0.691220 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153543 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480387 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851756 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626732 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520838257 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444957162 Ry :2S 001: 2S -59.371633936 Ry :2PP001: 2P* -51.073595600 Ry :2P 001: 2P -50.156194042 Ry :3S 001: 3S -6.039786185 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.918 0.000 0.000 550.918 :1S 002: 1S -860.281526954 Ry :2S 002: 2S -108.413581553 Ry :2PP002: 2P* -96.770178905 Ry :2P 002: 2P -94.082888656 Ry :3S 002: 3S -13.170340905 Ry :3PP002: 3P* -9.259289484 Ry :3P 002: 3P -8.890234360 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983152 0.000000 14883.113765 14889.096917 :RTO002: 2 39.161499 0.000000 34991.579948 35030.741447 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509801 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510424 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191822 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546007 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522425 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511975 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192597 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003636 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001394 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000729 :DIS : CHARGE DISTANCE ( 0.0003636 for atom 1 spin 1) 0.0001919 :BIG check (qbig,qrms,qtot) 0.121D-03 0.162D-03 0.192D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88493 DISTAN 0.0000646 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000953 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 411 :INFO : Reduction 1.0026 Expected 0.0348 Next 0.0329 All 1.0036 :INFO : Bounds 0.360D-01 0.200D+00 0.304D+01 0.360D-01 :DIRM : MEMORY 8/8 RESCALE 4.013 RED 1.003 PRED 0.035 NEXT 0.033 :INFO : DMIXM and Projections 0.360D-01 0.329D-01 :DIRP : |BROYD|= 0.169D-04 |PRATT|= 0.387D-04 ANGLE= 93.7 DEGREES :DIRB : |BROYD|= 0.280D-04 |PRATT|= 0.174D-03 ANGLE= 61.5 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546034 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192589 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301733 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.177 0.000 0.000 -151.177 partial forces :FOR003: 3.ATOM 15.288 0.000 0.000 -15.288 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.177 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.288 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.177000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.288000000 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 = 0.34252E+00 :EFG001: EFG = 0.45384 *10**21 V / m**2 V20 TOT/SRF= 0.39304 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22692 0.00000 0.00000 -0.22692 0.00000 0.00000 0.00000 -0.22692 0.00000 0.00000 -0.22692 0.00000 0.00000 0.00000 0.45384 0.00000 0.00000 0.45384 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59839 *10**21 V / m**2 V20 TOT/SRF= -3.98232 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29919 0.00000 0.00000 2.29919 0.00000 0.00000 0.00000 2.29919 0.00000 0.00000 2.29919 0.00000 0.00000 0.00000 -4.59839 0.00000 0.00000 -4.59839 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.070 0.000 0.000 -702.070 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.287 0.000 0.000 -15.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397755E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397755E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045495E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045495E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556394E-02 :DEN : DENSITY INTEGRALS = -5974.765829 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522673 -3.5522673 -3.5442870 -3.5442870 -3.5426530 :EIG00006: -3.5408433 -2.9731973 -2.9728297 -2.1773596 -2.1773071 :EIG00011: -2.1767683 -2.1766135 -2.1759014 -2.1759014 -2.1757696 :EIG00016: -2.1757696 -2.1748012 -2.1747637 -0.4962546 -0.3967202 :EIG00021: -0.0044154 0.0916094 0.1379251 0.1379251 0.1730036 :EIG00026: 0.2340679 0.2340679 0.2736649 0.2927455 0.3475354 :EIG00031: 0.3563097 0.3563097 0.3945867 0.4766771 0.5779253 :EIG00036: 0.5779253 0.6147230 0.7289557 0.7628500 0.8250494 :EIG00041: 0.8250494 0.8257875 0.9272185 1.0980794 1.1368480 :EIG00046: 1.1368480 1.1625447 1.2070726 1.2198556 1.2198556 :EIG00051: 1.3343368 1.3741160 1.5010556 1.5085717 1.5085717 :EIG00056: 1.6338649 1.6338649 1.6412155 1.7081339 1.7081339 :EIG00061: 1.7565536 1.7741798 1.8150079 1.9704061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178332 2.00000000 :BAN00025: 25 0.140302 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250285 2.00000000 :BAN00028: 28 0.216063 0.296873 2.00000000 :BAN00029: 29 0.222537 0.315607 2.00000000 :BAN00030: 30 0.231433 0.347536 1.95334029 :BAN00031: 31 0.286576 0.366013 1.89423337 :BAN00032: 32 0.286637 0.370049 1.86357035 :BAN00033: 33 0.322223 0.460024 0.17750127 :BAN00034: 34 0.322983 0.484496 0.11135471 :BAN00035: 35 0.403008 0.577925 0.00000000 :BAN00036: 36 0.403042 0.578061 0.00000000 :BAN00037: 37 0.614723 0.793150 0.00000000 :BAN00038: 38 0.626983 0.816270 0.00000000 :BAN00039: 39 0.691220 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480341 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626714 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520781540 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444955553 Ry :2S 001: 2S -59.371632167 Ry :2PP001: 2P* -51.073593845 Ry :2P 001: 2P -50.156192286 Ry :3S 001: 3S -6.039784517 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.898 0.000 0.000 550.898 :1S 002: 1S -860.281526119 Ry :2S 002: 2S -108.413580785 Ry :2PP002: 2P* -96.770178121 Ry :2P 002: 2P -94.082887874 Ry :3S 002: 3S -13.170340408 Ry :3PP002: 3P* -9.259288987 Ry :3P 002: 3P -8.890233869 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983147 0.000000 14883.113860 14889.097007 :RTO002: 2 39.161497 0.000000 34991.579738 35030.741234 :RTO003: 3 13.990078 0.000000 0.000000 13.990078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509879 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527270 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510448 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546034 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192589 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003571 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001364 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000707 :DIS : CHARGE DISTANCE ( 0.0003571 for atom 1 spin 1) 0.0001881 :BIG check (qbig,qrms,qtot) 0.119D-03 0.159D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88493 DISTAN 0.0000645 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000939 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.397D+01 :INFO : Number of Memory Steps 8 Skipping 412 :INFO : Reduction 0.9916 Expected 0.0329 Next 0.0333 All 0.9861 :INFO : Bounds 0.365D-01 0.200D+00 0.301D+01 0.365D-01 :DIRM : MEMORY 8/8 RESCALE 3.972 RED 0.992 PRED 0.033 NEXT 0.033 :INFO : DMIXM and Projections 0.365D-01 0.333D-01 :DIRP : |BROYD|= 0.283D-05 |PRATT|= 0.387D-04 ANGLE= 81.5 DEGREES :DIRB : |BROYD|= 0.639D-05 |PRATT|= 0.174D-03 ANGLE= 62.9 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546037 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522426 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511968 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.172 0.000 0.000 -151.172 partial forces :FOR003: 3.ATOM 15.287 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.172 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.172000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.287000000 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 = 0.34252E+00 :EFG001: EFG = 0.45391 *10**21 V / m**2 V20 TOT/SRF= 0.39310 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22696 0.00000 0.00000 -0.22696 0.00000 0.00000 0.00000 -0.22696 0.00000 0.00000 -0.22696 0.00000 0.00000 0.00000 0.45391 0.00000 0.00000 0.45391 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59843 *10**21 V / m**2 V20 TOT/SRF= -3.98235 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29921 0.00000 0.00000 2.29921 0.00000 0.00000 0.00000 2.29921 0.00000 0.00000 2.29921 0.00000 0.00000 0.00000 -4.59843 0.00000 0.00000 -4.59843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.063 0.000 0.000 -702.063 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.287 0.000 0.000 -15.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397764E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397764E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045488E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045488E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556405E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556405E-02 :DEN : DENSITY INTEGRALS = -5974.765847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522671 -3.5522671 -3.5442867 -3.5442867 -3.5426528 :EIG00006: -3.5408431 -2.9731975 -2.9728299 -2.1773595 -2.1773069 :EIG00011: -2.1767682 -2.1766133 -2.1759013 -2.1759013 -2.1757695 :EIG00016: -2.1757695 -2.1748011 -2.1747636 -0.4962545 -0.3967201 :EIG00021: -0.0044153 0.0916096 0.1379252 0.1379252 0.1730038 :EIG00026: 0.2340681 0.2340681 0.2736651 0.2927457 0.3475357 :EIG00031: 0.3563099 0.3563099 0.3945869 0.4766772 0.5779254 :EIG00036: 0.5779254 0.6147231 0.7289558 0.7628501 0.8250494 :EIG00041: 0.8250494 0.8257876 0.9272185 1.0980794 1.1368480 :EIG00046: 1.1368480 1.1625448 1.2070727 1.2198556 1.2198556 :EIG00051: 1.3343368 1.3741161 1.5010557 1.5085717 1.5085717 :EIG00056: 1.6338649 1.6338649 1.6412157 1.7081340 1.7081340 :EIG00061: 1.7565537 1.7741799 1.8150080 1.9704061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178332 2.00000000 :BAN00025: 25 0.140302 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250285 2.00000000 :BAN00028: 28 0.216063 0.296874 2.00000000 :BAN00029: 29 0.222537 0.315608 2.00000000 :BAN00030: 30 0.231433 0.347536 1.95334042 :BAN00031: 31 0.286576 0.366013 1.89423291 :BAN00032: 32 0.286637 0.370049 1.86357021 :BAN00033: 33 0.322223 0.460024 0.17750160 :BAN00034: 34 0.322984 0.484496 0.11135486 :BAN00035: 35 0.403008 0.577925 0.00000000 :BAN00036: 36 0.403042 0.578061 0.00000000 :BAN00037: 37 0.614723 0.793150 0.00000000 :BAN00038: 38 0.626983 0.816270 0.00000000 :BAN00039: 39 0.691220 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153534 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480331 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851759 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626711 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520772250 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444955568 Ry :2S 001: 2S -59.371632105 Ry :2PP001: 2P* -51.073593793 Ry :2P 001: 2P -50.156192233 Ry :3S 001: 3S -6.039784322 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.893 0.000 0.000 550.893 :1S 002: 1S -860.281525863 Ry :2S 002: 2S -108.413580551 Ry :2PP002: 2P* -96.770177882 Ry :2P 002: 2P -94.082887636 Ry :3S 002: 3S -13.170340253 Ry :3PP002: 3P* -9.259288834 Ry :3P 002: 3P -8.890233716 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983145 0.000000 14883.113875 14889.097020 :RTO002: 2 39.161495 0.000000 34991.579701 35030.741196 :RTO003: 3 13.990079 0.000000 0.000000 13.990079 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509889 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527259 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510451 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191841 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546037 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522426 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511968 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001361 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000703 :DIS : CHARGE DISTANCE ( 0.0003565 for atom 1 spin 1) 0.0001876 :BIG check (qbig,qrms,qtot) 0.119D-03 0.158D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88493 DISTAN 0.0000644 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000937 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.392D+01 :INFO : Number of Memory Steps 8 Skipping 413 :INFO : Reduction 0.9986 Expected 0.0333 Next 0.0333 All 0.9982 :INFO : Bounds 0.366D-01 0.200D+00 0.301D+01 0.366D-01 :DIRM : MEMORY 8/8 RESCALE 3.921 RED 0.999 PRED 0.033 NEXT 0.033 :INFO : DMIXM and Projections 0.366D-01 0.333D-01 :DIRP : |BROYD|= 0.439D-05 |PRATT|= 0.383D-04 ANGLE= 128.7 DEGREES :DIRB : |BROYD|= 0.113D-04 |PRATT|= 0.173D-03 ANGLE= 127.5 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546030 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522427 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511970 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192588 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301731 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.170 0.000 0.000 -151.170 partial forces :FOR003: 3.ATOM 15.287 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.170 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.170000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.287000000 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 = 0.34252E+00 :EFG001: EFG = 0.45386 *10**21 V / m**2 V20 TOT/SRF= 0.39305 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22693 0.00000 0.00000 -0.22693 0.00000 0.00000 0.00000 -0.22693 0.00000 0.00000 -0.22693 0.00000 0.00000 0.00000 0.45386 0.00000 0.00000 0.45386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59843 *10**21 V / m**2 V20 TOT/SRF= -3.98235 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29921 0.00000 0.00000 2.29921 0.00000 0.00000 0.00000 2.29921 0.00000 0.00000 2.29921 0.00000 0.00000 0.00000 -4.59843 0.00000 0.00000 -4.59843 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.068 0.000 0.000 -702.068 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.287 0.000 0.000 -15.287 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397732E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397732E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045490E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045490E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556395E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556395E-02 :DEN : DENSITY INTEGRALS = -5974.765825 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522673 -3.5522673 -3.5442870 -3.5442870 -3.5426531 :EIG00006: -3.5408434 -2.9731974 -2.9728298 -2.1773596 -2.1773071 :EIG00011: -2.1767683 -2.1766135 -2.1759014 -2.1759014 -2.1757696 :EIG00016: -2.1757696 -2.1748012 -2.1747637 -0.4962546 -0.3967202 :EIG00021: -0.0044154 0.0916094 0.1379251 0.1379251 0.1730036 :EIG00026: 0.2340679 0.2340679 0.2736649 0.2927455 0.3475354 :EIG00031: 0.3563097 0.3563097 0.3945867 0.4766771 0.5779253 :EIG00036: 0.5779253 0.6147230 0.7289557 0.7628500 0.8250493 :EIG00041: 0.8250493 0.8257876 0.9272184 1.0980794 1.1368480 :EIG00046: 1.1368480 1.1625447 1.2070726 1.2198556 1.2198556 :EIG00051: 1.3343368 1.3741161 1.5010556 1.5085717 1.5085717 :EIG00056: 1.6338648 1.6338648 1.6412155 1.7081339 1.7081339 :EIG00061: 1.7565537 1.7741798 1.8150079 1.9704061 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178332 2.00000000 :BAN00025: 25 0.140302 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250285 2.00000000 :BAN00028: 28 0.216063 0.296873 2.00000000 :BAN00029: 29 0.222537 0.315607 2.00000000 :BAN00030: 30 0.231433 0.347536 1.95334027 :BAN00031: 31 0.286576 0.366013 1.89423338 :BAN00032: 32 0.286637 0.370049 1.86357036 :BAN00033: 33 0.322223 0.460024 0.17750127 :BAN00034: 34 0.322983 0.484496 0.11135471 :BAN00035: 35 0.403008 0.577925 0.00000000 :BAN00036: 36 0.403042 0.578061 0.00000000 :BAN00037: 37 0.614723 0.793150 0.00000000 :BAN00038: 38 0.626983 0.816270 0.00000000 :BAN00039: 39 0.691220 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480327 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626718 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520782451 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444955576 Ry :2S 001: 2S -59.371632232 Ry :2PP001: 2P* -51.073593905 Ry :2P 001: 2P -50.156192347 Ry :3S 001: 3S -6.039784555 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.897 0.000 0.000 550.897 :1S 002: 1S -860.281526244 Ry :2S 002: 2S -108.413580882 Ry :2PP002: 2P* -96.770178224 Ry :2P 002: 2P -94.082887976 Ry :3S 002: 3S -13.170340409 Ry :3PP002: 3P* -9.259288988 Ry :3P 002: 3P -8.890233867 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983147 0.000000 14883.113864 14889.097011 :RTO002: 2 39.161495 0.000000 34991.579761 35030.741256 :RTO003: 3 13.990078 0.000000 0.000000 13.990078 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509878 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527272 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191838 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546030 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522427 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511970 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192588 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003573 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001368 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000705 :DIS : CHARGE DISTANCE ( 0.0003573 for atom 1 spin 1) 0.0001882 :BIG check (qbig,qrms,qtot) 0.119D-03 0.159D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88493 DISTAN 0.0000646 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000940 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.387D+01 :INFO : Number of Memory Steps 8 Skipping 414 :INFO : Reduction 1.0031 Expected 0.0333 Next 0.0286 All 1.0030 :INFO : Bounds 0.365D-01 0.200D+00 0.350D+01 0.365D-01 :DIRM : MEMORY 8/8 RESCALE 3.872 RED 1.003 PRED 0.033 NEXT 0.029 :INFO : DMIXM and Projections 0.365D-01 0.286D-01 :DIRP : |BROYD|= 0.107D-04 |PRATT|= 0.378D-04 ANGLE= 55.3 DEGREES :DIRB : |BROYD|= 0.283D-04 |PRATT|= 0.173D-03 ANGLE= 50.4 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546046 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522422 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511969 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192586 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.171 0.000 0.000 -151.171 partial forces :FOR003: 3.ATOM 15.287 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.171 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.287 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.171000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.287000000 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 = 0.34252E+00 :EFG001: EFG = 0.45395 *10**21 V / m**2 V20 TOT/SRF= 0.39314 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22698 0.00000 0.00000 -0.22698 0.00000 0.00000 0.00000 -0.22698 0.00000 0.00000 -0.22698 0.00000 0.00000 0.00000 0.45395 0.00000 0.00000 0.45395 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59840 *10**21 V / m**2 V20 TOT/SRF= -3.98234 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29920 0.00000 0.00000 2.29920 0.00000 0.00000 0.00000 2.29920 0.00000 0.00000 2.29920 0.00000 0.00000 0.00000 -4.59840 0.00000 0.00000 -4.59840 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.088 0.000 0.000 -702.088 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.285 0.000 0.000 -15.285 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397820E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397820E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045505E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045505E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556413E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556413E-02 :DEN : DENSITY INTEGRALS = -5974.765903 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522670 -3.5522670 -3.5442867 -3.5442867 -3.5426527 :EIG00006: -3.5408430 -2.9731971 -2.9728295 -2.1773589 -2.1773064 :EIG00011: -2.1767676 -2.1766128 -2.1759007 -2.1759007 -2.1757689 :EIG00016: -2.1757689 -2.1748005 -2.1747630 -0.4962545 -0.3967201 :EIG00021: -0.0044151 0.0916096 0.1379252 0.1379252 0.1730037 :EIG00026: 0.2340681 0.2340681 0.2736652 0.2927457 0.3475357 :EIG00031: 0.3563099 0.3563099 0.3945869 0.4766775 0.5779256 :EIG00036: 0.5779256 0.6147232 0.7289558 0.7628502 0.8250496 :EIG00041: 0.8250496 0.8257876 0.9272187 1.0980798 1.1368481 :EIG00046: 1.1368481 1.1625449 1.2070730 1.2198558 1.2198558 :EIG00051: 1.3343370 1.3741161 1.5010559 1.5085720 1.5085720 :EIG00056: 1.6338651 1.6338651 1.6412155 1.7081341 1.7081341 :EIG00061: 1.7565538 1.7741799 1.8150082 1.9704064 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178332 2.00000000 :BAN00025: 25 0.140302 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250285 2.00000000 :BAN00028: 28 0.216063 0.296874 2.00000000 :BAN00029: 29 0.222537 0.315608 2.00000000 :BAN00030: 30 0.231433 0.347536 1.95334026 :BAN00031: 31 0.286576 0.366013 1.89423351 :BAN00032: 32 0.286637 0.370049 1.86357048 :BAN00033: 33 0.322223 0.460024 0.17750105 :BAN00034: 34 0.322984 0.484496 0.11135470 :BAN00035: 35 0.403008 0.577926 0.00000000 :BAN00036: 36 0.403043 0.578061 0.00000000 :BAN00037: 37 0.614723 0.793150 0.00000000 :BAN00038: 38 0.626983 0.816270 0.00000000 :BAN00039: 39 0.691221 0.862976 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153535 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480366 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851758 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626700 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520757312 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444955210 Ry :2S 001: 2S -59.371631656 Ry :2PP001: 2P* -51.073593349 Ry :2P 001: 2P -50.156191788 Ry :3S 001: 3S -6.039784185 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.908 0.000 0.000 550.908 :1S 002: 1S -860.281524684 Ry :2S 002: 2S -108.413579517 Ry :2PP002: 2P* -96.770176821 Ry :2P 002: 2P -94.082886578 Ry :3S 002: 3S -13.170339650 Ry :3PP002: 3P* -9.259288235 Ry :3P 002: 3P -8.890233127 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983148 0.000000 14883.113904 14889.097052 :RTO002: 2 39.161493 0.000000 34991.579568 35030.741062 :RTO003: 3 13.990077 0.000000 0.000000 13.990077 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509887 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527268 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510446 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191837 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546046 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522422 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511969 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192586 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003565 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001363 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0003565 for atom 1 spin 1) 0.0001878 :BIG check (qbig,qrms,qtot) 0.119D-03 0.158D-03 0.188D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88494 DISTAN 0.0000643 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000935 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.383D+01 :INFO : Number of Memory Steps 8 Skipping 415 :INFO : Reduction 0.9947 Expected 0.0286 Next 0.0119 All 0.9947 :INFO : Bounds 0.367D-01 0.200D+00 0.838D+01 0.367D-01 :DIRM : MEMORY 8/8 RESCALE 3.826 RED 0.995 PRED 0.029 NEXT 0.012 :INFO : DMIXM and Projections 0.367D-01 0.119D-01 :DIRP : |BROYD|= 0.461D-04 |PRATT|= 0.374D-04 ANGLE= 126.0 DEGREES :DIRB : |BROYD|= 0.865D-04 |PRATT|= 0.173D-03 ANGLE= 110.0 DEGREES MSEC1 MIXING SCHEME WITH 0.037 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545965 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522437 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512020 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192560 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301732 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.180 0.000 0.000 -151.180 partial forces :FOR003: 3.ATOM 15.285 0.000 0.000 -15.285 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 -151.180 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.285 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 -151.180000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.285000000 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 = 0.34251E+00 :EFG001: EFG = 0.45394 *10**21 V / m**2 V20 TOT/SRF= 0.39313 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22697 0.00000 0.00000 -0.22697 0.00000 0.00000 0.00000 -0.22697 0.00000 0.00000 -0.22697 0.00000 0.00000 0.00000 0.45394 0.00000 0.00000 0.45394 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59880 *10**21 V / m**2 V20 TOT/SRF= -3.98268 0.00462 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29940 0.00000 0.00000 2.29940 0.00000 0.00000 0.00000 2.29940 0.00000 0.00000 2.29940 0.00000 0.00000 0.00000 -4.59880 0.00000 0.00000 -4.59880 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51501E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.226 0.000 0.000 -702.226 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.283 0.000 0.000 -15.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397623E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397623E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556394E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556394E-02 :DEN : DENSITY INTEGRALS = -5974.766102 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07607 0.54210 -0.46603 v5,v5c,v5x -1.37074 -0.60353 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522686 -3.5522686 -3.5442882 -3.5442882 -3.5426537 :EIG00006: -3.5408440 -2.9731971 -2.9728295 -2.1773550 -2.1773025 :EIG00011: -2.1767638 -2.1766089 -2.1758969 -2.1758969 -2.1757651 :EIG00016: -2.1757651 -2.1747967 -2.1747592 -0.4962545 -0.3967192 :EIG00021: -0.0044155 0.0916075 0.1379244 0.1379244 0.1730013 :EIG00026: 0.2340678 0.2340678 0.2736649 0.2927450 0.3475336 :EIG00031: 0.3563090 0.3563090 0.3945851 0.4766783 0.5779265 :EIG00036: 0.5779265 0.6147231 0.7289545 0.7628504 0.8250493 :EIG00041: 0.8250493 0.8257885 0.9272186 1.0980805 1.1368478 :EIG00046: 1.1368478 1.1625451 1.2070739 1.2198563 1.2198563 :EIG00051: 1.3343380 1.3741166 1.5010552 1.5085725 1.5085725 :EIG00056: 1.6338651 1.6338651 1.6412132 1.7081331 1.7081331 :EIG00061: 1.7565546 1.7741793 1.8150079 1.9704070 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124235 0.178333 2.00000000 :BAN00025: 25 0.140302 0.206697 2.00000000 :BAN00026: 26 0.181368 0.244949 2.00000000 :BAN00027: 27 0.208312 0.250283 2.00000000 :BAN00028: 28 0.216061 0.296873 2.00000000 :BAN00029: 29 0.222535 0.315607 2.00000000 :BAN00030: 30 0.231432 0.347534 1.95333764 :BAN00031: 31 0.286575 0.366012 1.89424056 :BAN00032: 32 0.286635 0.370048 1.86357225 :BAN00033: 33 0.322222 0.460024 0.17749465 :BAN00034: 34 0.322982 0.484496 0.11135258 :BAN00035: 35 0.403007 0.577926 0.00000000 :BAN00036: 36 0.403042 0.578062 0.00000000 :BAN00037: 37 0.614723 0.793150 0.00000000 :BAN00038: 38 0.626984 0.816270 0.00000000 :BAN00039: 39 0.691221 0.862975 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84088 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43141 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153550 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2219 0.0303 2.1454 4.3358 0.0000 1.3390 1.2497 1.2231 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1351 6.1510 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480496 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851749 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619110.0197 0.0103 0.5596 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4574 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6077 0.1384 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.626762 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: 2.1898 0.3389 0.0725 0.0143 0.1393 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3114 0.1610 0.0646 0.1870 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520718012 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444954706 Ry :2S 001: 2S -59.371631688 Ry :2PP001: 2P* -51.073593299 Ry :2P 001: 2P -50.156191745 Ry :3S 001: 3S -6.039785444 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.990 0.000 0.000 550.990 :1S 002: 1S -860.281519632 Ry :2S 002: 2S -108.413574855 Ry :2PP002: 2P* -96.770172104 Ry :2P 002: 2P -94.082881869 Ry :3S 002: 3S -13.170335640 Ry :3PP002: 3P* -9.259284248 Ry :3P 002: 3P -8.890229158 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983172 0.000000 14883.114067 14889.097240 :RTO002: 2 39.161447 0.000000 34991.579487 35030.740934 :RTO003: 3 13.990076 0.000000 0.000000 13.990076 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7509804 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1527425 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8510352 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6191816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545965 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522437 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512020 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192560 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003650 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001484 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000704 :DIS : CHARGE DISTANCE ( 0.0003650 for atom 1 spin 1) 0.0001946 :BIG check (qbig,qrms,qtot) 0.122D-03 0.163D-03 0.195D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88496 DISTAN 0.0000669 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000956 :REDuction and DMIX in Broyd: 1.0996 0.2000 :INFO : Dynamic rescale 0.415D+01 :INFO : Number of Memory Steps 8 Skipping 416 :INFO : Reduction 1.0317 Expected 0.0119 Next 0.3355 All 1.0236 :INFO : Bounds 0.358D-01 0.200D+00 0.298D+00 0.358D-01 :DIRM : MEMORY 8/8 RESCALE 4.153 RED 1.032 PRED 0.012 NEXT 0.336 :INFO : DMIXM and Projections 0.358D-01 0.336D+00 :DIRP : |BROYD|= 0.110D-02 |PRATT|= 0.412D-04 ANGLE= 54.3 DEGREES :DIRB : |BROYD|= 0.256D-02 |PRATT|= 0.174D-03 ANGLE= 52.7 DEGREES MSEC1 MIXING SCHEME WITH 0.036 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547658 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522238 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511401 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192532 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301735 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.236 0.000 0.000 -151.236 partial forces :FOR003: 3.ATOM 15.283 0.000 0.000 -15.283 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.236 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.283 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.236000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.283000000 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 = 0.34260E+00 :EFG001: EFG = 0.46729 *10**21 V / m**2 V20 TOT/SRF= 0.40468 -0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 -0.23364 0.00000 0.00000 -0.23364 0.00000 0.00000 0.00000 0.46729 0.00000 0.00000 0.46729 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60122 *10**21 V / m**2 V20 TOT/SRF= -3.98477 0.00452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30061 0.00000 0.00000 2.30061 0.00000 0.00000 0.00000 2.30061 0.00000 0.00000 2.30061 0.00000 0.00000 0.00000 -4.60122 0.00000 0.00000 -4.60122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10780 *10**21 V / m**2 V20 TOT/SRF= -0.09336 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.098 0.000 0.000 -700.098 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.276 0.000 0.000 -15.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404433E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404433E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044399E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044399E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559201E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559201E-02 :DEN : DENSITY INTEGRALS = -5974.770828 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37067 -0.60347 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67550 v5,v5c,v5x 0.00288 0.67837 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521938 -3.5521938 -3.5442134 -3.5442134 -3.5425729 :EIG00006: -3.5407631 -2.9732150 -2.9728473 -2.1773455 -2.1772930 :EIG00011: -2.1767536 -2.1765987 -2.1758827 -2.1758827 -2.1757509 :EIG00016: -2.1757509 -2.1747815 -2.1747440 -0.4962253 -0.3967033 :EIG00021: -0.0043858 0.0916755 0.1379821 0.1379821 0.1730824 :EIG00026: 0.2341092 0.2341092 0.2737140 0.2928073 0.3476129 :EIG00031: 0.3563668 0.3563668 0.3946600 0.4766911 0.5779470 :EIG00036: 0.5779470 0.6147486 0.7290058 0.7628732 0.8250694 :EIG00041: 0.8250694 0.8257976 0.9272376 1.0980744 1.1368658 :EIG00046: 1.1368658 1.1625615 1.2070849 1.2198682 1.2198682 :EIG00051: 1.3343401 1.3741304 1.5010855 1.5085829 1.5085829 :EIG00056: 1.6338749 1.6338749 1.6412759 1.7081721 1.7081721 :EIG00061: 1.7565611 1.7742115 1.8150344 1.9704065 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124289 0.178353 2.00000000 :BAN00025: 25 0.140337 0.206743 2.00000000 :BAN00026: 26 0.181410 0.244998 2.00000000 :BAN00027: 27 0.208351 0.250361 2.00000000 :BAN00028: 28 0.216129 0.296942 2.00000000 :BAN00029: 29 0.222601 0.315657 2.00000000 :BAN00030: 30 0.231479 0.347614 1.95338579 :BAN00031: 31 0.286653 0.366070 1.89409988 :BAN00032: 32 0.286714 0.370106 1.86351670 :BAN00033: 33 0.322300 0.460061 0.17759147 :BAN00034: 34 0.323060 0.484527 0.11140616 :BAN00035: 35 0.403065 0.577947 0.00000000 :BAN00036: 36 0.403099 0.578083 0.00000000 :BAN00037: 37 0.614749 0.793165 0.00000000 :BAN00038: 38 0.626996 0.816304 0.00000000 :BAN00039: 39 0.691246 0.863009 0.00000000 Energy to separate low and high energystates: -0.05439 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153096 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3390 1.2496 1.2231 2.4098 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4506 6.0661 -3.5060 0.0708 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2691 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483489 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851918 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.625311 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619272 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518208663 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9445562052 = 26.12133763 sum_i Sigma_oo(i)*n(i)/2= 81.5886234437 *n/2= 81.5778847281 :EORB -0.681086790252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444926041 Ry :2S 001: 2S -59.371579085 Ry :2PP001: 2P* -51.073543738 Ry :2P 001: 2P -50.156141920 Ry :3S 001: 3S -6.039709090 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.557 0.000 0.000 549.557 :1S 002: 1S -860.281471263 Ry :2S 002: 2S -108.413533218 Ry :2PP002: 2P* -96.770128881 Ry :2P 002: 2P -94.082838843 Ry :3S 002: 3S -13.170322420 Ry :3PP002: 3P* -9.259271159 Ry :3P 002: 3P -8.890216588 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982705 0.000000 14883.116320 14889.099025 :RTO002: 2 39.161547 0.000000 34991.567871 35030.729418 :RTO003: 3 13.990182 0.000000 0.000000 13.990182 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513710 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522877 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512045 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192718 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547658 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522238 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511401 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192532 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000561 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000975 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000261 :DIS : CHARGE DISTANCE ( 0.0000975 for atom 2 spin 1) 0.0000599 :BIG check (qbig,qrms,qtot) 0.325D-04 0.471D-04 0.599D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88491 DISTAN 0.0000464 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000270 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.385D+01 :INFO : Number of Memory Steps 8 Skipping 417 :INFO : Reduction 0.5293 Expected 0.3355 Next 0.9971 All 0.3153 :INFO : Bounds 0.717D-01 0.200D+00 0.100D+00 0.717D-01 :DIRM : MEMORY 8/8 RESCALE 3.852 RED 0.529 PRED 0.336 NEXT 0.997 :INFO : DMIXM and Projections 0.717D-01 0.997D+00 :DIRP : |BROYD|= 0.423D-04 |PRATT|= 0.530D-04 ANGLE= 33.1 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.109D-03 ANGLE= 30.5 DEGREES MSEC1 MIXING SCHEME WITH 0.072 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547514 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522270 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511432 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192541 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.301642 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.541 0.000 0.000 -150.541 partial forces :FOR003: 3.ATOM 15.276 0.000 0.000 -15.276 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 -150.541 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.276 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 -150.541000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.276000000 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 = 0.34259E+00 :EFG001: EFG = 0.46736 *10**21 V / m**2 V20 TOT/SRF= 0.40475 -0.01016 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23368 0.00000 0.00000 -0.23368 0.00000 0.00000 0.00000 -0.23368 0.00000 0.00000 -0.23368 0.00000 0.00000 0.00000 0.46736 0.00000 0.00000 0.46736 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60113 *10**21 V / m**2 V20 TOT/SRF= -3.98470 0.00453 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30057 0.00000 0.00000 2.30057 0.00000 0.00000 0.00000 2.30057 0.00000 0.00000 2.30057 0.00000 0.00000 0.00000 -4.60113 0.00000 0.00000 -4.60113 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10780 *10**21 V / m**2 V20 TOT/SRF= -0.09335 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.238 0.000 0.000 -700.238 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.276 0.000 0.000 -15.276 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404562E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404562E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044602E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044602E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559157E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559157E-02 :DEN : DENSITY INTEGRALS = -5974.770527 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37068 -0.60347 -0.76720 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67550 v5,v5c,v5x 0.00288 0.67837 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521946 -3.5521946 -3.5442143 -3.5442143 -3.5425740 :EIG00006: -3.5407642 -2.9732130 -2.9728454 -2.1773480 -2.1772955 :EIG00011: -2.1767561 -2.1766012 -2.1758854 -2.1758854 -2.1757536 :EIG00016: -2.1757536 -2.1747842 -2.1747467 -0.4962263 -0.3967040 :EIG00021: -0.0043867 0.0916739 0.1379811 0.1379811 0.1730809 :EIG00026: 0.2341084 0.2341084 0.2737132 0.2928063 0.3476118 :EIG00031: 0.3563660 0.3563660 0.3946589 0.4766909 0.5779469 :EIG00036: 0.5779469 0.6147477 0.7290047 0.7628726 0.8250686 :EIG00041: 0.8250686 0.8257975 0.9272370 1.0980745 1.1368652 :EIG00046: 1.1368652 1.1625608 1.2070845 1.2198679 1.2198679 :EIG00051: 1.3343401 1.3741300 1.5010845 1.5085824 1.5085824 :EIG00056: 1.6338746 1.6338746 1.6412742 1.7081711 1.7081711 :EIG00061: 1.7565608 1.7742110 1.8150337 1.9704063 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124288 0.178353 2.00000000 :BAN00025: 25 0.140336 0.206742 2.00000000 :BAN00026: 26 0.181410 0.244997 2.00000000 :BAN00027: 27 0.208351 0.250360 2.00000000 :BAN00028: 28 0.216128 0.296941 2.00000000 :BAN00029: 29 0.222600 0.315656 2.00000000 :BAN00030: 30 0.231478 0.347613 1.95338512 :BAN00031: 31 0.286651 0.366069 1.89410178 :BAN00032: 32 0.286713 0.370105 1.86351800 :BAN00033: 33 0.322299 0.460061 0.17758940 :BAN00034: 34 0.323059 0.484526 0.11140571 :BAN00035: 35 0.403064 0.577947 0.00000000 :BAN00036: 36 0.403098 0.578083 0.00000000 :BAN00037: 37 0.614748 0.793165 0.00000000 :BAN00038: 38 0.626995 0.816303 0.00000000 :BAN00039: 39 0.691245 0.863008 0.00000000 Energy to separate low and high energystates: -0.05439 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153127 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3387 1.2494 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0708 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2691 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.486029 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631480 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129452 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518301675 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444927686 Ry :2S 001: 2S -59.371580320 Ry :2PP001: 2P* -51.073545033 Ry :2P 001: 2P -50.156143210 Ry :3S 001: 3S -6.039709952 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.646 0.000 0.000 549.646 :1S 002: 1S -860.281479296 Ry :2S 002: 2S -108.413540020 Ry :2PP002: 2P* -96.770135938 Ry :2P 002: 2P -94.082845866 Ry :3S 002: 3S -13.170325256 Ry :3PP002: 3P* -9.259273963 Ry :3P 002: 3P -8.890219318 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982533 0.000000 14883.116313 14889.098846 :RTO002: 2 39.161610 0.000000 34991.568366 35030.729976 :RTO003: 3 13.990171 0.000000 0.000000 13.990171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513228 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523190 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512136 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192556 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547514 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522270 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511432 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192541 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000726 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000962 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000171 :DIS : CHARGE DISTANCE ( 0.0000962 for atom 2 spin 1) 0.0000620 :BIG check (qbig,qrms,qtot) 0.321D-04 0.497D-04 0.620D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88492 DISTAN 0.0000448 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000416 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.376D+01 :INFO : Number of Memory Steps 8 Skipping 418 :INFO : Reduction 1.2838 Expected 0.9971 Next 0.6934 All 1.4282 :INFO : Bounds 0.502D-01 0.200D+00 0.144D+00 0.502D-01 :DIRM : MEMORY 8/8 RESCALE 3.757 RED 1.284 PRED 0.997 NEXT 0.693 :INFO : DMIXM and Projections 0.502D-01 0.693D+00 :DIRP : |BROYD|= 0.301D-04 |PRATT|= 0.349D-04 ANGLE= 111.7 DEGREES :DIRB : |BROYD|= 0.972D-04 |PRATT|= 0.109D-03 ANGLE= 144.4 DEGREES MSEC1 MIXING SCHEME WITH 0.050 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7547555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522256 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511410 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192556 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.592 0.000 0.000 -150.592 partial forces :FOR003: 3.ATOM 15.276 0.000 0.000 -15.276 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 -150.592 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.276 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 -150.592000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.276000000 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 = 0.34260E+00 :EFG001: EFG = 0.46672 *10**21 V / m**2 V20 TOT/SRF= 0.40419 -0.01015 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23336 0.00000 0.00000 -0.23336 0.00000 0.00000 0.00000 -0.23336 0.00000 0.00000 -0.23336 0.00000 0.00000 0.00000 0.46672 0.00000 0.00000 0.46672 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60064 *10**21 V / m**2 V20 TOT/SRF= -3.98427 0.00452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30032 0.00000 0.00000 2.30032 0.00000 0.00000 0.00000 2.30032 0.00000 0.00000 2.30032 0.00000 0.00000 0.00000 -4.60064 0.00000 0.00000 -4.60064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10779 *10**21 V / m**2 V20 TOT/SRF= -0.09335 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 -0.10779 0.00000 0.00000 -0.10779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 700.137 0.000 0.000 -700.137 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.280 0.000 0.000 -15.280 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404461E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404461E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044544E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044544E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559092E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559092E-02 :DEN : DENSITY INTEGRALS = -5974.770457 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54204 -0.46601 v5,v5c,v5x -1.37067 -0.60347 -0.76721 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67550 v5,v5c,v5x 0.00288 0.67837 -0.67550 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521953 -3.5521953 -3.5442150 -3.5442150 -3.5425747 :EIG00006: -3.5407650 -2.9732140 -2.9728464 -2.1773489 -2.1772964 :EIG00011: -2.1767570 -2.1766021 -2.1758863 -2.1758863 -2.1757545 :EIG00016: -2.1757545 -2.1747852 -2.1747477 -0.4962266 -0.3967046 :EIG00021: -0.0043870 0.0916742 0.1379807 0.1379807 0.1730809 :EIG00026: 0.2341079 0.2341079 0.2737125 0.2928057 0.3476115 :EIG00031: 0.3563655 0.3563655 0.3946585 0.4766899 0.5779459 :EIG00036: 0.5779459 0.6147474 0.7290047 0.7628720 0.8250684 :EIG00041: 0.8250684 0.8257967 0.9272367 1.0980737 1.1368650 :EIG00046: 1.1368650 1.1625601 1.2070835 1.2198673 1.2198673 :EIG00051: 1.3343393 1.3741296 1.5010845 1.5085819 1.5085819 :EIG00056: 1.6338742 1.6338742 1.6412749 1.7081710 1.7081710 :EIG00061: 1.7565600 1.7742108 1.8150333 1.9704057 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124288 0.178352 2.00000000 :BAN00025: 25 0.140336 0.206742 2.00000000 :BAN00026: 26 0.181409 0.244997 2.00000000 :BAN00027: 27 0.208350 0.250359 2.00000000 :BAN00028: 28 0.216127 0.296941 2.00000000 :BAN00029: 29 0.222600 0.315656 2.00000000 :BAN00030: 30 0.231478 0.347612 1.95338561 :BAN00031: 31 0.286651 0.366068 1.89410001 :BAN00032: 32 0.286712 0.370105 1.86351723 :BAN00033: 33 0.322299 0.460060 0.17759138 :BAN00034: 34 0.323059 0.484525 0.11140577 :BAN00035: 35 0.403063 0.577946 0.00000000 :BAN00036: 36 0.403097 0.578082 0.00000000 :BAN00037: 37 0.614747 0.793164 0.00000000 :BAN00038: 38 0.626994 0.816303 0.00000000 :BAN00039: 39 0.691245 0.863008 0.00000000 Energy to separate low and high energystates: -0.05439 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153126 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3387 1.2494 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0708 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.485995 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851929 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631470 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: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129452 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518342869 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444928085 Ry :2S 001: 2S -59.371581229 Ry :2PP001: 2P* -51.073545886 Ry :2P 001: 2P -50.156144068 Ry :3S 001: 3S -6.039710750 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 549.591 0.000 0.000 549.591 :1S 002: 1S -860.281478872 Ry :2S 002: 2S -108.413539880 Ry :2PP002: 2P* -96.770135731 Ry :2P 002: 2P -94.082845669 Ry :3S 002: 3S -13.170326153 Ry :3PP002: 3P* -9.259274864 Ry :3P 002: 3P -8.890220236 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982524 0.000000 14883.116106 14889.098630 :RTO002: 2 39.161626 0.000000 34991.568580 35030.730206 :RTO003: 3 13.990177 0.000000 0.000000 13.990177 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513210 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523177 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512154 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192559 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7547555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522256 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511410 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192556 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000755 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001005 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000184 :DIS : CHARGE DISTANCE ( 0.0001005 for atom 2 spin 1) 0.0000648 :BIG check (qbig,qrms,qtot) 0.335D-04 0.519D-04 0.648D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88490 DISTAN 0.0000460 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000435 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.367D+01 :INFO : Number of Memory Steps 8 Skipping 419 :INFO : Reduction 1.0371 Expected 0.6934 Next 0.4251 All 1.0452 :INFO : Bounds 0.480D-01 0.200D+00 0.235D+00 0.480D-01 :DIRM : MEMORY 8/8 RESCALE 3.667 RED 1.037 PRED 0.693 NEXT 0.425 :INFO : DMIXM and Projections 0.480D-01 0.425D+00 :DIRP : |BROYD|= 0.300D-03 |PRATT|= 0.335D-04 ANGLE= 57.5 DEGREES :DIRB : |BROYD|= 0.105D-02 |PRATT|= 0.108D-03 ANGLE= 29.7 DEGREES MSEC1 MIXING SCHEME WITH 0.048 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546920 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522475 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511631 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192434 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.546 0.000 0.000 -150.546 partial forces :FOR003: 3.ATOM 15.280 0.000 0.000 -15.280 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.546 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.280 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.546000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.280000000 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 = 0.34258E+00 :EFG001: EFG = 0.47286 *10**21 V / m**2 V20 TOT/SRF= 0.40951 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23643 0.00000 0.00000 -0.23643 0.00000 0.00000 0.00000 -0.23643 0.00000 0.00000 -0.23643 0.00000 0.00000 0.00000 0.47286 0.00000 0.00000 0.47286 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14774E+00 :EFG002: EFG = -4.60552 *10**21 V / m**2 V20 TOT/SRF= -3.98850 0.00455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30276 0.00000 0.00000 2.30276 0.00000 0.00000 0.00000 2.30276 0.00000 0.00000 2.30276 0.00000 0.00000 0.00000 -4.60552 0.00000 0.00000 -4.60552 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10780 *10**21 V / m**2 V20 TOT/SRF= -0.09336 -0.00536 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 0.05390 0.00000 0.00000 0.05390 0.00000 0.00000 0.00000 -0.10780 0.00000 0.00000 -0.10780 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.247 0.000 0.000 -701.247 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.249 0.000 0.000 -15.249 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4405278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045297E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045297E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559552E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559552E-02 :DEN : DENSITY INTEGRALS = -5974.770203 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54205 -0.46600 v5,v5c,v5x -1.37069 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00288 0.67837 -0.67549 v5,v5c,v5x 0.00288 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521895 -3.5521895 -3.5442090 -3.5442090 -3.5425705 :EIG00006: -3.5407607 -2.9732019 -2.9728343 -2.1773506 -2.1772981 :EIG00011: -2.1767588 -2.1766039 -2.1758879 -2.1758879 -2.1757561 :EIG00016: -2.1757561 -2.1747867 -2.1747492 -0.4962274 -0.3967015 :EIG00021: -0.0043871 0.0916694 0.1379828 0.1379828 0.1730791 :EIG00026: 0.2341101 0.2341101 0.2737176 0.2928097 0.3476137 :EIG00031: 0.3563686 0.3563686 0.3946620 0.4766972 0.5779540 :EIG00036: 0.5779540 0.6147477 0.7290025 0.7628755 0.8250686 :EIG00041: 0.8250686 0.8258031 0.9272374 1.0980803 1.1368653 :EIG00046: 1.1368653 1.1625645 1.2070908 1.2198713 1.2198713 :EIG00051: 1.3343458 1.3741326 1.5010816 1.5085849 1.5085849 :EIG00056: 1.6338770 1.6338770 1.6412654 1.7081701 1.7081701 :EIG00061: 1.7565661 1.7742114 1.8150363 1.9704104 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124285 0.178356 2.00000000 :BAN00025: 25 0.140340 0.206747 2.00000000 :BAN00026: 26 0.181411 0.244999 2.00000000 :BAN00027: 27 0.208353 0.250360 2.00000000 :BAN00028: 28 0.216128 0.296944 2.00000000 :BAN00029: 29 0.222595 0.315660 2.00000000 :BAN00030: 30 0.231474 0.347614 1.95338212 :BAN00031: 31 0.286651 0.366071 1.89411182 :BAN00032: 32 0.286712 0.370107 1.86352555 :BAN00033: 33 0.322303 0.460066 0.17757448 :BAN00034: 34 0.323063 0.484530 0.11140603 :BAN00035: 35 0.403067 0.577954 0.00000000 :BAN00036: 36 0.403101 0.578090 0.00000000 :BAN00037: 37 0.614748 0.793168 0.00000000 :BAN00038: 38 0.626999 0.816303 0.00000000 :BAN00039: 39 0.691249 0.863007 0.00000000 Energy to separate low and high energystates: -0.05439 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84096 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2494 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2691 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.485577 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631692 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129454 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518222770 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444925854 Ry :2S 001: 2S -59.371574427 Ry :2PP001: 2P* -51.073539597 Ry :2P 001: 2P -50.156137730 Ry :3S 001: 3S -6.039704603 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.212 0.000 0.000 550.212 :1S 002: 1S -860.281506819 Ry :2S 002: 2S -108.413562008 Ry :2PP002: 2P* -96.770159118 Ry :2P 002: 2P -94.082868890 Ry :3S 002: 3S -13.170328598 Ry :3PP002: 3P* -9.259277176 Ry :3P 002: 3P -8.890222191 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982615 0.000000 14883.117897 14889.100512 :RTO002: 2 39.161534 0.000000 34991.568119 35030.729653 :RTO003: 3 13.990102 0.000000 0.000000 13.990102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513340 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523302 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192511 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546920 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522475 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511631 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192434 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000657 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000456 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000120 :DIS : CHARGE DISTANCE ( 0.0000657 for atom 1 spin 1) 0.0000411 :BIG check (qbig,qrms,qtot) 0.219D-04 0.330D-04 0.411D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000380 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000232 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.346D+01 :INFO : Number of Memory Steps 8 Skipping 420 :INFO : Reduction 0.6951 Expected 0.4251 Next 0.6540 All 0.5640 :INFO : Bounds 0.852D-01 0.200D+00 0.153D+00 0.852D-01 :DIRM : MEMORY 8/8 RESCALE 3.465 RED 0.695 PRED 0.425 NEXT 0.654 :INFO : DMIXM and Projections 0.852D-01 0.654D+00 :DIRP : |BROYD|= 0.706D-04 |PRATT|= 0.464D-04 ANGLE= 29.2 DEGREES :DIRB : |BROYD|= 0.148D-03 |PRATT|= 0.108D-03 ANGLE= 47.5 DEGREES MSEC1 MIXING SCHEME WITH 0.085 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546608 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522576 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511657 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192462 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303730 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.035 0.000 0.000 -151.035 partial forces :FOR003: 3.ATOM 15.249 0.000 0.000 -15.249 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.035 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.249 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.035000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.249000000 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 = 0.34258E+00 :EFG001: EFG = 0.47179 *10**21 V / m**2 V20 TOT/SRF= 0.40858 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23589 0.00000 0.00000 -0.23589 0.00000 0.00000 0.00000 -0.23589 0.00000 0.00000 -0.23589 0.00000 0.00000 0.00000 0.47179 0.00000 0.00000 0.47179 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60519 *10**21 V / m**2 V20 TOT/SRF= -3.98821 0.00456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30259 0.00000 0.00000 2.30259 0.00000 0.00000 0.00000 2.30259 0.00000 0.00000 2.30259 0.00000 0.00000 0.00000 -4.60519 0.00000 0.00000 -4.60519 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10778 *10**21 V / m**2 V20 TOT/SRF= -0.09334 -0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05389 0.00000 0.00000 0.05389 0.00000 0.00000 0.00000 0.05389 0.00000 0.00000 0.05389 0.00000 0.00000 0.00000 -0.10778 0.00000 0.00000 -0.10778 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.258 0.000 0.000 -701.258 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.262 0.000 0.000 -15.262 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404911E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404911E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045510E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045510E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559257E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6559257E-02 :DEN : DENSITY INTEGRALS = -5974.769517 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07605 0.54205 -0.46600 v5,v5c,v5x -1.37069 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67837 -0.67549 v5,v5c,v5x 0.00287 0.67837 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521885 -3.5521885 -3.5442080 -3.5442080 -3.5425726 :EIG00006: -3.5407628 -2.9732026 -2.9728350 -2.1773590 -2.1773064 :EIG00011: -2.1767671 -2.1766123 -2.1758966 -2.1758966 -2.1757648 :EIG00016: -2.1757648 -2.1747956 -2.1747581 -0.4962300 -0.3967043 :EIG00021: -0.0043902 0.0916682 0.1379814 0.1379814 0.1730795 :EIG00026: 0.2341084 0.2341084 0.2737158 0.2928084 0.3476145 :EIG00031: 0.3563673 0.3563673 0.3946630 0.4766942 0.5779522 :EIG00036: 0.5779522 0.6147446 0.7290013 0.7628730 0.8250659 :EIG00041: 0.8250659 0.8258012 0.9272348 1.0980771 1.1368631 :EIG00046: 1.1368631 1.1625612 1.2070868 1.2198687 1.2198687 :EIG00051: 1.3343439 1.3741308 1.5010787 1.5085821 1.5085821 :EIG00056: 1.6338749 1.6338749 1.6412633 1.7081678 1.7081678 :EIG00061: 1.7565635 1.7742095 1.8150340 1.9704072 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124283 0.178355 2.00000000 :BAN00025: 25 0.140338 0.206745 2.00000000 :BAN00026: 26 0.181410 0.244997 2.00000000 :BAN00027: 27 0.208352 0.250360 2.00000000 :BAN00028: 28 0.216127 0.296942 2.00000000 :BAN00029: 29 0.222593 0.315658 2.00000000 :BAN00030: 30 0.231472 0.347615 1.95338564 :BAN00031: 31 0.286650 0.366069 1.89409917 :BAN00032: 32 0.286712 0.370105 1.86352431 :BAN00033: 33 0.322302 0.460064 0.17758174 :BAN00034: 34 0.323062 0.484527 0.11140914 :BAN00035: 35 0.403066 0.577952 0.00000000 :BAN00036: 36 0.403100 0.578088 0.00000000 :BAN00037: 37 0.614745 0.793166 0.00000000 :BAN00038: 38 0.626996 0.816301 0.00000000 :BAN00039: 39 0.691247 0.863005 0.00000000 Energy to separate low and high energystates: -0.05439 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84096 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2494 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4387 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2691 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.484702 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851922 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.631866 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4399 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518440334 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444924451 Ry :2S 001: 2S -59.371574370 Ry :2PP001: 2P* -51.073539406 Ry :2P 001: 2P -50.156137550 Ry :3S 001: 3S -6.039704654 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.245 0.000 0.000 550.245 :1S 002: 1S -860.281524722 Ry :2S 002: 2S -108.413577854 Ry :2PP002: 2P* -96.770175378 Ry :2P 002: 2P -94.082885095 Ry :3S 002: 3S -13.170337669 Ry :3PP002: 3P* -9.259286176 Ry :3P 002: 3P -8.890231056 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982609 0.000000 14883.117437 14889.100047 :RTO002: 2 39.161584 0.000000 34991.570179 35030.731764 :RTO003: 3 13.990103 0.000000 0.000000 13.990103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513436 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523164 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512087 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192526 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546608 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522576 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511657 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192462 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000516 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000411 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000110 :DIS : CHARGE DISTANCE ( 0.0000516 for atom 1 spin 1) 0.0000345 :BIG check (qbig,qrms,qtot) 0.172D-04 0.273D-04 0.345D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000340 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000212 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.330D+01 :INFO : Number of Memory Steps 8 Skipping 421 :INFO : Reduction 0.9057 Expected 0.6540 Next 0.6217 All 0.9130 :INFO : Bounds 0.933D-01 0.200D+00 0.161D+00 0.933D-01 :DIRM : MEMORY 8/8 RESCALE 3.301 RED 0.906 PRED 0.654 NEXT 0.622 :INFO : DMIXM and Projections 0.933D-01 0.622D+00 :DIRP : |BROYD|= 0.130D-03 |PRATT|= 0.433D-04 ANGLE= 36.6 DEGREES :DIRB : |BROYD|= 0.261D-03 |PRATT|= 0.107D-03 ANGLE= 74.3 DEGREES MSEC1 MIXING SCHEME WITH 0.093 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7546134 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522706 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511725 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192501 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303726 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.013 0.000 0.000 -151.013 partial forces :FOR003: 3.ATOM 15.262 0.000 0.000 -15.262 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.013 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.262 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.013000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.262000000 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 = 0.34257E+00 :EFG001: EFG = 0.46888 *10**21 V / m**2 V20 TOT/SRF= 0.40606 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23444 0.00000 0.00000 -0.23444 0.00000 0.00000 0.00000 -0.23444 0.00000 0.00000 -0.23444 0.00000 0.00000 0.00000 0.46888 0.00000 0.00000 0.46888 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14773E+00 :EFG002: EFG = -4.60417 *10**21 V / m**2 V20 TOT/SRF= -3.98733 0.00457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30209 0.00000 0.00000 2.30209 0.00000 0.00000 0.00000 2.30209 0.00000 0.00000 2.30209 0.00000 0.00000 0.00000 -4.60417 0.00000 0.00000 -4.60417 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10774 *10**21 V / m**2 V20 TOT/SRF= -0.09330 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10774 0.00000 0.00000 -0.10774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.228 0.000 0.000 -701.228 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.286 0.000 0.000 -15.286 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404097E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404097E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045812E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045812E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558690E-02 :DEN : DENSITY INTEGRALS = -5974.768804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46600 v5,v5c,v5x -1.37068 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67836 -0.67549 v5,v5c,v5x 0.00287 0.67836 -0.67549 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521909 -3.5521909 -3.5442103 -3.5442103 -3.5425786 :EIG00006: -3.5407688 -2.9732060 -2.9728384 -2.1773653 -2.1773128 :EIG00011: -2.1767735 -2.1766187 -2.1759037 -2.1759037 -2.1757719 :EIG00016: -2.1757719 -2.1748029 -2.1747654 -0.4962336 -0.3967079 :EIG00021: -0.0043952 0.0916648 0.1379777 0.1379777 0.1730772 :EIG00026: 0.2341050 0.2341050 0.2737111 0.2928042 0.3476123 :EIG00031: 0.3563632 0.3563632 0.3946611 0.4766892 0.5779486 :EIG00036: 0.5779486 0.6147398 0.7289980 0.7628685 0.8250615 :EIG00041: 0.8250615 0.8257980 0.9272304 1.0980717 1.1368592 :EIG00046: 1.1368592 1.1625552 1.2070804 1.2198645 1.2198645 :EIG00051: 1.3343407 1.3741280 1.5010741 1.5085778 1.5085778 :EIG00056: 1.6338711 1.6338711 1.6412593 1.7081631 1.7081631 :EIG00061: 1.7565589 1.7742058 1.8150294 1.9704019 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124280 0.178352 2.00000000 :BAN00025: 25 0.140334 0.206740 2.00000000 :BAN00026: 26 0.181407 0.244994 2.00000000 :BAN00027: 27 0.208349 0.250357 2.00000000 :BAN00028: 28 0.216123 0.296938 2.00000000 :BAN00029: 29 0.222589 0.315653 2.00000000 :BAN00030: 30 0.231467 0.347613 1.95338839 :BAN00031: 31 0.286646 0.366065 1.89408808 :BAN00032: 32 0.286708 0.370101 1.86352372 :BAN00033: 33 0.322297 0.460060 0.17758884 :BAN00034: 34 0.323058 0.484523 0.11141097 :BAN00035: 35 0.403062 0.577949 0.00000000 :BAN00036: 36 0.403097 0.578084 0.00000000 :BAN00037: 37 0.614740 0.793161 0.00000000 :BAN00038: 38 0.626991 0.816298 0.00000000 :BAN00039: 39 0.691243 0.863001 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153123 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2494 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483603 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851923 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632147 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619253 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518735850 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444924905 Ry :2S 001: 2S -59.371577859 Ry :2PP001: 2P* -51.073542579 Ry :2P 001: 2P -50.156140750 Ry :3S 001: 3S -6.039708306 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.279 0.000 0.000 550.279 :1S 002: 1S -860.281537197 Ry :2S 002: 2S -108.413589282 Ry :2PP002: 2P* -96.770187030 Ry :2P 002: 2P -94.082896718 Ry :3S 002: 3S -13.170344734 Ry :3PP002: 3P* -9.259293199 Ry :3P 002: 3P -8.890237990 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982609 0.000000 14883.116600 14889.099210 :RTO002: 2 39.161609 0.000000 34991.573298 35030.734907 :RTO003: 3 13.990117 0.000000 0.000000 13.990117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513427 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523155 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512094 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192533 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7546134 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522706 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511725 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192501 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000358 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000324 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000068 :DIS : CHARGE DISTANCE ( 0.0000358 for atom 1 spin 1) 0.0000250 :BIG check (qbig,qrms,qtot) 0.119D-04 0.199D-04 0.250D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000276 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000213 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.320D+01 :INFO : Number of Memory Steps 8 Skipping 422 :INFO : Reduction 0.9131 Expected 0.6217 Next 0.3407 All 0.9758 :INFO : Bounds 0.956D-01 0.200D+00 0.294D+00 0.956D-01 :DIRM : MEMORY 8/8 RESCALE 3.203 RED 0.913 PRED 0.622 NEXT 0.341 :INFO : DMIXM and Projections 0.956D-01 0.341D+00 :DIRP : |BROYD|= 0.217D-03 |PRATT|= 0.350D-04 ANGLE= 25.9 DEGREES :DIRB : |BROYD|= 0.517D-03 |PRATT|= 0.106D-03 ANGLE= 26.0 DEGREES MSEC1 MIXING SCHEME WITH 0.096 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545072 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511984 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192492 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.949 0.000 0.000 -150.949 partial forces :FOR003: 3.ATOM 15.286 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.949 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.286 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.949000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.286000000 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 = 0.34257E+00 :EFG001: EFG = 0.46494 *10**21 V / m**2 V20 TOT/SRF= 0.40265 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23247 0.00000 0.00000 -0.23247 0.00000 0.00000 0.00000 -0.23247 0.00000 0.00000 -0.23247 0.00000 0.00000 0.00000 0.46494 0.00000 0.00000 0.46494 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60406 *10**21 V / m**2 V20 TOT/SRF= -3.98723 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30203 0.00000 0.00000 2.30203 0.00000 0.00000 0.00000 2.30203 0.00000 0.00000 2.30203 0.00000 0.00000 0.00000 -4.60406 0.00000 0.00000 -4.60406 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.331 0.000 0.000 -701.331 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.325 0.000 0.000 -15.325 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403594E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403594E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046650E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046650E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557960E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557960E-02 :DEN : DENSITY INTEGRALS = -5974.769184 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54203 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54203 -0.46601 v5,v5c,v5x -1.37067 -0.60349 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521923 -3.5521923 -3.5442118 -3.5442118 -3.5425838 :EIG00006: -3.5407740 -2.9732153 -2.9728476 -2.1773550 -2.1773025 :EIG00011: -2.1767634 -2.1766085 -2.1758943 -2.1758943 -2.1757625 :EIG00016: -2.1757625 -2.1747939 -2.1747564 -0.4962348 -0.3967082 :EIG00021: -0.0044015 0.0916614 0.1379761 0.1379761 0.1730756 :EIG00026: 0.2341038 0.2341038 0.2737064 0.2928008 0.3476108 :EIG00031: 0.3563602 0.3563602 0.3946599 0.4766851 0.5779474 :EIG00036: 0.5779474 0.6147346 0.7289947 0.7628623 0.8250549 :EIG00041: 0.8250549 0.8257953 0.9272242 1.0980616 1.1368532 :EIG00046: 1.1368532 1.1625448 1.2070726 1.2198599 1.2198599 :EIG00051: 1.3343379 1.3741270 1.5010679 1.5085731 1.5085731 :EIG00056: 1.6338654 1.6338654 1.6412546 1.7081564 1.7081564 :EIG00061: 1.7565519 1.7742019 1.8150230 1.9703927 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124277 0.178351 2.00000000 :BAN00025: 25 0.140333 0.206737 2.00000000 :BAN00026: 26 0.181405 0.244993 2.00000000 :BAN00027: 27 0.208347 0.250355 2.00000000 :BAN00028: 28 0.216120 0.296935 2.00000000 :BAN00029: 29 0.222585 0.315649 2.00000000 :BAN00030: 30 0.231463 0.347612 1.95339082 :BAN00031: 31 0.286643 0.366063 1.89407800 :BAN00032: 32 0.286705 0.370099 1.86352203 :BAN00033: 33 0.322295 0.460057 0.17759546 :BAN00034: 34 0.323055 0.484519 0.11141368 :BAN00035: 35 0.403059 0.577947 0.00000000 :BAN00036: 36 0.403093 0.578083 0.00000000 :BAN00037: 37 0.614735 0.793156 0.00000000 :BAN00038: 38 0.626984 0.816294 0.00000000 :BAN00039: 39 0.691238 0.862997 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2493 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.482583 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632574 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619261 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129456 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518681168 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444931595 Ry :2S 001: 2S -59.371586032 Ry :2PP001: 2P* -51.073550731 Ry :2P 001: 2P -50.156148899 Ry :3S 001: 3S -6.039711198 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.426 0.000 0.000 550.426 :1S 002: 1S -860.281518547 Ry :2S 002: 2S -108.413573564 Ry :2PP002: 2P* -96.770170807 Ry :2P 002: 2P -94.082880568 Ry :3S 002: 3S -13.170334347 Ry :3PP002: 3P* -9.259282900 Ry :3P 002: 3P -8.890227797 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982608 0.000000 14883.116030 14889.098638 :RTO002: 2 39.161434 0.000000 34991.577017 35030.738451 :RTO003: 3 13.990156 0.000000 0.000000 13.990156 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513623 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511958 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192613 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545072 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511984 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192492 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000160 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000037 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000113 :DIS : CHARGE DISTANCE ( 0.0000160 for atom 1 spin 1) 0.0000103 :BIG check (qbig,qrms,qtot) 0.534D-05 0.815D-05 0.103D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000150 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000133 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.314D+01 :INFO : Number of Memory Steps 8 Skipping 423 :INFO : Reduction 0.5851 Expected 0.3407 Next 0.4410 All 0.6168 :INFO : Bounds 0.155D+00 0.200D+00 0.227D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 3.137 RED 0.585 PRED 0.341 NEXT 0.441 :INFO : DMIXM and Projections 0.155D+00 0.441D+00 :DIRP : |BROYD|= 0.459D-04 |PRATT|= 0.302D-04 ANGLE= 23.8 DEGREES :DIRB : |BROYD|= 0.118D-03 |PRATT|= 0.106D-03 ANGLE= 37.3 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511986 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192530 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.905 0.000 0.000 -150.905 partial forces :FOR003: 3.ATOM 15.325 0.000 0.000 -15.325 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 -150.905 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.325 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 -150.905000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.325000000 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 = 0.34257E+00 :EFG001: EFG = 0.46363 *10**21 V / m**2 V20 TOT/SRF= 0.40152 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23182 0.00000 0.00000 -0.23182 0.00000 0.00000 0.00000 -0.23182 0.00000 0.00000 -0.23182 0.00000 0.00000 0.00000 0.46363 0.00000 0.00000 0.46363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60363 *10**21 V / m**2 V20 TOT/SRF= -3.98686 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30181 0.00000 0.00000 2.30181 0.00000 0.00000 0.00000 2.30181 0.00000 0.00000 2.30181 0.00000 0.00000 0.00000 -4.60363 0.00000 0.00000 -4.60363 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09324 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.305 0.000 0.000 -701.305 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.330 0.000 0.000 -15.330 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403697E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403697E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046761E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046761E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557773E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557773E-02 :DEN : DENSITY INTEGRALS = -5974.768871 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54203 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54203 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521950 -3.5521950 -3.5442145 -3.5442145 -3.5425866 :EIG00006: -3.5407769 -2.9732145 -2.9728469 -2.1773576 -2.1773051 :EIG00011: -2.1767660 -2.1766111 -2.1758969 -2.1758969 -2.1757651 :EIG00016: -2.1757651 -2.1747966 -2.1747591 -0.4962363 -0.3967099 :EIG00021: -0.0044027 0.0916600 0.1379740 0.1379740 0.1730737 :EIG00026: 0.2341019 0.2341019 0.2737039 0.2927980 0.3476084 :EIG00031: 0.3563581 0.3563581 0.3946574 0.4766834 0.5779452 :EIG00036: 0.5779452 0.6147331 0.7289931 0.7628602 0.8250539 :EIG00041: 0.8250539 0.8257932 0.9272231 1.0980605 1.1368521 :EIG00046: 1.1368521 1.1625425 1.2070704 1.2198583 1.2198583 :EIG00051: 1.3343363 1.3741256 1.5010670 1.5085719 1.5085719 :EIG00056: 1.6338645 1.6338645 1.6412538 1.7081550 1.7081550 :EIG00061: 1.7565497 1.7742007 1.8150214 1.9703914 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124275 0.178349 2.00000000 :BAN00025: 25 0.140331 0.206735 2.00000000 :BAN00026: 26 0.181403 0.244991 2.00000000 :BAN00027: 27 0.208346 0.250353 2.00000000 :BAN00028: 28 0.216117 0.296932 2.00000000 :BAN00029: 29 0.222584 0.315647 2.00000000 :BAN00030: 30 0.231461 0.347609 1.95339053 :BAN00031: 31 0.286641 0.366061 1.89407890 :BAN00032: 32 0.286703 0.370097 1.86352204 :BAN00033: 33 0.322292 0.460055 0.17759580 :BAN00034: 34 0.323052 0.484517 0.11141273 :BAN00035: 35 0.403056 0.577945 0.00000000 :BAN00036: 36 0.403090 0.578081 0.00000000 :BAN00037: 37 0.614733 0.793154 0.00000000 :BAN00038: 38 0.626982 0.816292 0.00000000 :BAN00039: 39 0.691236 0.862996 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2493 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.482535 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632567 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619260 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129455 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518817172 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444934896 Ry :2S 001: 2S -59.371589795 Ry :2PP001: 2P* -51.073554463 Ry :2P 001: 2P -50.156152632 Ry :3S 001: 3S -6.039714040 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.425 0.000 0.000 550.425 :1S 002: 1S -860.281521091 Ry :2S 002: 2S -108.413576188 Ry :2PP002: 2P* -96.770173410 Ry :2P 002: 2P -94.082883174 Ry :3S 002: 3S -13.170336995 Ry :3PP002: 3P* -9.259285539 Ry :3P 002: 3P -8.890230431 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982605 0.000000 14883.115683 14889.098288 :RTO002: 2 39.161458 0.000000 34991.577843 35030.739301 :RTO003: 3 13.990152 0.000000 0.000000 13.990152 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513535 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523170 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511960 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192598 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511986 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192530 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000252 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000035 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000066 :DIS : CHARGE DISTANCE ( 0.0000252 for atom 1 spin 1) 0.0000118 :BIG check (qbig,qrms,qtot) 0.841D-05 0.107D-04 0.118D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000119 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000124 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.310D+01 :INFO : Number of Memory Steps 8 Skipping 424 :INFO : Reduction 0.8680 Expected 0.4410 Next 0.3698 All 0.9230 :INFO : Bounds 0.168D+00 0.200D+00 0.270D+00 0.168D+00 :DIRM : MEMORY 8/8 RESCALE 3.098 RED 0.868 PRED 0.441 NEXT 0.370 :INFO : DMIXM and Projections 0.168D+00 0.370D+00 :DIRP : |BROYD|= 0.443D-04 |PRATT|= 0.257D-04 ANGLE= 43.2 DEGREES :DIRB : |BROYD|= 0.918D-04 |PRATT|= 0.106D-03 ANGLE= 59.5 DEGREES MSEC1 MIXING SCHEME WITH 0.168 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544956 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522990 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511952 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192580 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303724 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.880 0.000 0.000 -150.880 partial forces :FOR003: 3.ATOM 15.330 0.000 0.000 -15.330 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.880 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.330 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.880000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.330000000 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 = 0.34257E+00 :EFG001: EFG = 0.46235 *10**21 V / m**2 V20 TOT/SRF= 0.40040 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23117 0.00000 0.00000 -0.23117 0.00000 0.00000 0.00000 -0.23117 0.00000 0.00000 -0.23117 0.00000 0.00000 0.00000 0.46235 0.00000 0.00000 0.46235 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60292 *10**21 V / m**2 V20 TOT/SRF= -3.98624 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30146 0.00000 0.00000 2.30146 0.00000 0.00000 0.00000 2.30146 0.00000 0.00000 2.30146 0.00000 0.00000 0.00000 -4.60292 0.00000 0.00000 -4.60292 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10766 *10**21 V / m**2 V20 TOT/SRF= -0.09323 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 0.05383 0.00000 0.00000 0.05383 0.00000 0.00000 0.00000 -0.10766 0.00000 0.00000 -0.10766 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.246 0.000 0.000 -701.246 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.333 0.000 0.000 -15.333 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403859E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403859E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046785E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046785E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557624E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557624E-02 :DEN : DENSITY INTEGRALS = -5974.768521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521966 -3.5521966 -3.5442161 -3.5442161 -3.5425879 :EIG00006: -3.5407781 -2.9732129 -2.9728453 -2.1773624 -2.1773099 :EIG00011: -2.1767707 -2.1766158 -2.1759017 -2.1759017 -2.1757699 :EIG00016: -2.1757699 -2.1748013 -2.1747638 -0.4962382 -0.3967122 :EIG00021: -0.0044034 0.0916592 0.1379722 0.1379722 0.1730725 :EIG00026: 0.2341001 0.2341001 0.2737023 0.2927961 0.3476070 :EIG00031: 0.3563567 0.3563567 0.3946558 0.4766817 0.5779431 :EIG00036: 0.5779431 0.6147318 0.7289921 0.7628586 0.8250534 :EIG00041: 0.8250534 0.8257910 0.9272224 1.0980602 1.1368513 :EIG00046: 1.1368513 1.1625411 1.2070687 1.2198569 1.2198569 :EIG00051: 1.3343347 1.3741238 1.5010666 1.5085710 1.5085710 :EIG00056: 1.6338639 1.6338639 1.6412535 1.7081543 1.7081543 :EIG00061: 1.7565478 1.7741996 1.8150206 1.9703910 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124274 0.178347 2.00000000 :BAN00025: 25 0.140329 0.206733 2.00000000 :BAN00026: 26 0.181402 0.244989 2.00000000 :BAN00027: 27 0.208344 0.250351 2.00000000 :BAN00028: 28 0.216116 0.296931 2.00000000 :BAN00029: 29 0.222583 0.315645 2.00000000 :BAN00030: 30 0.231461 0.347608 1.95339083 :BAN00031: 31 0.286640 0.366059 1.89407845 :BAN00032: 32 0.286702 0.370096 1.86352165 :BAN00033: 33 0.322291 0.460053 0.17759664 :BAN00034: 34 0.323051 0.484516 0.11141243 :BAN00035: 35 0.403055 0.577943 0.00000000 :BAN00036: 36 0.403089 0.578079 0.00000000 :BAN00037: 37 0.614732 0.793153 0.00000000 :BAN00038: 38 0.626981 0.816291 0.00000000 :BAN00039: 39 0.691235 0.862995 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2493 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.482652 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632513 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619258 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129453 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.518967127 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444934275 Ry :2S 001: 2S -59.371590123 Ry :2PP001: 2P* -51.073554660 Ry :2P 001: 2P -50.156152842 Ry :3S 001: 3S -6.039715566 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.400 0.000 0.000 550.400 :1S 002: 1S -860.281526962 Ry :2S 002: 2S -108.413581757 Ry :2PP002: 2P* -96.770179022 Ry :2P 002: 2P -94.082888780 Ry :3S 002: 3S -13.170341911 Ry :3PP002: 3P* -9.259290432 Ry :3P 002: 3P -8.890235306 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982601 0.000000 14883.115211 14889.097812 :RTO002: 2 39.161518 0.000000 34991.578474 35030.739991 :RTO003: 3 13.990145 0.000000 0.000000 13.990145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513485 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523161 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512011 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192581 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544956 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522990 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511952 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192580 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000263 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000062 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000014 :DIS : CHARGE DISTANCE ( 0.0000263 for atom 1 spin 1) 0.0000113 :BIG check (qbig,qrms,qtot) 0.877D-05 0.110D-04 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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000100 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000119 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.308D+01 :INFO : Number of Memory Steps 8 Skipping 425 :INFO : Reduction 0.8980 Expected 0.3698 Next 0.1017 All 0.9496 :INFO : Bounds 0.177D+00 0.200D+00 0.983D+00 0.177D+00 :DIRM : MEMORY 8/8 RESCALE 3.079 RED 0.898 PRED 0.370 NEXT 0.102 :INFO : DMIXM and Projections 0.177D+00 0.102D+00 :DIRP : |BROYD|= 0.864D-04 |PRATT|= 0.225D-04 ANGLE= 40.8 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.106D-03 ANGLE= 40.5 DEGREES MSEC1 MIXING SCHEME WITH 0.177 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523037 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511996 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192633 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303723 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.846 0.000 0.000 -150.846 partial forces :FOR003: 3.ATOM 15.333 0.000 0.000 -15.333 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.846 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.333 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.846000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.333000000 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 = 0.34256E+00 :EFG001: EFG = 0.45941 *10**21 V / m**2 V20 TOT/SRF= 0.39786 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22970 0.00000 0.00000 -0.22970 0.00000 0.00000 0.00000 -0.22970 0.00000 0.00000 -0.22970 0.00000 0.00000 0.00000 0.45941 0.00000 0.00000 0.45941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60186 *10**21 V / m**2 V20 TOT/SRF= -3.98533 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30093 0.00000 0.00000 2.30093 0.00000 0.00000 0.00000 2.30093 0.00000 0.00000 2.30093 0.00000 0.00000 0.00000 -4.60186 0.00000 0.00000 -4.60186 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.306 0.000 0.000 -701.306 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403871E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403871E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047046E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047046E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557243E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557243E-02 :DEN : DENSITY INTEGRALS = -5974.768459 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521976 -3.5521976 -3.5442170 -3.5442170 -3.5425882 :EIG00006: -3.5407785 -2.9732130 -2.9728454 -2.1773642 -2.1773117 :EIG00011: -2.1767725 -2.1766176 -2.1759037 -2.1759037 -2.1757719 :EIG00016: -2.1757719 -2.1748035 -2.1747661 -0.4962411 -0.3967150 :EIG00021: -0.0044056 0.0916569 0.1379699 0.1379699 0.1730705 :EIG00026: 0.2340978 0.2340978 0.2737007 0.2927942 0.3476055 :EIG00031: 0.3563549 0.3563549 0.3946543 0.4766795 0.5779415 :EIG00036: 0.5779415 0.6147287 0.7289898 0.7628559 0.8250514 :EIG00041: 0.8250514 0.8257878 0.9272206 1.0980584 1.1368488 :EIG00046: 1.1368488 1.1625373 1.2070655 1.2198544 1.2198544 :EIG00051: 1.3343328 1.3741212 1.5010647 1.5085694 1.5085694 :EIG00056: 1.6338621 1.6338621 1.6412505 1.7081515 1.7081515 :EIG00061: 1.7565445 1.7741967 1.8150185 1.9703892 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124272 0.178344 2.00000000 :BAN00025: 25 0.140326 0.206732 2.00000000 :BAN00026: 26 0.181399 0.244987 2.00000000 :BAN00027: 27 0.208341 0.250349 2.00000000 :BAN00028: 28 0.216114 0.296929 2.00000000 :BAN00029: 29 0.222581 0.315644 2.00000000 :BAN00030: 30 0.231458 0.347606 1.95339141 :BAN00031: 31 0.286638 0.366057 1.89407777 :BAN00032: 32 0.286700 0.370094 1.86352168 :BAN00033: 33 0.322289 0.460051 0.17759601 :BAN00034: 34 0.323049 0.484514 0.11141313 :BAN00035: 35 0.403053 0.577942 0.00000000 :BAN00036: 36 0.403087 0.578077 0.00000000 :BAN00037: 37 0.614729 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816289 0.00000000 :BAN00039: 39 0.691233 0.862993 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84094 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43146 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153119 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3387 1.2493 1.2233 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.482887 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851917 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.632577 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619258 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129453 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519078232 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9401784741 = 26.1208047531 sum_i Sigma_oo(i)*n(i)/2= 81.5852884954 *n/2= 81.5876149476 :EORB -0.683160620926 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444926841 Ry :2S 001: 2S -59.371585622 Ry :2PP001: 2P* -51.073549746 Ry :2P 001: 2P -50.156147965 Ry :3S 001: 3S -6.039716100 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.468 0.000 0.000 550.468 :1S 002: 1S -860.281527845 Ry :2S 002: 2S -108.413583052 Ry :2PP002: 2P* -96.770180240 Ry :2P 002: 2P -94.082890009 Ry :3S 002: 3S -13.170343828 Ry :3PP002: 3P* -9.259292355 Ry :3P 002: 3P -8.890237238 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982618 0.000000 14883.114332 14889.096949 :RTO002: 2 39.161541 0.000000 34991.580104 35030.741646 :RTO003: 3 13.990147 0.000000 0.000000 13.990147 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513542 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523112 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512036 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192576 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523037 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511996 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192633 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000128 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000040 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000048 :DIS : CHARGE DISTANCE ( 0.0000128 for atom 1 spin 1) 0.0000072 :BIG check (qbig,qrms,qtot) 0.425D-05 0.581D-05 0.721D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88503 DISTAN 0.0000068 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000085 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.321D+01 :INFO : Number of Memory Steps 8 Skipping 426 :INFO : Reduction 0.6975 Expected 0.1017 Next 0.5618 All 0.7159 :INFO : Bounds 0.247D+00 0.200D+00 0.178D+00 0.178D+00 :DIRM : MEMORY 8/8 RESCALE 3.213 RED 0.698 PRED 0.102 NEXT 0.562 :INFO : DMIXM and Projections 0.178D+00 0.562D+00 :DIRP : |BROYD|= 0.898D-04 |PRATT|= 0.160D-04 ANGLE= 54.7 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.765D-04 ANGLE= 30.8 DEGREES MSEC1 MIXING SCHEME WITH 0.178 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544316 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523131 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512084 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192627 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.303722 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.838 0.000 0.000 -150.838 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -150.838 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -150.838000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34256E+00 :EFG001: EFG = 0.45826 *10**21 V / m**2 V20 TOT/SRF= 0.39686 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22913 0.00000 0.00000 -0.22913 0.00000 0.00000 0.00000 -0.22913 0.00000 0.00000 -0.22913 0.00000 0.00000 0.00000 0.45826 0.00000 0.00000 0.45826 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60224 *10**21 V / m**2 V20 TOT/SRF= -3.98565 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30112 0.00000 0.00000 2.30112 0.00000 0.00000 0.00000 2.30112 0.00000 0.00000 2.30112 0.00000 0.00000 0.00000 -4.60224 0.00000 0.00000 -4.60224 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.470 0.000 0.000 -701.470 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.346 0.000 0.000 -15.346 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404027E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404027E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047352E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047352E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557047E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557047E-02 :DEN : DENSITY INTEGRALS = -5974.768681 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521953 -3.5521953 -3.5442147 -3.5442147 -3.5425862 :EIG00006: -3.5407765 -2.9732140 -2.9728464 -2.1773624 -2.1773099 :EIG00011: -2.1767707 -2.1766158 -2.1759020 -2.1759020 -2.1757702 :EIG00016: -2.1757702 -2.1748019 -2.1747644 -0.4962421 -0.3967154 :EIG00021: -0.0044067 0.0916562 0.1379703 0.1379703 0.1730712 :EIG00026: 0.2340978 0.2340978 0.2737013 0.2927950 0.3476068 :EIG00031: 0.3563556 0.3563556 0.3946562 0.4766795 0.5779425 :EIG00036: 0.5779425 0.6147269 0.7289889 0.7628547 0.8250501 :EIG00041: 0.8250501 0.8257868 0.9272193 1.0980570 1.1368469 :EIG00046: 1.1368469 1.1625348 1.2070642 1.2198534 1.2198534 :EIG00051: 1.3343325 1.3741205 1.5010632 1.5085690 1.5085690 :EIG00056: 1.6338610 1.6338610 1.6412479 1.7081498 1.7081498 :EIG00061: 1.7565429 1.7741950 1.8150178 1.9703878 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124271 0.178344 2.00000000 :BAN00025: 25 0.140326 0.206732 2.00000000 :BAN00026: 26 0.181399 0.244987 2.00000000 :BAN00027: 27 0.208341 0.250350 2.00000000 :BAN00028: 28 0.216115 0.296930 2.00000000 :BAN00029: 29 0.222580 0.315644 2.00000000 :BAN00030: 30 0.231457 0.347608 1.95339279 :BAN00031: 31 0.286639 0.366058 1.89407435 :BAN00032: 32 0.286701 0.370094 1.86352119 :BAN00033: 33 0.322291 0.460052 0.17759642 :BAN00034: 34 0.323051 0.484514 0.11141525 :BAN00035: 35 0.403054 0.577943 0.00000000 :BAN00036: 36 0.403088 0.578078 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816288 0.00000000 :BAN00039: 39 0.691233 0.862991 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152812 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.436492 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.636156 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519188946 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444921515 Ry :2S 001: 2S -59.371580988 Ry :2PP001: 2P* -51.073545007 Ry :2P 001: 2P -50.156143235 Ry :3S 001: 3S -6.039713665 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.588 0.000 0.000 550.588 :1S 002: 1S -860.281526189 Ry :2S 002: 2S -108.413581619 Ry :2PP002: 2P* -96.770178794 Ry :2P 002: 2P -94.082888567 Ry :3S 002: 3S -13.170341984 Ry :3PP002: 3P* -9.259290521 Ry :3P 002: 3P -8.890235398 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982702 0.000000 14883.114068 14889.096769 :RTO002: 2 39.161179 0.000000 34991.581015 35030.742194 :RTO003: 3 13.990169 0.000000 0.000000 13.990169 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517280 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520044 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512669 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193142 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544316 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523131 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512084 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192627 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000589 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000469 :DIS : CHARGE DISTANCE ( 0.0003255 for atom 1 spin 1) 0.0001438 :BIG check (qbig,qrms,qtot) 0.109D-03 0.136D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000428 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001038 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 427 :INFO : Reduction 9.7032 Expected 0.5618 Next 0.0477 All 11.9657 :INFO : Bounds 0.890D-01 0.200D+00 0.210D+01 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 3.321 RED 9.703 PRED 0.562 NEXT 0.048 :INFO : DMIXM and Projections 0.890D-01 0.477D-01 :DIRP : |BROYD|= 0.276D-04 |PRATT|= 0.524D-04 ANGLE= 77.8 DEGREES :DIRB : |BROYD|= 0.723D-04 |PRATT|= 0.459D-03 ANGLE= 119.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544337 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523132 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512078 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192622 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.882 0.000 0.000 -150.882 partial forces :FOR003: 3.ATOM 15.346 0.000 0.000 -15.346 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.882 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.346 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.882000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.346000000 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 = 0.34256E+00 :EFG001: EFG = 0.45923 *10**21 V / m**2 V20 TOT/SRF= 0.39771 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22962 0.00000 0.00000 -0.22962 0.00000 0.00000 0.00000 -0.22962 0.00000 0.00000 -0.22962 0.00000 0.00000 0.00000 0.45923 0.00000 0.00000 0.45923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60251 *10**21 V / m**2 V20 TOT/SRF= -3.98589 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30126 0.00000 0.00000 2.30126 0.00000 0.00000 0.00000 2.30126 0.00000 0.00000 2.30126 0.00000 0.00000 0.00000 -4.60251 0.00000 0.00000 -4.60251 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.498 0.000 0.000 -701.498 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.344 0.000 0.000 -15.344 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404051E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404051E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047350E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047350E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557139E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557139E-02 :DEN : DENSITY INTEGRALS = -5974.768605 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521948 -3.5521948 -3.5442143 -3.5442143 -3.5425864 :EIG00006: -3.5407766 -2.9732129 -2.9728453 -2.1773631 -2.1773106 :EIG00011: -2.1767715 -2.1766166 -2.1759027 -2.1759027 -2.1757709 :EIG00016: -2.1757709 -2.1748026 -2.1747651 -0.4962418 -0.3967150 :EIG00021: -0.0044065 0.0916563 0.1379706 0.1379706 0.1730714 :EIG00026: 0.2340981 0.2340981 0.2737016 0.2927953 0.3476073 :EIG00031: 0.3563559 0.3563559 0.3946565 0.4766799 0.5779429 :EIG00036: 0.5779429 0.6147274 0.7289893 0.7628552 0.8250503 :EIG00041: 0.8250503 0.8257876 0.9272196 1.0980575 1.1368474 :EIG00046: 1.1368474 1.1625357 1.2070649 1.2198539 1.2198539 :EIG00051: 1.3343330 1.3741210 1.5010633 1.5085691 1.5085691 :EIG00056: 1.6338614 1.6338614 1.6412481 1.7081502 1.7081502 :EIG00061: 1.7565437 1.7741957 1.8150182 1.9703882 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124271 0.178344 2.00000000 :BAN00025: 25 0.140327 0.206733 2.00000000 :BAN00026: 26 0.181400 0.244987 2.00000000 :BAN00027: 27 0.208342 0.250351 2.00000000 :BAN00028: 28 0.216115 0.296930 2.00000000 :BAN00029: 29 0.222580 0.315644 2.00000000 :BAN00030: 30 0.231457 0.347608 1.95339287 :BAN00031: 31 0.286639 0.366058 1.89407341 :BAN00032: 32 0.286701 0.370094 1.86352167 :BAN00033: 33 0.322291 0.460052 0.17759672 :BAN00034: 34 0.323051 0.484515 0.11141534 :BAN00035: 35 0.403054 0.577943 0.00000000 :BAN00036: 36 0.403089 0.578079 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816288 0.00000000 :BAN00039: 39 0.691233 0.862992 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152813 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.436302 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.636168 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519187358 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444922999 Ry :2S 001: 2S -59.371581813 Ry :2PP001: 2P* -51.073545922 Ry :2P 001: 2P -50.156144142 Ry :3S 001: 3S -6.039713460 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.596 0.000 0.000 550.596 :1S 002: 1S -860.281528804 Ry :2S 002: 2S -108.413583759 Ry :2PP002: 2P* -96.770181027 Ry :2P 002: 2P -94.082890787 Ry :3S 002: 3S -13.170342772 Ry :3PP002: 3P* -9.259291296 Ry :3P 002: 3P -8.890236147 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982701 0.000000 14883.114311 14889.097012 :RTO002: 2 39.161179 0.000000 34991.580833 35030.742012 :RTO003: 3 13.990162 0.000000 0.000000 13.990162 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517269 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520054 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512668 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193139 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544337 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523132 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512078 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192622 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003255 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000587 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000472 :DIS : CHARGE DISTANCE ( 0.0003255 for atom 1 spin 1) 0.0001438 :BIG check (qbig,qrms,qtot) 0.108D-03 0.136D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000423 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001045 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.344D+01 :INFO : Number of Memory Steps 8 Skipping 428 :INFO : Reduction 0.9977 Expected 0.0477 Next 0.0548 All 1.0063 :INFO : Bounds 0.884D-01 0.200D+00 0.182D+01 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 3.439 RED 0.998 PRED 0.048 NEXT 0.055 :INFO : DMIXM and Projections 0.884D-01 0.548D-01 :DIRP : |BROYD|= 0.638D-04 |PRATT|= 0.533D-04 ANGLE= 97.2 DEGREES :DIRB : |BROYD|= 0.195D-03 |PRATT|= 0.459D-03 ANGLE= 54.0 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544383 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523101 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512065 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192643 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302414 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.902 0.000 0.000 -150.902 partial forces :FOR003: 3.ATOM 15.344 0.000 0.000 -15.344 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 -150.902 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.344 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 -150.902000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.344000000 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 = 0.34256E+00 :EFG001: EFG = 0.45695 *10**21 V / m**2 V20 TOT/SRF= 0.39573 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22848 0.00000 0.00000 -0.22848 0.00000 0.00000 0.00000 -0.22848 0.00000 0.00000 -0.22848 0.00000 0.00000 0.00000 0.45695 0.00000 0.00000 0.45695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60159 *10**21 V / m**2 V20 TOT/SRF= -3.98509 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30079 0.00000 0.00000 2.30079 0.00000 0.00000 0.00000 2.30079 0.00000 0.00000 2.30079 0.00000 0.00000 0.00000 -4.60159 0.00000 0.00000 -4.60159 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.316 0.000 0.000 -701.316 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.352 0.000 0.000 -15.352 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403892E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403892E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047257E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047257E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556938E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556938E-02 :DEN : DENSITY INTEGRALS = -5974.768617 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46602 v5,v5c,v5x -1.37065 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521983 -3.5521983 -3.5442178 -3.5442178 -3.5425887 :EIG00006: -3.5407789 -2.9732161 -2.9728484 -2.1773617 -2.1773091 :EIG00011: -2.1767700 -2.1766151 -2.1759013 -2.1759013 -2.1757695 :EIG00016: -2.1757695 -2.1748012 -2.1747638 -0.4962421 -0.3967158 :EIG00021: -0.0044070 0.0916558 0.1379690 0.1379690 0.1730698 :EIG00026: 0.2340969 0.2340969 0.2736994 0.2927929 0.3476045 :EIG00031: 0.3563540 0.3563540 0.3946537 0.4766782 0.5779407 :EIG00036: 0.5779407 0.6147266 0.7289883 0.7628535 0.8250497 :EIG00041: 0.8250497 0.8257856 0.9272188 1.0980558 1.1368466 :EIG00046: 1.1368466 1.1625335 1.2070627 1.2198525 1.2198525 :EIG00051: 1.3343313 1.3741200 1.5010632 1.5085683 1.5085683 :EIG00056: 1.6338604 1.6338604 1.6412487 1.7081493 1.7081493 :EIG00061: 1.7565415 1.7741946 1.8150168 1.9703868 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124271 0.178343 2.00000000 :BAN00025: 25 0.140325 0.206730 2.00000000 :BAN00026: 26 0.181398 0.244986 2.00000000 :BAN00027: 27 0.208340 0.250349 2.00000000 :BAN00028: 28 0.216113 0.296928 2.00000000 :BAN00029: 29 0.222580 0.315642 2.00000000 :BAN00030: 30 0.231457 0.347605 1.95339186 :BAN00031: 31 0.286637 0.366056 1.89407745 :BAN00032: 32 0.286699 0.370093 1.86352050 :BAN00033: 33 0.322289 0.460050 0.17759656 :BAN00034: 34 0.323049 0.484513 0.11141363 :BAN00035: 35 0.403052 0.577941 0.00000000 :BAN00036: 36 0.403086 0.578076 0.00000000 :BAN00037: 37 0.614727 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816287 0.00000000 :BAN00039: 39 0.691232 0.862991 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84094 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43150 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152821 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2236 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.436644 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851978 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.636126 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519248417 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444925631 Ry :2S 001: 2S -59.371585537 Ry :2PP001: 2P* -51.073549535 Ry :2P 001: 2P -50.156147765 Ry :3S 001: 3S -6.039716740 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.507 0.000 0.000 550.507 :1S 002: 1S -860.281521414 Ry :2S 002: 2S -108.413577786 Ry :2PP002: 2P* -96.770174763 Ry :2P 002: 2P -94.082884563 Ry :3S 002: 3S -13.170341132 Ry :3PP002: 3P* -9.259289692 Ry :3P 002: 3P -8.890234624 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982690 0.000000 14883.113777 14889.096467 :RTO002: 2 39.161181 0.000000 34991.581207 35030.742388 :RTO003: 3 13.990181 0.000000 0.000000 13.990181 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517164 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520129 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512647 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544383 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523101 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512065 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192643 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003066 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000596 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000450 :DIS : CHARGE DISTANCE ( 0.0003066 for atom 1 spin 1) 0.0001371 :BIG check (qbig,qrms,qtot) 0.102D-03 0.129D-03 0.137D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000435 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001002 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.369D+01 :INFO : Number of Memory Steps 8 Skipping 429 :INFO : Reduction 0.9944 Expected 0.0548 Next 0.0345 All 0.9600 :INFO : Bounds 0.921D-01 0.200D+00 0.290D+01 0.921D-01 :DIRM : MEMORY 8/8 RESCALE 3.693 RED 0.994 PRED 0.055 NEXT 0.035 :INFO : DMIXM and Projections 0.921D-01 0.345D-01 :DIRP : |BROYD|= 0.590D-04 |PRATT|= 0.613D-04 ANGLE= 70.4 DEGREES :DIRB : |BROYD|= 0.149D-03 |PRATT|= 0.459D-03 ANGLE= 116.7 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544402 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523118 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512076 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192604 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302415 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.809 0.000 0.000 -150.809 partial forces :FOR003: 3.ATOM 15.352 0.000 0.000 -15.352 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 -150.809 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.352 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 -150.809000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.352000000 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 = 0.34256E+00 :EFG001: EFG = 0.45905 *10**21 V / m**2 V20 TOT/SRF= 0.39755 -0.01024 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22953 0.00000 0.00000 -0.22953 0.00000 0.00000 0.00000 -0.22953 0.00000 0.00000 -0.22953 0.00000 0.00000 0.00000 0.45905 0.00000 0.00000 0.45905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60263 *10**21 V / m**2 V20 TOT/SRF= -3.98599 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30131 0.00000 0.00000 2.30131 0.00000 0.00000 0.00000 2.30131 0.00000 0.00000 2.30131 0.00000 0.00000 0.00000 -4.60263 0.00000 0.00000 -4.60263 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.452 0.000 0.000 -701.452 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.343 0.000 0.000 -15.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047275E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047275E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557149E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557149E-02 :DEN : DENSITY INTEGRALS = -5974.768831 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67548 v5,v5c,v5x 0.00286 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521941 -3.5521941 -3.5442135 -3.5442135 -3.5425855 :EIG00006: -3.5407757 -2.9732146 -2.9728470 -2.1773608 -2.1773083 :EIG00011: -2.1767692 -2.1766143 -2.1759003 -2.1759003 -2.1757685 :EIG00016: -2.1757685 -2.1748002 -2.1747627 -0.4962410 -0.3967143 :EIG00021: -0.0044057 0.0916574 0.1379713 0.1379713 0.1730725 :EIG00026: 0.2340988 0.2340988 0.2737022 0.2927958 0.3476081 :EIG00031: 0.3563565 0.3563565 0.3946575 0.4766805 0.5779433 :EIG00036: 0.5779433 0.6147279 0.7289899 0.7628555 0.8250509 :EIG00041: 0.8250509 0.8257876 0.9272200 1.0980576 1.1368476 :EIG00046: 1.1368476 1.1625358 1.2070653 1.2198542 1.2198542 :EIG00051: 1.3343332 1.3741212 1.5010641 1.5085698 1.5085698 :EIG00056: 1.6338616 1.6338616 1.6412487 1.7081507 1.7081507 :EIG00061: 1.7565437 1.7741957 1.8150188 1.9703884 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124272 0.178345 2.00000000 :BAN00025: 25 0.140327 0.206733 2.00000000 :BAN00026: 26 0.181400 0.244988 2.00000000 :BAN00027: 27 0.208342 0.250352 2.00000000 :BAN00028: 28 0.216116 0.296931 2.00000000 :BAN00029: 29 0.222581 0.315645 2.00000000 :BAN00030: 30 0.231458 0.347609 1.95339328 :BAN00031: 31 0.286640 0.366059 1.89407246 :BAN00032: 32 0.286702 0.370095 1.86352086 :BAN00033: 33 0.322292 0.460053 0.17759782 :BAN00034: 34 0.323052 0.484515 0.11141558 :BAN00035: 35 0.403055 0.577943 0.00000000 :BAN00036: 36 0.403089 0.578079 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626978 0.816288 0.00000000 :BAN00039: 39 0.691234 0.862992 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152810 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.436363 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851980 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.636118 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519115992 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444922118 Ry :2S 001: 2S -59.371580776 Ry :2PP001: 2P* -51.073544898 Ry :2P 001: 2P -50.156143118 Ry :3S 001: 3S -6.039712639 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.569 0.000 0.000 550.569 :1S 002: 1S -860.281523725 Ry :2S 002: 2S -108.413579317 Ry :2PP002: 2P* -96.770176462 Ry :2P 002: 2P -94.082886239 Ry :3S 002: 3S -13.170340283 Ry :3PP002: 3P* -9.259288828 Ry :3P 002: 3P -8.890233718 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982698 0.000000 14883.114305 14889.097002 :RTO002: 2 39.161167 0.000000 34991.580386 35030.741553 :RTO003: 3 13.990172 0.000000 0.000000 13.990172 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517306 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1520024 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512666 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193152 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544402 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523118 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512076 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192604 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003264 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000598 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0003264 for atom 1 spin 1) 0.0001454 :BIG check (qbig,qrms,qtot) 0.109D-03 0.137D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000422 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001039 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.401D+01 :INFO : Number of Memory Steps 8 Skipping 430 :INFO : Reduction 1.0034 Expected 0.0345 Next 0.0252 All 1.0353 :INFO : Bounds 0.890D-01 0.200D+00 0.397D+01 0.890D-01 :DIRM : MEMORY 8/8 RESCALE 4.009 RED 1.003 PRED 0.035 NEXT 0.025 :INFO : DMIXM and Projections 0.890D-01 0.252D-01 :DIRP : |BROYD|= 0.431D-04 |PRATT|= 0.623D-04 ANGLE= 79.7 DEGREES :DIRB : |BROYD|= 0.659D-04 |PRATT|= 0.460D-03 ANGLE= 94.2 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544546 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523095 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512055 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192577 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.883 0.000 0.000 -150.883 partial forces :FOR003: 3.ATOM 15.343 0.000 0.000 -15.343 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 -150.883 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.343 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 -150.883000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.343000000 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 = 0.34256E+00 :EFG001: EFG = 0.46033 *10**21 V / m**2 V20 TOT/SRF= 0.39866 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23017 0.00000 0.00000 -0.23017 0.00000 0.00000 0.00000 -0.23017 0.00000 0.00000 -0.23017 0.00000 0.00000 0.00000 0.46033 0.00000 0.00000 0.46033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60321 *10**21 V / m**2 V20 TOT/SRF= -3.98650 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30160 0.00000 0.00000 2.30160 0.00000 0.00000 0.00000 2.30160 0.00000 0.00000 2.30160 0.00000 0.00000 0.00000 -4.60321 0.00000 0.00000 -4.60321 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.413 0.000 0.000 -701.413 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.337 0.000 0.000 -15.337 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404147E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404147E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557281E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557281E-02 :DEN : DENSITY INTEGRALS = -5974.768948 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521923 -3.5521923 -3.5442117 -3.5442117 -3.5425852 :EIG00006: -3.5407754 -2.9732149 -2.9728473 -2.1773600 -2.1773074 :EIG00011: -2.1767683 -2.1766134 -2.1758992 -2.1758992 -2.1757674 :EIG00016: -2.1757674 -2.1747989 -2.1747614 -0.4962398 -0.3967133 :EIG00021: -0.0044042 0.0916594 0.1379724 0.1379724 0.1730747 :EIG00026: 0.2340999 0.2340999 0.2737029 0.2927964 0.3476102 :EIG00031: 0.3563576 0.3563576 0.3946597 0.4766818 0.5779441 :EIG00036: 0.5779441 0.6147291 0.7289913 0.7628565 0.8250523 :EIG00041: 0.8250523 0.8257881 0.9272210 1.0980587 1.1368485 :EIG00046: 1.1368485 1.1625372 1.2070668 1.2198551 1.2198551 :EIG00051: 1.3343340 1.3741220 1.5010655 1.5085711 1.5085711 :EIG00056: 1.6338626 1.6338626 1.6412500 1.7081521 1.7081521 :EIG00061: 1.7565447 1.7741963 1.8150203 1.9703896 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124274 0.178346 2.00000000 :BAN00025: 25 0.140328 0.206734 2.00000000 :BAN00026: 26 0.181402 0.244989 2.00000000 :BAN00027: 27 0.208344 0.250353 2.00000000 :BAN00028: 28 0.216117 0.296932 2.00000000 :BAN00029: 29 0.222583 0.315646 2.00000000 :BAN00030: 30 0.231460 0.347611 1.95339473 :BAN00031: 31 0.286641 0.366060 1.89406674 :BAN00032: 32 0.286703 0.370096 1.86352041 :BAN00033: 33 0.322293 0.460054 0.17760190 :BAN00034: 34 0.323053 0.484517 0.11141622 :BAN00035: 35 0.403056 0.577944 0.00000000 :BAN00036: 36 0.403091 0.578080 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626980 0.816290 0.00000000 :BAN00039: 39 0.691235 0.862993 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435911 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851981 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.636032 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619316 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129544 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519043034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444923447 Ry :2S 001: 2S -59.371580792 Ry :2PP001: 2P* -51.073545081 Ry :2P 001: 2P -50.156143285 Ry :3S 001: 3S -6.039711382 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.532 0.000 0.000 550.532 :1S 002: 1S -860.281522250 Ry :2S 002: 2S -108.413577888 Ry :2PP002: 2P* -96.770175025 Ry :2P 002: 2P -94.082884803 Ry :3S 002: 3S -13.170339191 Ry :3PP002: 3P* -9.259287738 Ry :3P 002: 3P -8.890232636 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982691 0.000000 14883.114629 14889.097320 :RTO002: 2 39.161166 0.000000 34991.579456 35030.740622 :RTO003: 3 13.990174 0.000000 0.000000 13.990174 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517328 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519996 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512676 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193159 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544546 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523095 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512055 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192577 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003273 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000627 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0003273 for atom 1 spin 1) 0.0001477 :BIG check (qbig,qrms,qtot) 0.109D-03 0.138D-03 0.148D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000420 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001043 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.431D+01 :INFO : Number of Memory Steps 8 Skipping 431 :INFO : Reduction 1.0000 Expected 0.0252 Next 0.0257 All 1.0042 :INFO : Bounds 0.886D-01 0.200D+00 0.389D+01 0.886D-01 :DIRM : MEMORY 8/8 RESCALE 4.307 RED 1.000 PRED 0.025 NEXT 0.026 :INFO : DMIXM and Projections 0.886D-01 0.257D-01 :DIRP : |BROYD|= 0.678D-04 |PRATT|= 0.663D-04 ANGLE= 105.0 DEGREES :DIRB : |BROYD|= 0.111D-03 |PRATT|= 0.461D-03 ANGLE= 104.1 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544814 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523026 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511982 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.881 0.000 0.000 -150.881 partial forces :FOR003: 3.ATOM 15.337 0.000 0.000 -15.337 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 -150.881 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.337 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 -150.881000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.337000000 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 = 0.34256E+00 :EFG001: EFG = 0.46122 *10**21 V / m**2 V20 TOT/SRF= 0.39943 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23061 0.00000 0.00000 -0.23061 0.00000 0.00000 0.00000 -0.23061 0.00000 0.00000 -0.23061 0.00000 0.00000 0.00000 0.46122 0.00000 0.00000 0.46122 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60326 *10**21 V / m**2 V20 TOT/SRF= -3.98654 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30163 0.00000 0.00000 2.30163 0.00000 0.00000 0.00000 2.30163 0.00000 0.00000 2.30163 0.00000 0.00000 0.00000 -4.60326 0.00000 0.00000 -4.60326 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.338 0.000 0.000 -701.338 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.326 0.000 0.000 -15.326 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404335E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404335E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046970E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046970E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557346E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557346E-02 :DEN : DENSITY INTEGRALS = -5974.768730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521907 -3.5521907 -3.5442101 -3.5442101 -3.5425860 :EIG00006: -3.5407763 -2.9732127 -2.9728450 -2.1773647 -2.1773122 :EIG00011: -2.1767730 -2.1766181 -2.1759036 -2.1759036 -2.1757718 :EIG00016: -2.1757718 -2.1748032 -2.1747657 -0.4962403 -0.3967142 :EIG00021: -0.0044026 0.0916611 0.1379718 0.1379718 0.1730765 :EIG00026: 0.2340993 0.2340993 0.2737027 0.2927954 0.3476121 :EIG00031: 0.3563576 0.3563576 0.3946616 0.4766824 0.5779433 :EIG00036: 0.5779433 0.6147295 0.7289921 0.7628567 0.8250543 :EIG00041: 0.8250543 0.8257868 0.9272221 1.0980612 1.1368494 :EIG00046: 1.1368494 1.1625387 1.2070678 1.2198555 1.2198555 :EIG00051: 1.3343340 1.3741210 1.5010673 1.5085726 1.5085726 :EIG00056: 1.6338638 1.6338638 1.6412504 1.7081534 1.7081534 :EIG00061: 1.7565450 1.7741958 1.8150221 1.9703919 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124275 0.178345 2.00000000 :BAN00025: 25 0.140328 0.206735 2.00000000 :BAN00026: 26 0.181401 0.244988 2.00000000 :BAN00027: 27 0.208344 0.250354 2.00000000 :BAN00028: 28 0.216117 0.296931 2.00000000 :BAN00029: 29 0.222584 0.315645 2.00000000 :BAN00030: 30 0.231461 0.347613 1.95339738 :BAN00031: 31 0.286642 0.366060 1.89405684 :BAN00032: 32 0.286704 0.370096 1.86352047 :BAN00033: 33 0.322293 0.460054 0.17760839 :BAN00034: 34 0.323053 0.484518 0.11141692 :BAN00035: 35 0.403057 0.577943 0.00000000 :BAN00036: 36 0.403091 0.578079 0.00000000 :BAN00037: 37 0.614730 0.793151 0.00000000 :BAN00038: 38 0.626981 0.816290 0.00000000 :BAN00039: 39 0.691235 0.862993 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152805 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435197 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851988 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.635864 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619314 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519109520 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444920758 Ry :2S 001: 2S -59.371577774 Ry :2PP001: 2P* -51.073542049 Ry :2P 001: 2P -50.156140256 Ry :3S 001: 3S -6.039710500 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.470 0.000 0.000 550.470 :1S 002: 1S -860.281529760 Ry :2S 002: 2S -108.413584547 Ry :2PP002: 2P* -96.770181839 Ry :2P 002: 2P -94.082891597 Ry :3S 002: 3S -13.170343974 Ry :3PP002: 3P* -9.259292489 Ry :3P 002: 3P -8.890237346 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982691 0.000000 14883.114587 14889.097279 :RTO002: 2 39.161242 0.000000 34991.578582 35030.739824 :RTO003: 3 13.990165 0.000000 0.000000 13.990165 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517295 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519968 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512742 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193137 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544814 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523026 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511982 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003319 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000731 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000507 :DIS : CHARGE DISTANCE ( 0.0003319 for atom 1 spin 1) 0.0001519 :BIG check (qbig,qrms,qtot) 0.111D-03 0.140D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000436 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001059 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.460D+01 :INFO : Number of Memory Steps 8 Skipping 432 :INFO : Reduction 1.0266 Expected 0.0257 Next 0.0169 All 1.0152 :INFO : Bounds 0.873D-01 0.200D+00 0.592D+01 0.873D-01 :DIRM : MEMORY 8/8 RESCALE 4.600 RED 1.027 PRED 0.026 NEXT 0.017 :INFO : DMIXM and Projections 0.873D-01 0.169D-01 :DIRP : |BROYD|= 0.338D-04 |PRATT|= 0.725D-04 ANGLE= 68.5 DEGREES :DIRB : |BROYD|= 0.588D-04 |PRATT|= 0.461D-03 ANGLE= 76.3 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523061 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512017 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192576 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.868 0.000 0.000 -150.868 partial forces :FOR003: 3.ATOM 15.326 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.868 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.326 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.868000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.326000000 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 = 0.34256E+00 :EFG001: EFG = 0.46100 *10**21 V / m**2 V20 TOT/SRF= 0.39924 -0.01023 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23050 0.00000 0.00000 -0.23050 0.00000 0.00000 0.00000 -0.23050 0.00000 0.00000 -0.23050 0.00000 0.00000 0.00000 0.46100 0.00000 0.00000 0.46100 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60338 *10**21 V / m**2 V20 TOT/SRF= -3.98665 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30169 0.00000 0.00000 2.30169 0.00000 0.00000 0.00000 2.30169 0.00000 0.00000 2.30169 0.00000 0.00000 0.00000 -4.60338 0.00000 0.00000 -4.60338 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.372 0.000 0.000 -701.372 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.331 0.000 0.000 -15.331 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404262E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404262E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047056E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047056E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557327E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557327E-02 :DEN : DENSITY INTEGRALS = -5974.768859 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46602 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521912 -3.5521912 -3.5442107 -3.5442107 -3.5425858 :EIG00006: -3.5407760 -2.9732139 -2.9728462 -2.1773621 -2.1773095 :EIG00011: -2.1767704 -2.1766155 -2.1759010 -2.1759010 -2.1757692 :EIG00016: -2.1757692 -2.1748007 -2.1747632 -0.4962398 -0.3967136 :EIG00021: -0.0044032 0.0916605 0.1379723 0.1379723 0.1730760 :EIG00026: 0.2340998 0.2340998 0.2737028 0.2927959 0.3476115 :EIG00031: 0.3563577 0.3563577 0.3946610 0.4766823 0.5779438 :EIG00036: 0.5779438 0.6147295 0.7289919 0.7628566 0.8250535 :EIG00041: 0.8250535 0.8257875 0.9272216 1.0980600 1.1368491 :EIG00046: 1.1368491 1.1625381 1.2070674 1.2198554 1.2198554 :EIG00051: 1.3343341 1.3741216 1.5010665 1.5085720 1.5085720 :EIG00056: 1.6338633 1.6338633 1.6412504 1.7081529 1.7081529 :EIG00061: 1.7565449 1.7741961 1.8150214 1.9703908 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124275 0.178345 2.00000000 :BAN00025: 25 0.140328 0.206735 2.00000000 :BAN00026: 26 0.181402 0.244989 2.00000000 :BAN00027: 27 0.208344 0.250354 2.00000000 :BAN00028: 28 0.216117 0.296931 2.00000000 :BAN00029: 29 0.222584 0.315646 2.00000000 :BAN00030: 30 0.231460 0.347612 1.95339635 :BAN00031: 31 0.286641 0.366060 1.89406055 :BAN00032: 32 0.286704 0.370096 1.86352035 :BAN00033: 33 0.322293 0.460054 0.17760607 :BAN00034: 34 0.323053 0.484517 0.11141667 :BAN00035: 35 0.403057 0.577944 0.00000000 :BAN00036: 36 0.403091 0.578079 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626980 0.816290 0.00000000 :BAN00039: 39 0.691235 0.862993 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152806 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435436 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851984 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.635928 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519063903 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444922700 Ry :2S 001: 2S -59.371579638 Ry :2PP001: 2P* -51.073543955 Ry :2P 001: 2P -50.156142157 Ry :3S 001: 3S -6.039710842 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.497 0.000 0.000 550.497 :1S 002: 1S -860.281525426 Ry :2S 002: 2S -108.413580703 Ry :2PP002: 2P* -96.770177906 Ry :2P 002: 2P -94.082887675 Ry :3S 002: 3S -13.170341257 Ry :3PP002: 3P* -9.259289789 Ry :3P 002: 3P -8.890234670 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982689 0.000000 14883.114679 14889.097369 :RTO002: 2 39.161202 0.000000 34991.578883 35030.740085 :RTO003: 3 13.990170 0.000000 0.000000 13.990170 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517314 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519979 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512708 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193150 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523061 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512017 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192576 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003290 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000680 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000524 :DIS : CHARGE DISTANCE ( 0.0003290 for atom 1 spin 1) 0.0001498 :BIG check (qbig,qrms,qtot) 0.110D-03 0.139D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000428 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001051 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.487D+01 :INFO : Number of Memory Steps 8 Skipping 433 :INFO : Reduction 0.9871 Expected 0.0169 Next 0.0182 All 0.9926 :INFO : Bounds 0.879D-01 0.200D+00 0.549D+01 0.879D-01 :DIRM : MEMORY 8/8 RESCALE 4.874 RED 0.987 PRED 0.017 NEXT 0.018 :INFO : DMIXM and Projections 0.879D-01 0.182D-01 :DIRP : |BROYD|= 0.171D-04 |PRATT|= 0.759D-04 ANGLE= 105.1 DEGREES :DIRB : |BROYD|= 0.314D-04 |PRATT|= 0.462D-03 ANGLE= 83.3 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544668 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523069 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512012 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192585 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.875 0.000 0.000 -150.875 partial forces :FOR003: 3.ATOM 15.331 0.000 0.000 -15.331 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 -150.875 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.331 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 -150.875000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.331000000 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 = 0.34256E+00 :EFG001: EFG = 0.46084 *10**21 V / m**2 V20 TOT/SRF= 0.39910 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23042 0.00000 0.00000 -0.23042 0.00000 0.00000 0.00000 -0.23042 0.00000 0.00000 -0.23042 0.00000 0.00000 0.00000 0.46084 0.00000 0.00000 0.46084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60347 *10**21 V / m**2 V20 TOT/SRF= -3.98672 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30173 0.00000 0.00000 2.30173 0.00000 0.00000 0.00000 2.30173 0.00000 0.00000 2.30173 0.00000 0.00000 0.00000 -4.60347 0.00000 0.00000 -4.60347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.390 0.000 0.000 -701.390 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.329 0.000 0.000 -15.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404291E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404291E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047072E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047072E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557278E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557278E-02 :DEN : DENSITY INTEGRALS = -5974.768817 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46602 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521916 -3.5521916 -3.5442110 -3.5442110 -3.5425862 :EIG00006: -3.5407764 -2.9732134 -2.9728458 -2.1773628 -2.1773102 :EIG00011: -2.1767710 -2.1766162 -2.1759016 -2.1759016 -2.1757698 :EIG00016: -2.1757698 -2.1748012 -2.1747637 -0.4962403 -0.3967141 :EIG00021: -0.0044033 0.0916603 0.1379718 0.1379718 0.1730756 :EIG00026: 0.2340993 0.2340993 0.2737024 0.2927954 0.3476111 :EIG00031: 0.3563573 0.3563573 0.3946606 0.4766822 0.5779433 :EIG00036: 0.5779433 0.6147291 0.7289915 0.7628562 0.8250534 :EIG00041: 0.8250534 0.8257869 0.9272215 1.0980601 1.1368488 :EIG00046: 1.1368488 1.1625378 1.2070672 1.2198551 1.2198551 :EIG00051: 1.3343338 1.3741212 1.5010664 1.5085719 1.5085719 :EIG00056: 1.6338632 1.6338632 1.6412500 1.7081527 1.7081527 :EIG00061: 1.7565445 1.7741958 1.8150212 1.9703909 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124274 0.178345 2.00000000 :BAN00025: 25 0.140328 0.206734 2.00000000 :BAN00026: 26 0.181401 0.244988 2.00000000 :BAN00027: 27 0.208343 0.250354 2.00000000 :BAN00028: 28 0.216117 0.296931 2.00000000 :BAN00029: 29 0.222583 0.315645 2.00000000 :BAN00030: 30 0.231460 0.347612 1.95339630 :BAN00031: 31 0.286641 0.366060 1.89406067 :BAN00032: 32 0.286704 0.370096 1.86352046 :BAN00033: 33 0.322293 0.460054 0.17760609 :BAN00034: 34 0.323053 0.484517 0.11141648 :BAN00035: 35 0.403057 0.577943 0.00000000 :BAN00036: 36 0.403091 0.578079 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626980 0.816290 0.00000000 :BAN00039: 39 0.691235 0.862993 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152807 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435418 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.635889 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619315 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129542 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519089822 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444922247 Ry :2S 001: 2S -59.371579676 Ry :2PP001: 2P* -51.073543928 Ry :2P 001: 2P -50.156142136 Ry :3S 001: 3S -6.039711248 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.511 0.000 0.000 550.511 :1S 002: 1S -860.281525699 Ry :2S 002: 2S -108.413581055 Ry :2PP002: 2P* -96.770178239 Ry :2P 002: 2P -94.082888011 Ry :3S 002: 3S -13.170341862 Ry :3PP002: 3P* -9.259290394 Ry :3P 002: 3P -8.890235279 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982690 0.000000 14883.114664 14889.097354 :RTO002: 2 39.161214 0.000000 34991.578960 35030.740174 :RTO003: 3 13.990167 0.000000 0.000000 13.990167 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517299 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519987 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512714 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193145 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544668 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523069 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512012 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192585 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003280 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000688 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000512 :DIS : CHARGE DISTANCE ( 0.0003280 for atom 1 spin 1) 0.0001493 :BIG check (qbig,qrms,qtot) 0.109D-03 0.138D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88508 DISTAN 0.0000430 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001050 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.512D+01 :INFO : Number of Memory Steps 8 Skipping 434 :INFO : Reduction 1.0017 Expected 0.0182 Next 0.0117 All 0.9986 :INFO : Bounds 0.881D-01 0.200D+00 0.856D+01 0.881D-01 :DIRM : MEMORY 8/8 RESCALE 5.125 RED 1.002 PRED 0.018 NEXT 0.012 :INFO : DMIXM and Projections 0.881D-01 0.117D-01 :DIRP : |BROYD|= 0.352D-04 |PRATT|= 0.803D-04 ANGLE= 107.3 DEGREES :DIRB : |BROYD|= 0.653D-04 |PRATT|= 0.463D-03 ANGLE= 126.1 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544663 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523062 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512031 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192575 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302413 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.879 0.000 0.000 -150.879 partial forces :FOR003: 3.ATOM 15.329 0.000 0.000 -15.329 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 -150.879 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.329 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 -150.879000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.329000000 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 = 0.34256E+00 :EFG001: EFG = 0.46094 *10**21 V / m**2 V20 TOT/SRF= 0.39918 -0.01022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23047 0.00000 0.00000 -0.23047 0.00000 0.00000 0.00000 -0.23047 0.00000 0.00000 -0.23047 0.00000 0.00000 0.00000 0.46094 0.00000 0.00000 0.46094 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60310 *10**21 V / m**2 V20 TOT/SRF= -3.98640 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30155 0.00000 0.00000 2.30155 0.00000 0.00000 0.00000 2.30155 0.00000 0.00000 2.30155 0.00000 0.00000 0.00000 -4.60310 0.00000 0.00000 -4.60310 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09320 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.344 0.000 0.000 -701.344 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404269E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4404269E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047109E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047109E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557311E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557311E-02 :DEN : DENSITY INTEGRALS = -5974.768845 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46602 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5521904 -3.5521904 -3.5442098 -3.5442098 -3.5425864 :EIG00006: -3.5407766 -2.9732142 -2.9728466 -2.1773621 -2.1773095 :EIG00011: -2.1767704 -2.1766155 -2.1759012 -2.1759012 -2.1757694 :EIG00016: -2.1757694 -2.1748010 -2.1747635 -0.4962399 -0.3967136 :EIG00021: -0.0044035 0.0916609 0.1379722 0.1379722 0.1730766 :EIG00026: 0.2340997 0.2340997 0.2737023 0.2927954 0.3476124 :EIG00031: 0.3563576 0.3563576 0.3946619 0.4766820 0.5779437 :EIG00036: 0.5779437 0.6147292 0.7289921 0.7628562 0.8250533 :EIG00041: 0.8250533 0.8257871 0.9272214 1.0980596 1.1368488 :EIG00046: 1.1368488 1.1625375 1.2070669 1.2198552 1.2198552 :EIG00051: 1.3343340 1.3741215 1.5010664 1.5085719 1.5085719 :EIG00056: 1.6338630 1.6338630 1.6412501 1.7081526 1.7081526 :EIG00061: 1.7565444 1.7741957 1.8150212 1.9703905 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124275 0.178345 2.00000000 :BAN00025: 25 0.140328 0.206735 2.00000000 :BAN00026: 26 0.181402 0.244989 2.00000000 :BAN00027: 27 0.208344 0.250354 2.00000000 :BAN00028: 28 0.216117 0.296931 2.00000000 :BAN00029: 29 0.222584 0.315645 2.00000000 :BAN00030: 30 0.231460 0.347613 1.95339782 :BAN00031: 31 0.286642 0.366060 1.89405493 :BAN00032: 32 0.286704 0.370096 1.86352025 :BAN00033: 33 0.322293 0.460054 0.17760941 :BAN00034: 34 0.323053 0.484517 0.11141759 :BAN00035: 35 0.403057 0.577944 0.00000000 :BAN00036: 36 0.403091 0.578079 0.00000000 :BAN00037: 37 0.614729 0.793151 0.00000000 :BAN00038: 38 0.626980 0.816290 0.00000000 :BAN00039: 39 0.691235 0.862993 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84095 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152803 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2212 0.0303 2.1454 4.3357 0.0000 1.3393 1.2481 1.2235 2.4102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1503 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.435028 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851985 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6079 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.635994 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619316 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129543 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519063823 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444923035 Ry :2S 001: 2S -59.371579393 Ry :2PP001: 2P* -51.073543784 Ry :2P 001: 2P -50.156141980 Ry :3S 001: 3S -6.039710471 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.481 0.000 0.000 550.481 :1S 002: 1S -860.281526200 Ry :2S 002: 2S -108.413581386 Ry :2PP002: 2P* -96.770178615 Ry :2P 002: 2P -94.082888381 Ry :3S 002: 3S -13.170341403 Ry :3PP002: 3P* -9.259289933 Ry :3P 002: 3P -8.890234804 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982691 0.000000 14883.114534 14889.097224 :RTO002: 2 39.161196 0.000000 34991.579097 35030.740293 :RTO003: 3 13.990171 0.000000 0.000000 13.990171 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517345 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519955 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512711 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193156 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544663 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523062 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512031 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192575 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003330 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000672 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000530 :DIS : CHARGE DISTANCE ( 0.0003330 for atom 1 spin 1) 0.0001511 :BIG check (qbig,qrms,qtot) 0.111D-03 0.140D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000437 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0001064 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.538D+01 :INFO : Number of Memory Steps 8 Skipping 435 :INFO : Reduction 1.0156 Expected 0.0117 Next 0.3405 All 1.0139 :INFO : Bounds 0.868D-01 0.200D+00 0.294D+00 0.868D-01 :DIRM : MEMORY 8/8 RESCALE 5.382 RED 1.016 PRED 0.012 NEXT 0.341 :INFO : DMIXM and Projections 0.868D-01 0.341D+00 :DIRP : |BROYD|= 0.940D-03 |PRATT|= 0.846D-04 ANGLE= 48.0 DEGREES :DIRB : |BROYD|= 0.310D-02 |PRATT|= 0.463D-03 ANGLE= 38.2 DEGREES MSEC1 MIXING SCHEME WITH 0.087 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544885 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522988 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511794 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192776 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302412 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.863 0.000 0.000 -150.863 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -150.863 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -150.863000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34258E+00 :EFG001: EFG = 0.44006 *10**21 V / m**2 V20 TOT/SRF= 0.38111 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22003 0.00000 0.00000 -0.22003 0.00000 0.00000 0.00000 -0.22003 0.00000 0.00000 -0.22003 0.00000 0.00000 0.00000 0.44006 0.00000 0.00000 0.44006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60727 *10**21 V / m**2 V20 TOT/SRF= -3.99002 0.00452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30364 0.00000 0.00000 2.30364 0.00000 0.00000 0.00000 2.30364 0.00000 0.00000 2.30364 0.00000 0.00000 0.00000 -4.60727 0.00000 0.00000 -4.60727 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10779 *10**21 V / m**2 V20 TOT/SRF= -0.09335 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05389 0.00000 0.00000 0.05389 0.00000 0.00000 0.00000 0.05389 0.00000 0.00000 0.05389 0.00000 0.00000 0.00000 -0.10779 0.00000 0.00000 -0.10779 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.827 0.000 0.000 -701.827 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.305 0.000 0.000 -15.305 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402894E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402894E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045388E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045388E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556298E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556298E-02 :DEN : DENSITY INTEGRALS = -5974.766815 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60351 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54204 -0.46602 v5,v5c,v5x -1.37070 -0.60351 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67833 -0.67546 v5,v5c,v5x 0.00287 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522784 -3.5522784 -3.5442985 -3.5442985 -3.5425899 :EIG00006: -3.5407802 -2.9732174 -2.9728498 -2.1773571 -2.1773046 :EIG00011: -2.1767658 -2.1766109 -2.1758919 -2.1758919 -2.1757601 :EIG00016: -2.1757601 -2.1747897 -2.1747523 -0.4962422 -0.3967166 :EIG00021: -0.0044076 0.0916187 0.1379547 0.1379547 0.1730087 :EIG00026: 0.2340864 0.2340864 0.2736942 0.2927862 0.3475232 :EIG00031: 0.3563358 0.3563358 0.3945740 0.4766762 0.5779274 :EIG00036: 0.5779274 0.6147282 0.7289601 0.7628545 0.8250467 :EIG00041: 0.8250467 0.8257930 0.9272192 1.0980563 1.1368481 :EIG00046: 1.1368481 1.1625361 1.2070671 1.2198498 1.2198498 :EIG00051: 1.3343266 1.3741234 1.5010563 1.5085642 1.5085642 :EIG00056: 1.6338607 1.6338607 1.6412521 1.7081456 1.7081456 :EIG00061: 1.7565470 1.7742036 1.8150041 1.9703873 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124247 0.178334 2.00000000 :BAN00025: 25 0.140316 0.206716 2.00000000 :BAN00026: 26 0.181378 0.244973 2.00000000 :BAN00027: 27 0.208317 0.250301 2.00000000 :BAN00028: 28 0.216091 0.296914 2.00000000 :BAN00029: 29 0.222559 0.315637 2.00000000 :BAN00030: 30 0.231451 0.347524 1.95330091 :BAN00031: 31 0.286603 0.366040 1.89442844 :BAN00032: 32 0.286658 0.370076 1.86352425 :BAN00033: 33 0.322260 0.460032 0.17739925 :BAN00034: 34 0.323020 0.484498 0.11134714 :BAN00035: 35 0.403018 0.577927 0.00000000 :BAN00036: 36 0.403053 0.578063 0.00000000 :BAN00037: 37 0.614728 0.793146 0.00000000 :BAN00038: 38 0.626974 0.816275 0.00000000 :BAN00039: 39 0.691224 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43147 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153082 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4123 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3392 1.2485 1.2237 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.459533 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851897 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.634468 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129526 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520295454 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402175163 = 26.1208063555 sum_i Sigma_oo(i)*n(i)/2= 81.5852575761 *n/2= 81.5776185969 :EORB -0.681685445252 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444976884 Ry :2S 001: 2S -59.371658219 Ry :2PP001: 2P* -51.073619928 Ry :2P 001: 2P -50.156218347 Ry :3S 001: 3S -6.039774000 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.941 0.000 0.000 550.941 :1S 002: 1S -860.281487071 Ry :2S 002: 2S -108.413548054 Ry :2PP002: 2P* -96.770143869 Ry :2P 002: 2P -94.082853820 Ry :3S 002: 3S -13.170332484 Ry :3PP002: 3P* -9.259281199 Ry :3P 002: 3P -8.890226527 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982631 0.000000 14883.115693 14889.098323 :RTO002: 2 39.161195 0.000000 34991.579541 35030.740736 :RTO003: 3 13.990196 0.000000 0.000000 13.990196 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514346 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522739 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511831 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192752 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544885 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522988 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511794 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192776 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000992 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000501 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000138 :DIS : CHARGE DISTANCE ( 0.0000992 for atom 1 spin 1) 0.0000544 :BIG check (qbig,qrms,qtot) 0.331D-04 0.457D-04 0.544D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88520 DISTAN 0.0000292 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000274 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.496D+01 :INFO : Number of Memory Steps 8 Skipping 436 :INFO : Reduction 0.5063 Expected 0.3405 Next 0.8209 All 0.2779 :INFO : Bounds 0.174D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 8/8 RESCALE 4.963 RED 0.506 PRED 0.341 NEXT 0.821 :INFO : DMIXM and Projections 0.122D+00 0.821D+00 :DIRP : |BROYD|= 0.299D-03 |PRATT|= 0.731D-04 ANGLE= 62.3 DEGREES :DIRB : |BROYD|= 0.508D-03 |PRATT|= 0.180D-03 ANGLE= 45.1 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545582 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522842 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511709 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192658 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.302472 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.886 0.000 0.000 -150.886 partial forces :FOR003: 3.ATOM 15.305 0.000 0.000 -15.305 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 -150.886 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.305 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 -150.886000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.305000000 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 = 0.34258E+00 :EFG001: EFG = 0.44599 *10**21 V / m**2 V20 TOT/SRF= 0.38624 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22299 0.00000 0.00000 -0.22299 0.00000 0.00000 0.00000 -0.22299 0.00000 0.00000 -0.22299 0.00000 0.00000 0.00000 0.44599 0.00000 0.00000 0.44599 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.61033 *10**21 V / m**2 V20 TOT/SRF= -3.99266 0.00452 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30516 0.00000 0.00000 2.30516 0.00000 0.00000 0.00000 2.30516 0.00000 0.00000 2.30516 0.00000 0.00000 0.00000 -4.61033 0.00000 0.00000 -4.61033 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10782 *10**21 V / m**2 V20 TOT/SRF= -0.09338 -0.00537 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05391 0.00000 0.00000 0.05391 0.00000 0.00000 0.00000 0.05391 0.00000 0.00000 0.05391 0.00000 0.00000 0.00000 -0.10782 0.00000 0.00000 -0.10782 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.082 0.000 0.000 -702.082 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.263 0.000 0.000 -15.263 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403539E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403539E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044891E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4044891E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557060E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557060E-02 :DEN : DENSITY INTEGRALS = -5974.766677 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60354 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522729 -3.5522729 -3.5442929 -3.5442929 -3.5425854 :EIG00006: -3.5407756 -2.9732083 -2.9728407 -2.1773618 -2.1773092 :EIG00011: -2.1767703 -2.1766155 -2.1758958 -2.1758958 -2.1757640 :EIG00016: -2.1757640 -2.1747935 -2.1747560 -0.4962399 -0.3967133 :EIG00021: -0.0044019 0.0916210 0.1379576 0.1379576 0.1730117 :EIG00026: 0.2340894 0.2340894 0.2736996 0.2927899 0.3475273 :EIG00031: 0.3563399 0.3563399 0.3945793 0.4766835 0.5779328 :EIG00036: 0.5779328 0.6147329 0.7289625 0.7628609 0.8250529 :EIG00041: 0.8250529 0.8257979 0.9272245 1.0980671 1.1368532 :EIG00046: 1.1368532 1.1625457 1.2070765 1.2198557 1.2198557 :EIG00051: 1.3343326 1.3741263 1.5010607 1.5085709 1.5085709 :EIG00056: 1.6338668 1.6338668 1.6412511 1.7081509 1.7081509 :EIG00061: 1.7565552 1.7742060 1.8150117 1.9703969 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124250 0.178337 2.00000000 :BAN00025: 25 0.140320 0.206721 2.00000000 :BAN00026: 26 0.181382 0.244975 2.00000000 :BAN00027: 27 0.208321 0.250304 2.00000000 :BAN00028: 28 0.216094 0.296917 2.00000000 :BAN00029: 29 0.222561 0.315641 2.00000000 :BAN00030: 30 0.231454 0.347528 1.95330002 :BAN00031: 31 0.286606 0.366043 1.89443299 :BAN00032: 32 0.286661 0.370080 1.86352795 :BAN00033: 33 0.322264 0.460038 0.17739298 :BAN00034: 34 0.323025 0.484505 0.11134605 :BAN00035: 35 0.403024 0.577933 0.00000000 :BAN00036: 36 0.403058 0.578068 0.00000000 :BAN00037: 37 0.614733 0.793152 0.00000000 :BAN00038: 38 0.626982 0.816279 0.00000000 :BAN00039: 39 0.691230 0.862990 0.00000000 Energy to separate low and high energystates: -0.05440 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153131 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3390 1.2495 1.2230 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.473147 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.628248 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129475 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519706410 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444973488 Ry :2S 001: 2S -59.371649551 Ry :2PP001: 2P* -51.073611773 Ry :2P 001: 2P -50.156210149 Ry :3S 001: 3S -6.039768269 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.003 0.000 0.000 551.003 :1S 002: 1S -860.281507479 Ry :2S 002: 2S -108.413564354 Ry :2PP002: 2P* -96.770161011 Ry :2P 002: 2P -94.082870849 Ry :3S 002: 3S -13.170337403 Ry :3PP002: 3P* -9.259286016 Ry :3P 002: 3P -8.890231135 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982984 0.000000 14883.117129 14889.100113 :RTO002: 2 39.161859 0.000000 34991.575314 35030.737174 :RTO003: 3 13.990146 0.000000 0.000000 13.990146 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513309 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511919 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545582 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522842 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511709 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192658 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002186 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000049 :DIS : CHARGE DISTANCE ( 0.0002186 for atom 1 spin 1) 0.0000881 :BIG check (qbig,qrms,qtot) 0.729D-04 0.908D-04 0.881D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88525 DISTAN 0.0000431 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000707 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.485D+01 :INFO : Number of Memory Steps 8 Skipping 437 :INFO : Reduction 2.0996 Expected 0.8209 Next 0.2443 All 2.4356 :INFO : Bounds 0.609D-01 0.200D+00 0.409D+00 0.609D-01 :DIRM : MEMORY 8/8 RESCALE 4.850 RED 2.100 PRED 0.821 NEXT 0.244 :INFO : DMIXM and Projections 0.609D-01 0.244D+00 :DIRP : |BROYD|= 0.259D-03 |PRATT|= 0.527D-04 ANGLE= 29.8 DEGREES :DIRB : |BROYD|= 0.804D-03 |PRATT|= 0.219D-03 ANGLE= 31.2 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545012 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522930 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511869 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304554 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.079 0.000 0.000 -151.079 partial forces :FOR003: 3.ATOM 15.263 0.000 0.000 -15.263 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 -151.079 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.263 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 -151.079000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.263000000 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 = 0.34257E+00 :EFG001: EFG = 0.44654 *10**21 V / m**2 V20 TOT/SRF= 0.38672 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22327 0.00000 0.00000 -0.22327 0.00000 0.00000 0.00000 -0.22327 0.00000 0.00000 -0.22327 0.00000 0.00000 0.00000 0.44654 0.00000 0.00000 0.44654 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60677 *10**21 V / m**2 V20 TOT/SRF= -3.98958 0.00455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30338 0.00000 0.00000 2.30338 0.00000 0.00000 0.00000 2.30338 0.00000 0.00000 2.30338 0.00000 0.00000 0.00000 -4.60677 0.00000 0.00000 -4.60677 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10775 *10**21 V / m**2 V20 TOT/SRF= -0.09331 -0.00535 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10775 0.00000 0.00000 -0.10775 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.939 0.000 0.000 -701.939 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.300 0.000 0.000 -15.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403343E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403343E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045771E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045771E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556807E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556807E-02 :DEN : DENSITY INTEGRALS = -5974.766967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60352 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37070 -0.60352 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522602 -3.5522602 -3.5442800 -3.5442800 -3.5425904 :EIG00006: -3.5407806 -2.9732101 -2.9728424 -2.1773601 -2.1773075 :EIG00011: -2.1767686 -2.1766137 -2.1758964 -2.1758964 -2.1757646 :EIG00016: -2.1757646 -2.1747948 -2.1747574 -0.4962424 -0.3967151 :EIG00021: -0.0044065 0.0916248 0.1379571 0.1379571 0.1730199 :EIG00026: 0.2340887 0.2340887 0.2736961 0.2927871 0.3475406 :EIG00031: 0.3563397 0.3563397 0.3945914 0.4766796 0.5779331 :EIG00036: 0.5779331 0.6147293 0.7289657 0.7628569 0.8250491 :EIG00041: 0.8250491 0.8257941 0.9272210 1.0980622 1.1368498 :EIG00046: 1.1368498 1.1625397 1.2070703 1.2198534 1.2198534 :EIG00051: 1.3343311 1.3741239 1.5010585 1.5085678 1.5085678 :EIG00056: 1.6338634 1.6338634 1.6412476 1.7081472 1.7081472 :EIG00061: 1.7565500 1.7742018 1.8150094 1.9703922 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124251 0.178337 2.00000000 :BAN00025: 25 0.140319 0.206720 2.00000000 :BAN00026: 26 0.181383 0.244975 2.00000000 :BAN00027: 27 0.208323 0.250310 2.00000000 :BAN00028: 28 0.216094 0.296916 2.00000000 :BAN00029: 29 0.222561 0.315638 2.00000000 :BAN00030: 30 0.231451 0.347541 1.95331897 :BAN00031: 31 0.286609 0.366043 1.89435654 :BAN00032: 32 0.286665 0.370079 1.86352924 :BAN00033: 33 0.322266 0.460038 0.17743543 :BAN00034: 34 0.323026 0.484503 0.11135982 :BAN00035: 35 0.403026 0.577933 0.00000000 :BAN00036: 36 0.403061 0.578069 0.00000000 :BAN00037: 37 0.614729 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816278 0.00000000 :BAN00039: 39 0.691228 0.862988 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153088 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3390 1.2494 1.2229 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467953 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851915 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.628960 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619276 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519614213 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444965730 Ry :2S 001: 2S -59.371638888 Ry :2PP001: 2P* -51.073601443 Ry :2P 001: 2P -50.156199792 Ry :3S 001: 3S -6.039760756 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.930 0.000 0.000 550.930 :1S 002: 1S -860.281508420 Ry :2S 002: 2S -108.413565703 Ry :2PP002: 2P* -96.770162346 Ry :2P 002: 2P -94.082872187 Ry :3S 002: 3S -13.170337088 Ry :3PP002: 3P* -9.259285704 Ry :3P 002: 3P -8.890230792 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983010 0.000000 14883.115719 14889.098729 :RTO002: 2 39.161796 0.000000 34991.578546 35030.740342 :RTO003: 3 13.990151 0.000000 0.000000 13.990151 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513836 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522801 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512013 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192764 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545012 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522930 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511869 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001578 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000305 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000071 :DIS : CHARGE DISTANCE ( 0.0001578 for atom 1 spin 1) 0.0000651 :BIG check (qbig,qrms,qtot) 0.526D-04 0.657D-04 0.651D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88517 DISTAN 0.0000311 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000499 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.475D+01 :INFO : Number of Memory Steps 8 Skipping 438 :INFO : Reduction 0.7136 Expected 0.2443 Next 0.3411 All 0.7073 :INFO : Bounds 0.861D-01 0.200D+00 0.293D+00 0.861D-01 :DIRM : MEMORY 8/8 RESCALE 4.753 RED 0.714 PRED 0.244 NEXT 0.341 :INFO : DMIXM and Projections 0.861D-01 0.341D+00 :DIRP : |BROYD|= 0.128D-04 |PRATT|= 0.526D-04 ANGLE= 57.1 DEGREES :DIRB : |BROYD|= 0.314D-04 |PRATT|= 0.218D-03 ANGLE= 100.5 DEGREES MSEC1 MIXING SCHEME WITH 0.086 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545021 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522912 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511877 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304544 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.009 0.000 0.000 -151.009 partial forces :FOR003: 3.ATOM 15.300 0.000 0.000 -15.300 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 -151.009 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.300 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 -151.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.300000000 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 = 0.34256E+00 :EFG001: EFG = 0.44605 *10**21 V / m**2 V20 TOT/SRF= 0.38629 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22303 0.00000 0.00000 -0.22303 0.00000 0.00000 0.00000 -0.22303 0.00000 0.00000 -0.22303 0.00000 0.00000 0.00000 0.44605 0.00000 0.00000 0.44605 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60661 *10**21 V / m**2 V20 TOT/SRF= -3.98944 0.00455 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30331 0.00000 0.00000 2.30331 0.00000 0.00000 0.00000 2.30331 0.00000 0.00000 2.30331 0.00000 0.00000 0.00000 -4.60661 0.00000 0.00000 -4.60661 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10774 *10**21 V / m**2 V20 TOT/SRF= -0.09331 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10774 0.00000 0.00000 -0.10774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.976 0.000 0.000 -701.976 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.300 0.000 0.000 -15.300 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403298E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403298E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045774E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045774E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556791E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556791E-02 :DEN : DENSITY INTEGRALS = -5974.766809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60353 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37071 -0.60353 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522632 -3.5522632 -3.5442831 -3.5442831 -3.5425919 :EIG00006: -3.5407821 -2.9732089 -2.9728413 -2.1773603 -2.1773078 :EIG00011: -2.1767689 -2.1766140 -2.1758968 -2.1758968 -2.1757650 :EIG00016: -2.1757650 -2.1747953 -2.1747578 -0.4962429 -0.3967154 :EIG00021: -0.0044071 0.0916226 0.1379557 0.1379557 0.1730169 :EIG00026: 0.2340877 0.2340877 0.2736950 0.2927857 0.3475374 :EIG00031: 0.3563383 0.3563383 0.3945883 0.4766793 0.5779326 :EIG00036: 0.5779326 0.6147290 0.7289642 0.7628566 0.8250487 :EIG00041: 0.8250487 0.8257943 0.9272209 1.0980628 1.1368497 :EIG00046: 1.1368497 1.1625396 1.2070703 1.2198533 1.2198533 :EIG00051: 1.3343312 1.3741238 1.5010579 1.5085676 1.5085676 :EIG00056: 1.6338634 1.6338634 1.6412465 1.7081465 1.7081465 :EIG00061: 1.7565502 1.7742015 1.8150087 1.9703925 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178337 2.00000000 :BAN00025: 25 0.140318 0.206719 2.00000000 :BAN00026: 26 0.181382 0.244974 2.00000000 :BAN00027: 27 0.208321 0.250307 2.00000000 :BAN00028: 28 0.216093 0.296914 2.00000000 :BAN00029: 29 0.222559 0.315637 2.00000000 :BAN00030: 30 0.231450 0.347538 1.95331619 :BAN00031: 31 0.286606 0.366042 1.89436664 :BAN00032: 32 0.286663 0.370078 1.86353076 :BAN00033: 33 0.322264 0.460037 0.17742903 :BAN00034: 34 0.323024 0.484502 0.11135738 :BAN00035: 35 0.403025 0.577933 0.00000000 :BAN00036: 36 0.403059 0.578068 0.00000000 :BAN00037: 37 0.614729 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816278 0.00000000 :BAN00039: 39 0.691228 0.862988 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153103 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3357 0.0000 1.3390 1.2494 1.2229 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468378 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.629006 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129479 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519686185 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444968034 Ry :2S 001: 2S -59.371641302 Ry :2PP001: 2P* -51.073603842 Ry :2P 001: 2P -50.156202193 Ry :3S 001: 3S -6.039763290 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.952 0.000 0.000 550.952 :1S 002: 1S -860.281509810 Ry :2S 002: 2S -108.413566866 Ry :2PP002: 2P* -96.770163556 Ry :2P 002: 2P -94.082873391 Ry :3S 002: 3S -13.170337498 Ry :3PP002: 3P* -9.259286109 Ry :3P 002: 3P -8.890231182 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983022 0.000000 14883.115652 14889.098674 :RTO002: 2 39.161794 0.000000 34991.578687 35030.740481 :RTO003: 3 13.990145 0.000000 0.000000 13.990145 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513697 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522952 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511961 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545021 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522912 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511877 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001622 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000269 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000042 :DIS : CHARGE DISTANCE ( 0.0001622 for atom 1 spin 1) 0.0000644 :BIG check (qbig,qrms,qtot) 0.541D-04 0.672D-04 0.644D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88517 DISTAN 0.0000305 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000512 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.466D+01 :INFO : Number of Memory Steps 8 Skipping 439 :INFO : Reduction 1.0042 Expected 0.3411 Next 0.2571 All 1.0240 :INFO : Bounds 0.841D-01 0.200D+00 0.389D+00 0.841D-01 :DIRM : MEMORY 8/8 RESCALE 4.661 RED 1.004 PRED 0.341 NEXT 0.257 :INFO : DMIXM and Projections 0.841D-01 0.257D+00 :DIRP : |BROYD|= 0.158D-03 |PRATT|= 0.495D-04 ANGLE= 80.6 DEGREES :DIRB : |BROYD|= 0.312D-03 |PRATT|= 0.218D-03 ANGLE= 65.2 DEGREES MSEC1 MIXING SCHEME WITH 0.084 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545389 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522804 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511852 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192650 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304547 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.024 0.000 0.000 -151.024 partial forces :FOR003: 3.ATOM 15.300 0.000 0.000 -15.300 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 -151.024 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.300 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 -151.024000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.300000000 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 = 0.34256E+00 :EFG001: EFG = 0.44805 *10**21 V / m**2 V20 TOT/SRF= 0.38802 -0.01030 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22402 0.00000 0.00000 -0.22402 0.00000 0.00000 0.00000 -0.22402 0.00000 0.00000 -0.22402 0.00000 0.00000 0.00000 0.44805 0.00000 0.00000 0.44805 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60697 *10**21 V / m**2 V20 TOT/SRF= -3.98976 0.00456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30349 0.00000 0.00000 2.30349 0.00000 0.00000 0.00000 2.30349 0.00000 0.00000 2.30349 0.00000 0.00000 0.00000 -4.60697 0.00000 0.00000 -4.60697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10774 *10**21 V / m**2 V20 TOT/SRF= -0.09330 -0.00534 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 0.05387 0.00000 0.00000 0.05387 0.00000 0.00000 0.00000 -0.10774 0.00000 0.00000 -0.10774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.039 0.000 0.000 -702.039 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.289 0.000 0.000 -15.289 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4403490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045615E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045615E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557137E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6557137E-02 :DEN : DENSITY INTEGRALS = -5974.766595 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522605 -3.5522605 -3.5442803 -3.5442803 -3.5425902 :EIG00006: -3.5407805 -2.9732031 -2.9728354 -2.1773640 -2.1773114 :EIG00011: -2.1767725 -2.1766176 -2.1759010 -2.1759010 -2.1757692 :EIG00016: -2.1757692 -2.1747997 -2.1747622 -0.4962431 -0.3967146 :EIG00021: -0.0044057 0.0916222 0.1379560 0.1379560 0.1730171 :EIG00026: 0.2340883 0.2340883 0.2736968 0.2927866 0.3475390 :EIG00031: 0.3563395 0.3563395 0.3945904 0.4766816 0.5779353 :EIG00036: 0.5779353 0.6147303 0.7289648 0.7628595 0.8250509 :EIG00041: 0.8250509 0.8257966 0.9272230 1.0980683 1.1368519 :EIG00046: 1.1368519 1.1625436 1.2070735 1.2198561 1.2198561 :EIG00051: 1.3343341 1.3741246 1.5010591 1.5085703 1.5085703 :EIG00056: 1.6338661 1.6338661 1.6412441 1.7081481 1.7081481 :EIG00061: 1.7565540 1.7742018 1.8150116 1.9703972 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124249 0.178338 2.00000000 :BAN00025: 25 0.140320 0.206721 2.00000000 :BAN00026: 26 0.181382 0.244974 2.00000000 :BAN00027: 27 0.208323 0.250308 2.00000000 :BAN00028: 28 0.216093 0.296915 2.00000000 :BAN00029: 29 0.222558 0.315638 2.00000000 :BAN00030: 30 0.231450 0.347540 1.95331646 :BAN00031: 31 0.286607 0.366043 1.89436680 :BAN00032: 32 0.286664 0.370079 1.86353403 :BAN00033: 33 0.322265 0.460039 0.17742533 :BAN00034: 34 0.323025 0.484504 0.11135738 :BAN00035: 35 0.403027 0.577935 0.00000000 :BAN00036: 36 0.403061 0.578071 0.00000000 :BAN00037: 37 0.614730 0.793152 0.00000000 :BAN00038: 38 0.626982 0.816279 0.00000000 :BAN00039: 39 0.691230 0.862988 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153111 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2494 1.2229 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.468082 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.629185 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619268 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129481 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519693544 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444965214 Ry :2S 001: 2S -59.371634860 Ry :2PP001: 2P* -51.073597747 Ry :2P 001: 2P -50.156196070 Ry :3S 001: 3S -6.039760454 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.940 0.000 0.000 550.940 :1S 002: 1S -860.281524591 Ry :2S 002: 2S -108.413579102 Ry :2PP002: 2P* -96.770176329 Ry :2P 002: 2P -94.082886093 Ry :3S 002: 3S -13.170341962 Ry :3PP002: 3P* -9.259290504 Ry :3P 002: 3P -8.890235433 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983065 0.000000 14883.115873 14889.098938 :RTO002: 2 39.161835 0.000000 34991.577112 35030.738946 :RTO003: 3 13.990116 0.000000 0.000000 13.990116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513657 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523028 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511959 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192680 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545389 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522804 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511852 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192650 :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 = 0.0000154 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000036 :DIS : CHARGE DISTANCE ( 0.0001236 for atom 1 spin 1) 0.0000475 :BIG check (qbig,qrms,qtot) 0.412D-04 0.509D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88515 DISTAN 0.0000299 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000472 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.456D+01 :INFO : Number of Memory Steps 8 Skipping 440 :INFO : Reduction 0.9510 Expected 0.2571 Next 0.0739 All 0.9247 :INFO : Bounds 0.909D-01 0.200D+00 0.135D+01 0.909D-01 :DIRM : MEMORY 8/8 RESCALE 4.556 RED 0.951 PRED 0.257 NEXT 0.074 :INFO : DMIXM and Projections 0.909D-01 0.739D-01 :DIRP : |BROYD|= 0.176D-03 |PRATT|= 0.512D-04 ANGLE= 55.2 DEGREES :DIRB : |BROYD|= 0.290D-03 |PRATT|= 0.218D-03 ANGLE= 82.6 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545399 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522759 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511867 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192674 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.099 0.000 0.000 -151.099 partial forces :FOR003: 3.ATOM 15.289 0.000 0.000 -15.289 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.099 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.289 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.099000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.289000000 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 = 0.34255E+00 :EFG001: EFG = 0.44225 *10**21 V / m**2 V20 TOT/SRF= 0.38300 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22112 0.00000 0.00000 -0.22112 0.00000 0.00000 0.00000 -0.22112 0.00000 0.00000 -0.22112 0.00000 0.00000 0.00000 0.44225 0.00000 0.00000 0.44225 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60455 *10**21 V / m**2 V20 TOT/SRF= -3.98766 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30227 0.00000 0.00000 2.30227 0.00000 0.00000 0.00000 2.30227 0.00000 0.00000 2.30227 0.00000 0.00000 0.00000 -4.60455 0.00000 0.00000 -4.60455 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10769 *10**21 V / m**2 V20 TOT/SRF= -0.09327 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 0.05385 0.00000 0.00000 0.05385 0.00000 0.00000 0.00000 -0.10769 0.00000 0.00000 -0.10769 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.884 0.000 0.000 -701.884 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.320 0.000 0.000 -15.320 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402829E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402829E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045641E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045641E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556955E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556955E-02 :DEN : DENSITY INTEGRALS = -5974.766391 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522662 -3.5522662 -3.5442860 -3.5442860 -3.5425836 :EIG00006: -3.5407738 -2.9732031 -2.9728355 -2.1773655 -2.1773129 :EIG00011: -2.1767740 -2.1766192 -2.1759045 -2.1759045 -2.1757727 :EIG00016: -2.1757727 -2.1748038 -2.1747663 -0.4962455 -0.3967162 :EIG00021: -0.0044099 0.0916156 0.1379554 0.1379554 0.1730091 :EIG00026: 0.2340873 0.2340873 0.2736985 0.2927897 0.3475314 :EIG00031: 0.3563391 0.3563391 0.3945828 0.4766774 0.5779359 :EIG00036: 0.5779359 0.6147280 0.7289614 0.7628604 0.8250470 :EIG00041: 0.8250470 0.8257986 0.9272217 1.0980665 1.1368512 :EIG00046: 1.1368512 1.1625414 1.2070694 1.2198550 1.2198550 :EIG00051: 1.3343334 1.3741242 1.5010554 1.5085671 1.5085671 :EIG00056: 1.6338644 1.6338644 1.6412415 1.7081456 1.7081456 :EIG00061: 1.7565545 1.7742020 1.8150076 1.9703950 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178337 2.00000000 :BAN00025: 25 0.140319 0.206719 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208320 0.250303 2.00000000 :BAN00028: 28 0.216092 0.296917 2.00000000 :BAN00029: 29 0.222553 0.315639 2.00000000 :BAN00030: 30 0.231445 0.347532 1.95330886 :BAN00031: 31 0.286605 0.366042 1.89440986 :BAN00032: 32 0.286661 0.370078 1.86353650 :BAN00033: 33 0.322265 0.460037 0.17739891 :BAN00034: 34 0.323025 0.484500 0.11135540 :BAN00035: 35 0.403026 0.577936 0.00000000 :BAN00036: 36 0.403060 0.578071 0.00000000 :BAN00037: 37 0.614728 0.793150 0.00000000 :BAN00038: 38 0.626980 0.816276 0.00000000 :BAN00039: 39 0.691230 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2494 1.2229 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.471789 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.629802 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129484 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519836647 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960661 Ry :2S 001: 2S -59.371631212 Ry :2PP001: 2P* -51.073593944 Ry :2P 001: 2P -50.156192284 Ry :3S 001: 3S -6.039761738 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.865 0.000 0.000 550.865 :1S 002: 1S -860.281529194 Ry :2S 002: 2S -108.413583454 Ry :2PP002: 2P* -96.770180748 Ry :2P 002: 2P -94.082890504 Ry :3S 002: 3S -13.170344823 Ry :3PP002: 3P* -9.259293355 Ry :3P 002: 3P -8.890238254 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983095 0.000000 14883.114725 14889.097821 :RTO002: 2 39.161851 0.000000 34991.578637 35030.740489 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513649 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523064 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511950 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192657 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545399 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522759 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511867 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192674 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001037 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000017 :DIS : CHARGE DISTANCE ( 0.0001037 for atom 1 spin 1) 0.0000387 :BIG check (qbig,qrms,qtot) 0.346D-04 0.426D-04 0.387D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000249 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000474 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.451D+01 :INFO : Number of Memory Steps 8 Skipping 441 :INFO : Reduction 0.9218 Expected 0.0739 Next 0.0619 All 0.9947 :INFO : Bounds 0.914D-01 0.200D+00 0.162D+01 0.914D-01 :DIRM : MEMORY 8/8 RESCALE 4.507 RED 0.922 PRED 0.074 NEXT 0.062 :INFO : DMIXM and Projections 0.914D-01 0.619D-01 :DIRP : |BROYD|= 0.524D-04 |PRATT|= 0.424D-04 ANGLE= 74.7 DEGREES :DIRB : |BROYD|= 0.760D-04 |PRATT|= 0.218D-03 ANGLE= 90.7 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545390 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522751 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511868 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192686 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.019 0.000 0.000 -151.019 partial forces :FOR003: 3.ATOM 15.320 0.000 0.000 -15.320 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 -151.019 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.320 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 -151.019000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.320000000 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 = 0.34255E+00 :EFG001: EFG = 0.44068 *10**21 V / m**2 V20 TOT/SRF= 0.38164 -0.01032 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22034 0.00000 0.00000 -0.22034 0.00000 0.00000 0.00000 -0.22034 0.00000 0.00000 -0.22034 0.00000 0.00000 0.00000 0.44068 0.00000 0.00000 0.44068 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60380 *10**21 V / m**2 V20 TOT/SRF= -3.98701 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30190 0.00000 0.00000 2.30190 0.00000 0.00000 0.00000 2.30190 0.00000 0.00000 2.30190 0.00000 0.00000 0.00000 -4.60380 0.00000 0.00000 -4.60380 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.815 0.000 0.000 -701.815 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.329 0.000 0.000 -15.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402636E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402636E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045655E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045655E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556862E-02 :DEN : DENSITY INTEGRALS = -5974.766299 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60354 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60354 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522678 -3.5522678 -3.5442876 -3.5442876 -3.5425832 :EIG00006: -3.5407734 -2.9732037 -2.9728360 -2.1773662 -2.1773136 :EIG00011: -2.1767747 -2.1766198 -2.1759056 -2.1759056 -2.1757738 :EIG00016: -2.1757738 -2.1748050 -2.1747675 -0.4962463 -0.3967170 :EIG00021: -0.0044111 0.0916143 0.1379549 0.1379549 0.1730075 :EIG00026: 0.2340867 0.2340867 0.2736981 0.2927896 0.3475297 :EIG00031: 0.3563385 0.3563385 0.3945811 0.4766759 0.5779353 :EIG00036: 0.5779353 0.6147272 0.7289606 0.7628600 0.8250459 :EIG00041: 0.8250459 0.8257984 0.9272210 1.0980655 1.1368507 :EIG00046: 1.1368507 1.1625402 1.2070677 1.2198542 1.2198542 :EIG00051: 1.3343327 1.3741237 1.5010545 1.5085661 1.5085661 :EIG00056: 1.6338637 1.6338637 1.6412411 1.7081448 1.7081448 :EIG00061: 1.7565539 1.7742017 1.8150064 1.9703940 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178337 2.00000000 :BAN00025: 25 0.140319 0.206718 2.00000000 :BAN00026: 26 0.181379 0.244973 2.00000000 :BAN00027: 27 0.208319 0.250302 2.00000000 :BAN00028: 28 0.216091 0.296917 2.00000000 :BAN00029: 29 0.222552 0.315639 2.00000000 :BAN00030: 30 0.231444 0.347530 1.95330674 :BAN00031: 31 0.286604 0.366041 1.89441229 :BAN00032: 32 0.286660 0.370077 1.86353399 :BAN00033: 33 0.322265 0.460036 0.17739303 :BAN00034: 34 0.323025 0.484498 0.11135394 :BAN00035: 35 0.403025 0.577935 0.00000000 :BAN00036: 36 0.403059 0.578071 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816275 0.00000000 :BAN00039: 39 0.691229 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153115 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2494 1.2229 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472372 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.629931 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619265 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129485 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519893472 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960615 Ry :2S 001: 2S -59.371631472 Ry :2PP001: 2P* -51.073594169 Ry :2P 001: 2P -50.156192513 Ry :3S 001: 3S -6.039762611 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.833 0.000 0.000 550.833 :1S 002: 1S -860.281529739 Ry :2S 002: 2S -108.413584154 Ry :2PP002: 2P* -96.770181419 Ry :2P 002: 2P -94.082891179 Ry :3S 002: 3S -13.170345786 Ry :3PP002: 3P* -9.259294319 Ry :3P 002: 3P -8.890239221 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983098 0.000000 14883.114336 14889.097433 :RTO002: 2 39.161860 0.000000 34991.579194 35030.741054 :RTO003: 3 13.990122 0.000000 0.000000 13.990122 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513639 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523068 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511954 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192654 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545390 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522751 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511868 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192686 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001031 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000032 :DIS : CHARGE DISTANCE ( 0.0001031 for atom 1 spin 1) 0.0000391 :BIG check (qbig,qrms,qtot) 0.344D-04 0.424D-04 0.391D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000242 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000476 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 442 :INFO : Reduction 0.9893 Expected 0.0619 Next 0.0507 All 1.0043 :INFO : Bounds 0.910D-01 0.200D+00 0.197D+01 0.910D-01 :DIRM : MEMORY 8/8 RESCALE 4.464 RED 0.989 PRED 0.062 NEXT 0.051 :INFO : DMIXM and Projections 0.910D-01 0.507D-01 :DIRP : |BROYD|= 0.419D-04 |PRATT|= 0.407D-04 ANGLE= 62.5 DEGREES :DIRB : |BROYD|= 0.818D-04 |PRATT|= 0.218D-03 ANGLE= 46.4 DEGREES MSEC1 MIXING SCHEME WITH 0.091 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522780 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511902 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.982 0.000 0.000 -150.982 partial forces :FOR003: 3.ATOM 15.329 0.000 0.000 -15.329 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 -150.982 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.329 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 -150.982000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.329000000 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 = 0.34255E+00 :EFG001: EFG = 0.44102 *10**21 V / m**2 V20 TOT/SRF= 0.38193 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22051 0.00000 0.00000 -0.22051 0.00000 0.00000 0.00000 -0.22051 0.00000 0.00000 -0.22051 0.00000 0.00000 0.00000 0.44102 0.00000 0.00000 0.44102 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60386 *10**21 V / m**2 V20 TOT/SRF= -3.98706 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30193 0.00000 0.00000 2.30193 0.00000 0.00000 0.00000 2.30193 0.00000 0.00000 2.30193 0.00000 0.00000 0.00000 -4.60386 0.00000 0.00000 -4.60386 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.886 0.000 0.000 -701.886 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402690E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402690E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045782E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045782E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556875E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556875E-02 :DEN : DENSITY INTEGRALS = -5974.766441 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522672 -3.5522672 -3.5442869 -3.5442869 -3.5425824 :EIG00006: -3.5407726 -2.9732036 -2.9728359 -2.1773644 -2.1773119 :EIG00011: -2.1767730 -2.1766181 -2.1759039 -2.1759039 -2.1757721 :EIG00016: -2.1757721 -2.1748033 -2.1747658 -0.4962461 -0.3967165 :EIG00021: -0.0044114 0.0916139 0.1379554 0.1379554 0.1730074 :EIG00026: 0.2340871 0.2340871 0.2736987 0.2927904 0.3475300 :EIG00031: 0.3563389 0.3563389 0.3945813 0.4766763 0.5779361 :EIG00036: 0.5779361 0.6147273 0.7289606 0.7628602 0.8250454 :EIG00041: 0.8250454 0.8257991 0.9272209 1.0980652 1.1368505 :EIG00046: 1.1368505 1.1625404 1.2070681 1.2198545 1.2198545 :EIG00051: 1.3343331 1.3741241 1.5010540 1.5085659 1.5085659 :EIG00056: 1.6338635 1.6338635 1.6412407 1.7081445 1.7081445 :EIG00061: 1.7565542 1.7742020 1.8150063 1.9703937 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178337 2.00000000 :BAN00025: 25 0.140319 0.206718 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208319 0.250302 2.00000000 :BAN00028: 28 0.216091 0.296917 2.00000000 :BAN00029: 29 0.222552 0.315639 2.00000000 :BAN00030: 30 0.231443 0.347531 1.95330643 :BAN00031: 31 0.286605 0.366042 1.89441302 :BAN00032: 32 0.286660 0.370078 1.86353454 :BAN00033: 33 0.322265 0.460037 0.17739174 :BAN00034: 34 0.323025 0.484499 0.11135426 :BAN00035: 35 0.403025 0.577936 0.00000000 :BAN00036: 36 0.403060 0.578072 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816276 0.00000000 :BAN00039: 39 0.691230 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153114 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2495 1.2229 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472424 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.629977 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519842409 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959176 Ry :2S 001: 2S -59.371630339 Ry :2PP001: 2P* -51.073592991 Ry :2P 001: 2P -50.156191339 Ry :3S 001: 3S -6.039761883 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.875 0.000 0.000 550.875 :1S 002: 1S -860.281527908 Ry :2S 002: 2S -108.413582382 Ry :2PP002: 2P* -96.770179640 Ry :2P 002: 2P -94.082889400 Ry :3S 002: 3S -13.170344002 Ry :3PP002: 3P* -9.259292542 Ry :3P 002: 3P -8.890237447 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983104 0.000000 14883.114481 14889.097585 :RTO002: 2 39.161829 0.000000 34991.579429 35030.741258 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513682 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523059 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511934 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192661 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522780 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511902 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000991 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000087 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000025 :DIS : CHARGE DISTANCE ( 0.0000991 for atom 1 spin 1) 0.0000367 :BIG check (qbig,qrms,qtot) 0.330D-04 0.406D-04 0.367D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000232 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000463 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.443D+01 :INFO : Number of Memory Steps 8 Skipping 443 :INFO : Reduction 0.9654 Expected 0.0507 Next 0.0481 All 0.9710 :INFO : Bounds 0.937D-01 0.200D+00 0.208D+01 0.937D-01 :DIRM : MEMORY 8/8 RESCALE 4.427 RED 0.965 PRED 0.051 NEXT 0.048 :INFO : DMIXM and Projections 0.937D-01 0.481D-01 :DIRP : |BROYD|= 0.902D-05 |PRATT|= 0.399D-04 ANGLE= 38.2 DEGREES :DIRB : |BROYD|= 0.300D-04 |PRATT|= 0.218D-03 ANGLE= 31.9 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545235 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522786 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511907 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192690 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.011 0.000 0.000 -151.011 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.011 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34255E+00 :EFG001: EFG = 0.44104 *10**21 V / m**2 V20 TOT/SRF= 0.38195 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22052 0.00000 0.00000 -0.22052 0.00000 0.00000 0.00000 -0.22052 0.00000 0.00000 -0.22052 0.00000 0.00000 0.00000 0.44104 0.00000 0.00000 0.44104 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60381 *10**21 V / m**2 V20 TOT/SRF= -3.98701 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30190 0.00000 0.00000 2.30190 0.00000 0.00000 0.00000 2.30190 0.00000 0.00000 2.30190 0.00000 0.00000 0.00000 -4.60381 0.00000 0.00000 -4.60381 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.884 0.000 0.000 -701.884 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.328 0.000 0.000 -15.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402680E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402680E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045817E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045817E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556869E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556869E-02 :DEN : DENSITY INTEGRALS = -5974.766422 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522671 -3.5522671 -3.5442869 -3.5442869 -3.5425824 :EIG00006: -3.5407726 -2.9732036 -2.9728359 -2.1773645 -2.1773120 :EIG00011: -2.1767731 -2.1766182 -2.1759041 -2.1759041 -2.1757723 :EIG00016: -2.1757723 -2.1748035 -2.1747661 -0.4962461 -0.3967165 :EIG00021: -0.0044116 0.0916138 0.1379554 0.1379554 0.1730073 :EIG00026: 0.2340872 0.2340872 0.2736987 0.2927904 0.3475301 :EIG00031: 0.3563389 0.3563389 0.3945813 0.4766761 0.5779361 :EIG00036: 0.5779361 0.6147272 0.7289606 0.7628602 0.8250452 :EIG00041: 0.8250452 0.8257992 0.9272208 1.0980650 1.1368505 :EIG00046: 1.1368505 1.1625403 1.2070680 1.2198545 1.2198545 :EIG00051: 1.3343331 1.3741241 1.5010539 1.5085657 1.5085657 :EIG00056: 1.6338634 1.6338634 1.6412407 1.7081444 1.7081444 :EIG00061: 1.7565542 1.7742020 1.8150061 1.9703936 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178337 2.00000000 :BAN00025: 25 0.140319 0.206718 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208319 0.250302 2.00000000 :BAN00028: 28 0.216091 0.296917 2.00000000 :BAN00029: 29 0.222552 0.315639 2.00000000 :BAN00030: 30 0.231443 0.347531 1.95330649 :BAN00031: 31 0.286605 0.366042 1.89441270 :BAN00032: 32 0.286660 0.370078 1.86353466 :BAN00033: 33 0.322265 0.460037 0.17739174 :BAN00034: 34 0.323025 0.484498 0.11135440 :BAN00035: 35 0.403025 0.577936 0.00000000 :BAN00036: 36 0.403060 0.578072 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816276 0.00000000 :BAN00039: 39 0.691230 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153113 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2495 1.2229 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472404 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851907 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.630001 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519846444 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959294 Ry :2S 001: 2S -59.371630395 Ry :2PP001: 2P* -51.073593056 Ry :2P 001: 2P -50.156191402 Ry :3S 001: 3S -6.039761847 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.873 0.000 0.000 550.873 :1S 002: 1S -860.281528514 Ry :2S 002: 2S -108.413582896 Ry :2PP002: 2P* -96.770180173 Ry :2P 002: 2P -94.082889931 Ry :3S 002: 3S -13.170344194 Ry :3PP002: 3P* -9.259292731 Ry :3P 002: 3P -8.890237629 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983104 0.000000 14883.114490 14889.097594 :RTO002: 2 39.161827 0.000000 34991.579535 35030.741362 :RTO003: 3 13.990121 0.000000 0.000000 13.990121 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513688 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523055 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511934 :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= 6.7545235 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522786 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511907 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192690 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000985 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000083 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000026 :DIS : CHARGE DISTANCE ( 0.0000985 for atom 1 spin 1) 0.0000365 :BIG check (qbig,qrms,qtot) 0.328D-04 0.404D-04 0.365D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000228 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000457 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 444 :INFO : Reduction 0.9854 Expected 0.0481 Next 0.0399 All 0.9878 :INFO : Bounds 0.949D-01 0.200D+00 0.251D+01 0.949D-01 :DIRM : MEMORY 8/8 RESCALE 4.392 RED 0.985 PRED 0.048 NEXT 0.040 :INFO : DMIXM and Projections 0.949D-01 0.399D-01 :DIRP : |BROYD|= 0.232D-04 |PRATT|= 0.393D-04 ANGLE= 31.7 DEGREES :DIRB : |BROYD|= 0.919D-04 |PRATT|= 0.218D-03 ANGLE= 29.5 DEGREES MSEC1 MIXING SCHEME WITH 0.095 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545220 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522792 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511904 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192694 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304549 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.011 0.000 0.000 -151.011 partial forces :FOR003: 3.ATOM 15.328 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.011 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.328 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.328000000 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 = 0.34255E+00 :EFG001: EFG = 0.44120 *10**21 V / m**2 V20 TOT/SRF= 0.38209 -0.01033 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22060 0.00000 0.00000 -0.22060 0.00000 0.00000 0.00000 -0.22060 0.00000 0.00000 -0.22060 0.00000 0.00000 0.00000 0.44120 0.00000 0.00000 0.44120 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60371 *10**21 V / m**2 V20 TOT/SRF= -3.98693 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30185 0.00000 0.00000 2.30185 0.00000 0.00000 0.00000 2.30185 0.00000 0.00000 2.30185 0.00000 0.00000 0.00000 -4.60371 0.00000 0.00000 -4.60371 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09326 -0.00531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.846 0.000 0.000 -701.846 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.329 0.000 0.000 -15.329 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402626E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402626E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045881E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045881E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556862E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556862E-02 :DEN : DENSITY INTEGRALS = -5974.766308 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522669 -3.5522669 -3.5442867 -3.5442867 -3.5425825 :EIG00006: -3.5407727 -2.9732035 -2.9728358 -2.1773658 -2.1773132 :EIG00011: -2.1767744 -2.1766195 -2.1759054 -2.1759054 -2.1757736 :EIG00016: -2.1757736 -2.1748049 -2.1747674 -0.4962462 -0.3967166 :EIG00021: -0.0044120 0.0916138 0.1379555 0.1379555 0.1730073 :EIG00026: 0.2340872 0.2340872 0.2736987 0.2927906 0.3475303 :EIG00031: 0.3563389 0.3563389 0.3945813 0.4766758 0.5779361 :EIG00036: 0.5779361 0.6147271 0.7289608 0.7628602 0.8250449 :EIG00041: 0.8250449 0.8257994 0.9272207 1.0980648 1.1368505 :EIG00046: 1.1368505 1.1625403 1.2070676 1.2198544 1.2198544 :EIG00051: 1.3343331 1.3741242 1.5010536 1.5085653 1.5085653 :EIG00056: 1.6338633 1.6338633 1.6412408 1.7081444 1.7081444 :EIG00061: 1.7565543 1.7742023 1.8150059 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178337 2.00000000 :BAN00025: 25 0.140319 0.206718 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208319 0.250302 2.00000000 :BAN00028: 28 0.216091 0.296917 2.00000000 :BAN00029: 29 0.222552 0.315639 2.00000000 :BAN00030: 30 0.231443 0.347531 1.95330686 :BAN00031: 31 0.286605 0.366042 1.89441112 :BAN00032: 32 0.286660 0.370078 1.86353493 :BAN00033: 33 0.322265 0.460037 0.17739229 :BAN00034: 34 0.323026 0.484498 0.11135481 :BAN00035: 35 0.403025 0.577936 0.00000000 :BAN00036: 36 0.403060 0.578072 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816276 0.00000000 :BAN00039: 39 0.691230 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153112 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2215 0.0303 2.1454 4.3358 0.0000 1.3390 1.2494 1.2229 2.4100 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.472314 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.630052 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129486 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -94.519872202 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444960180 Ry :2S 001: 2S -59.371630820 Ry :2PP001: 2P* -51.073593544 Ry :2P 001: 2P -50.156191885 Ry :3S 001: 3S -6.039761753 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.848 0.000 0.000 550.848 :1S 002: 1S -860.281531530 Ry :2S 002: 2S -108.413585522 Ry :2PP002: 2P* -96.770182875 Ry :2P 002: 2P -94.082892623 Ry :3S 002: 3S -13.170345617 Ry :3PP002: 3P* -9.259294140 Ry :3P 002: 3P -8.890239014 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983104 0.000000 14883.114544 14889.097647 :RTO002: 2 39.161833 0.000000 34991.579670 35030.741504 :RTO003: 3 13.990120 0.000000 0.000000 13.990120 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513696 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523042 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511943 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192663 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545220 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522792 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511904 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192694 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000082 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000029 :DIS : CHARGE DISTANCE ( 0.0000976 for atom 1 spin 1) 0.0000362 :BIG check (qbig,qrms,qtot) 0.325D-04 0.400D-04 0.362D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000217 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000440 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.464D+01 :INFO : Number of Memory Steps 8 Skipping 445 :INFO : Reduction 0.9574 Expected 0.0399 Next 0.2452 All 0.9624 :INFO : Bounds 0.986D-01 0.200D+00 0.408D+00 0.986D-01 :DIRM : MEMORY 8/8 RESCALE 4.637 RED 0.957 PRED 0.040 NEXT 0.245 :INFO : DMIXM and Projections 0.986D-01 0.245D+00 :DIRP : |BROYD|= 0.436D-03 |PRATT|= 0.411D-04 ANGLE= 23.6 DEGREES :DIRB : |BROYD|= 0.179D-02 |PRATT|= 0.218D-03 ANGLE= 23.7 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544293 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522950 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512130 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304548 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.998 0.000 0.000 -150.998 partial forces :FOR003: 3.ATOM 15.329 0.000 0.000 -15.329 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 -150.998 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.329 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 -150.998000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.329000000 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 = 0.34253E+00 :EFG001: EFG = 0.44300 *10**21 V / m**2 V20 TOT/SRF= 0.38365 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22150 0.00000 0.00000 -0.22150 0.00000 0.00000 0.00000 -0.22150 0.00000 0.00000 -0.22150 0.00000 0.00000 0.00000 0.44300 0.00000 0.00000 0.44300 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59921 *10**21 V / m**2 V20 TOT/SRF= -3.98303 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29961 0.00000 0.00000 2.29961 0.00000 0.00000 0.00000 2.29961 0.00000 0.00000 2.29961 0.00000 0.00000 0.00000 -4.59921 0.00000 0.00000 -4.59921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09318 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.645 0.000 0.000 -701.645 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.365 0.000 0.000 -15.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401809E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401809E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047621E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047621E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556519E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556519E-02 :DEN : DENSITY INTEGRALS = -5974.766338 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54204 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54204 -0.46601 v5,v5c,v5x -1.37072 -0.60355 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67832 -0.67547 v5,v5c,v5x 0.00286 0.67832 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522562 -3.5522562 -3.5442758 -3.5442758 -3.5425886 :EIG00006: -3.5407788 -2.9732024 -2.9728347 -2.1773645 -2.1773120 :EIG00011: -2.1767733 -2.1766184 -2.1759076 -2.1759076 -2.1757758 :EIG00016: -2.1757758 -2.1748081 -2.1747706 -0.4962499 -0.3967182 :EIG00021: -0.0044210 0.0916129 0.1379540 0.1379540 0.1730093 :EIG00026: 0.2340859 0.2340859 0.2736949 0.2927885 0.3475415 :EIG00031: 0.3563374 0.3563374 0.3945887 0.4766701 0.5779376 :EIG00036: 0.5779376 0.6147232 0.7289636 0.7628569 0.8250376 :EIG00041: 0.8250376 0.8257992 0.9272166 1.0980594 1.1368470 :EIG00046: 1.1368470 1.1625356 1.2070607 1.2198525 1.2198525 :EIG00051: 1.3343327 1.3741227 1.5010483 1.5085593 1.5085593 :EIG00056: 1.6338589 1.6338589 1.6412357 1.7081384 1.7081384 :EIG00061: 1.7565512 1.7742003 1.8150006 1.9703876 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124241 0.178339 2.00000000 :BAN00025: 25 0.140319 0.206715 2.00000000 :BAN00026: 26 0.181380 0.244972 2.00000000 :BAN00027: 27 0.208321 0.250303 2.00000000 :BAN00028: 28 0.216089 0.296915 2.00000000 :BAN00029: 29 0.222547 0.315636 2.00000000 :BAN00030: 30 0.231435 0.347542 1.95332327 :BAN00031: 31 0.286605 0.366040 1.89433939 :BAN00032: 32 0.286662 0.370076 1.86354429 :BAN00033: 33 0.322265 0.460036 0.17742502 :BAN00034: 34 0.323025 0.484494 0.11136803 :BAN00035: 35 0.403026 0.577938 0.00000000 :BAN00036: 36 0.403060 0.578073 0.00000000 :BAN00037: 37 0.614723 0.793148 0.00000000 :BAN00038: 38 0.626975 0.816276 0.00000000 :BAN00039: 39 0.691228 0.862984 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153085 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3390 1.2494 1.2229 2.4101 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.467218 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.631236 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: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519864315 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9402930871 = 26.1209266601 sum_i Sigma_oo(i)*n(i)/2= 81.586039888 *n/2= 81.5950461252 :EORB -0.684236136174 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444955604 Ry :2S 001: 2S -59.371621713 Ry :2PP001: 2P* -51.073584960 Ry :2P 001: 2P -50.156183256 Ry :3S 001: 3S -6.039755656 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.711 0.000 0.000 550.711 :1S 002: 1S -860.281538698 Ry :2S 002: 2S -108.413592111 Ry :2PP002: 2P* -96.770189652 Ry :2P 002: 2P -94.082899374 Ry :3S 002: 3S -13.170346720 Ry :3PP002: 3P* -9.259295206 Ry :3P 002: 3P -8.890239973 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983173 0.000000 14883.113743 14889.096916 :RTO002: 2 39.161725 0.000000 34991.584338 35030.746063 :RTO003: 3 13.990111 0.000000 0.000000 13.990111 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514146 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522771 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511951 :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= 6.7544293 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522950 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512130 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000346 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000246 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000072 :DIS : CHARGE DISTANCE ( 0.0000346 for atom 1 spin 1) 0.0000222 :BIG check (qbig,qrms,qtot) 0.115D-04 0.176D-04 0.222D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88500 DISTAN 0.0000113 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000090 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.436D+01 :INFO : Number of Memory Steps 8 Skipping 446 :INFO : Reduction 0.3964 Expected 0.2452 Next 0.8700 All 0.2219 :INFO : Bounds 0.200D+00 0.200D+00 0.115D+00 0.115D+00 :DIRM : MEMORY 8/8 RESCALE 4.364 RED 0.396 PRED 0.245 NEXT 0.870 :INFO : DMIXM and Projections 0.115D+00 0.870D+00 :DIRP : |BROYD|= 0.466D-04 |PRATT|= 0.235D-04 ANGLE= 78.1 DEGREES :DIRB : |BROYD|= 0.116D-03 |PRATT|= 0.563D-04 ANGLE= 44.1 DEGREES MSEC1 MIXING SCHEME WITH 0.115 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544419 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522908 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512115 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192768 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304541 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.934 0.000 0.000 -150.934 partial forces :FOR003: 3.ATOM 15.365 0.000 0.000 -15.365 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 -150.934 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.365 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 -150.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.365000000 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 = 0.34253E+00 :EFG001: EFG = 0.44246 *10**21 V / m**2 V20 TOT/SRF= 0.38318 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22123 0.00000 0.00000 -0.22123 0.00000 0.00000 0.00000 -0.22123 0.00000 0.00000 -0.22123 0.00000 0.00000 0.00000 0.44246 0.00000 0.00000 0.44246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59890 *10**21 V / m**2 V20 TOT/SRF= -3.98277 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29945 0.00000 0.00000 2.29945 0.00000 0.00000 0.00000 2.29945 0.00000 0.00000 2.29945 0.00000 0.00000 0.00000 -4.59890 0.00000 0.00000 -4.59890 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.651 0.000 0.000 -701.651 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.365 0.000 0.000 -15.365 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401643E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401643E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047585E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047585E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556487E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556487E-02 :DEN : DENSITY INTEGRALS = -5974.766521 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46601 v5,v5c,v5x -1.37072 -0.60355 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522563 -3.5522563 -3.5442759 -3.5442759 -3.5425890 :EIG00006: -3.5407792 -2.9732019 -2.9728342 -2.1773631 -2.1773106 :EIG00011: -2.1767718 -2.1766169 -2.1759061 -2.1759061 -2.1757743 :EIG00016: -2.1757743 -2.1748067 -2.1747692 -0.4962504 -0.3967186 :EIG00021: -0.0044206 0.0916129 0.1379530 0.1379530 0.1730087 :EIG00026: 0.2340851 0.2340851 0.2736945 0.2927875 0.3475414 :EIG00031: 0.3563368 0.3563368 0.3945884 0.4766704 0.5779374 :EIG00036: 0.5779374 0.6147231 0.7289635 0.7628567 0.8250381 :EIG00041: 0.8250381 0.8257983 0.9272170 1.0980607 1.1368471 :EIG00046: 1.1368471 1.1625356 1.2070611 1.2198525 1.2198525 :EIG00051: 1.3343326 1.3741219 1.5010491 1.5085601 1.5085601 :EIG00056: 1.6338592 1.6338592 1.6412349 1.7081383 1.7081383 :EIG00061: 1.7565512 1.7741993 1.8150008 1.9703888 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124241 0.178338 2.00000000 :BAN00025: 25 0.140318 0.206715 2.00000000 :BAN00026: 26 0.181379 0.244971 2.00000000 :BAN00027: 27 0.208320 0.250303 2.00000000 :BAN00028: 28 0.216088 0.296915 2.00000000 :BAN00029: 29 0.222547 0.315635 2.00000000 :BAN00030: 30 0.231435 0.347542 1.95332365 :BAN00031: 31 0.286604 0.366039 1.89433737 :BAN00032: 32 0.286661 0.370075 1.86354571 :BAN00033: 33 0.322264 0.460036 0.17742566 :BAN00034: 34 0.323025 0.484495 0.11136761 :BAN00035: 35 0.403026 0.577937 0.00000000 :BAN00036: 36 0.403060 0.578073 0.00000000 :BAN00037: 37 0.614723 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816275 0.00000000 :BAN00039: 39 0.691228 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153143 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.507087 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851909 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622059 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129496 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520020571 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444952792 Ry :2S 001: 2S -59.371619260 Ry :2PP001: 2P* -51.073582427 Ry :2P 001: 2P -50.156180732 Ry :3S 001: 3S -6.039755729 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.715 0.000 0.000 550.715 :1S 002: 1S -860.281533518 Ry :2S 002: 2S -108.413587842 Ry :2PP002: 2P* -96.770185207 Ry :2P 002: 2P -94.082894953 Ry :3S 002: 3S -13.170345113 Ry :3PP002: 3P* -9.259293623 Ry :3P 002: 3P -8.890238440 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983068 0.000000 14883.113421 14889.096489 :RTO002: 2 39.161998 0.000000 34991.584023 35030.746021 :RTO003: 3 13.990110 0.000000 0.000000 13.990110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513389 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523350 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511956 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544419 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522908 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512115 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192768 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000488 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000209 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000264 :DIS : CHARGE DISTANCE ( 0.0000488 for atom 1 spin 1) 0.0000321 :BIG check (qbig,qrms,qtot) 0.163D-04 0.242D-04 0.321D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000350 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000632 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 447 :INFO : Reduction 5.4130 Expected 0.8700 Next 0.1407 All 6.4874 :INFO : Bounds 0.575D-01 0.200D+00 0.711D+00 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 4.391 RED 5.413 PRED 0.870 NEXT 0.141 :INFO : DMIXM and Projections 0.575D-01 0.141D+00 :DIRP : |BROYD|= 0.200D-04 |PRATT|= 0.365D-04 ANGLE= 110.4 DEGREES :DIRB : |BROYD|= 0.446D-04 |PRATT|= 0.183D-03 ANGLE= 93.2 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544340 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522928 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512129 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192774 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.936 0.000 0.000 -150.936 partial forces :FOR003: 3.ATOM 15.365 0.000 0.000 -15.365 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 -150.936 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.365 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 -150.936000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.365000000 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 = 0.34253E+00 :EFG001: EFG = 0.44254 *10**21 V / m**2 V20 TOT/SRF= 0.38325 -0.01038 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22127 0.00000 0.00000 -0.22127 0.00000 0.00000 0.00000 -0.22127 0.00000 0.00000 -0.22127 0.00000 0.00000 0.00000 0.44254 0.00000 0.00000 0.44254 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59873 *10**21 V / m**2 V20 TOT/SRF= -3.98262 0.00466 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29936 0.00000 0.00000 2.29936 0.00000 0.00000 0.00000 2.29936 0.00000 0.00000 2.29936 0.00000 0.00000 0.00000 -4.59873 0.00000 0.00000 -4.59873 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10758 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10758 0.00000 0.00000 -0.10758 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.632 0.000 0.000 -701.632 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.368 0.000 0.000 -15.368 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401658E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401658E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047658E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047658E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556486E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556486E-02 :DEN : DENSITY INTEGRALS = -5974.766429 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46601 v5,v5c,v5x -1.37072 -0.60355 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67832 -0.67547 v5,v5c,v5x 0.00286 0.67832 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522557 -3.5522557 -3.5442753 -3.5442753 -3.5425885 :EIG00006: -3.5407787 -2.9732019 -2.9728343 -2.1773641 -2.1773115 :EIG00011: -2.1767728 -2.1766179 -2.1759073 -2.1759073 -2.1757755 :EIG00016: -2.1757755 -2.1748080 -2.1747705 -0.4962505 -0.3967186 :EIG00021: -0.0044213 0.0916127 0.1379535 0.1379535 0.1730090 :EIG00026: 0.2340854 0.2340854 0.2736948 0.2927881 0.3475419 :EIG00031: 0.3563371 0.3563371 0.3945888 0.4766699 0.5779377 :EIG00036: 0.5779377 0.6147229 0.7289636 0.7628568 0.8250374 :EIG00041: 0.8250374 0.8257988 0.9272166 1.0980599 1.1368469 :EIG00046: 1.1368469 1.1625354 1.2070605 1.2198524 1.2198524 :EIG00051: 1.3343327 1.3741222 1.5010484 1.5085595 1.5085595 :EIG00056: 1.6338589 1.6338589 1.6412349 1.7081380 1.7081380 :EIG00061: 1.7565512 1.7741997 1.8150005 1.9703880 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124241 0.178338 2.00000000 :BAN00025: 25 0.140318 0.206715 2.00000000 :BAN00026: 26 0.181379 0.244971 2.00000000 :BAN00027: 27 0.208321 0.250303 2.00000000 :BAN00028: 28 0.216089 0.296915 2.00000000 :BAN00029: 29 0.222547 0.315635 2.00000000 :BAN00030: 30 0.231435 0.347543 1.95332406 :BAN00031: 31 0.286605 0.366039 1.89433625 :BAN00032: 32 0.286662 0.370075 1.86354534 :BAN00033: 33 0.322265 0.460036 0.17742587 :BAN00034: 34 0.323025 0.484494 0.11136847 :BAN00035: 35 0.403026 0.577938 0.00000000 :BAN00036: 36 0.403060 0.578073 0.00000000 :BAN00037: 37 0.614723 0.793147 0.00000000 :BAN00038: 38 0.626975 0.816275 0.00000000 :BAN00039: 39 0.691228 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153138 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.507065 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851910 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622171 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619251 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129496 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520031837 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444953011 Ry :2S 001: 2S -59.371619128 Ry :2PP001: 2P* -51.073582345 Ry :2P 001: 2P -50.156180646 Ry :3S 001: 3S -6.039755139 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.703 0.000 0.000 550.703 :1S 002: 1S -860.281537044 Ry :2S 002: 2S -108.413590831 Ry :2PP002: 2P* -96.770188305 Ry :2P 002: 2P -94.082898036 Ry :3S 002: 3S -13.170346337 Ry :3PP002: 3P* -9.259294831 Ry :3P 002: 3P -8.890239614 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983067 0.000000 14883.113458 14889.096525 :RTO002: 2 39.161992 0.000000 34991.584390 35030.746382 :RTO003: 3 13.990110 0.000000 0.000000 13.990110 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513435 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523306 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511966 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192505 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544340 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522928 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512129 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192774 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000443 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000235 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000261 :DIS : CHARGE DISTANCE ( 0.0000443 for atom 1 spin 1) 0.0000313 :BIG check (qbig,qrms,qtot) 0.148D-04 0.231D-04 0.313D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88498 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000632 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.440D+01 :INFO : Number of Memory Steps 8 Skipping 448 :INFO : Reduction 1.0071 Expected 0.1407 Next 0.1108 All 1.0001 :INFO : Bounds 0.575D-01 0.200D+00 0.902D+00 0.575D-01 :DIRM : MEMORY 8/8 RESCALE 4.404 RED 1.007 PRED 0.141 NEXT 0.111 :INFO : DMIXM and Projections 0.575D-01 0.111D+00 :DIRP : |BROYD|= 0.538D-04 |PRATT|= 0.372D-04 ANGLE= 67.4 DEGREES :DIRB : |BROYD|= 0.153D-03 |PRATT|= 0.183D-03 ANGLE= 87.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544540 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522875 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512097 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304106 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.929 0.000 0.000 -150.929 partial forces :FOR003: 3.ATOM 15.368 0.000 0.000 -15.368 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 -150.929 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.368 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 -150.929000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.368000000 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 = 0.34253E+00 :EFG001: EFG = 0.44156 *10**21 V / m**2 V20 TOT/SRF= 0.38240 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22078 0.00000 0.00000 -0.22078 0.00000 0.00000 0.00000 -0.22078 0.00000 0.00000 -0.22078 0.00000 0.00000 0.00000 0.44156 0.00000 0.00000 0.44156 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59881 *10**21 V / m**2 V20 TOT/SRF= -3.98268 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29940 0.00000 0.00000 2.29940 0.00000 0.00000 0.00000 2.29940 0.00000 0.00000 2.29940 0.00000 0.00000 0.00000 -4.59881 0.00000 0.00000 -4.59881 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10759 *10**21 V / m**2 V20 TOT/SRF= -0.09317 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 0.05379 0.00000 0.00000 0.05379 0.00000 0.00000 0.00000 -0.10759 0.00000 0.00000 -0.10759 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.684 0.000 0.000 -701.684 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.364 0.000 0.000 -15.364 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401436E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401436E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047551E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047551E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556446E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556446E-02 :DEN : DENSITY INTEGRALS = -5974.766833 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37072 -0.60355 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522569 -3.5522569 -3.5442765 -3.5442765 -3.5425878 :EIG00006: -3.5407780 -2.9732020 -2.9728343 -2.1773605 -2.1773079 :EIG00011: -2.1767692 -2.1766143 -2.1759033 -2.1759033 -2.1757715 :EIG00016: -2.1757715 -2.1748037 -2.1747662 -0.4962507 -0.3967187 :EIG00021: -0.0044197 0.0916127 0.1379526 0.1379526 0.1730076 :EIG00026: 0.2340847 0.2340847 0.2736949 0.2927875 0.3475407 :EIG00031: 0.3563367 0.3563367 0.3945873 0.4766711 0.5779375 :EIG00036: 0.5779375 0.6147231 0.7289633 0.7628569 0.8250387 :EIG00041: 0.8250387 0.8257977 0.9272176 1.0980620 1.1368472 :EIG00046: 1.1368472 1.1625358 1.2070619 1.2198526 1.2198526 :EIG00051: 1.3343326 1.3741213 1.5010500 1.5085611 1.5085611 :EIG00056: 1.6338595 1.6338595 1.6412346 1.7081383 1.7081383 :EIG00061: 1.7565514 1.7741988 1.8150011 1.9703900 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124241 0.178337 2.00000000 :BAN00025: 25 0.140317 0.206715 2.00000000 :BAN00026: 26 0.181378 0.244971 2.00000000 :BAN00027: 27 0.208320 0.250302 2.00000000 :BAN00028: 28 0.216088 0.296915 2.00000000 :BAN00029: 29 0.222547 0.315635 2.00000000 :BAN00030: 30 0.231436 0.347541 1.95332254 :BAN00031: 31 0.286604 0.366039 1.89434141 :BAN00032: 32 0.286661 0.370075 1.86354703 :BAN00033: 33 0.322264 0.460036 0.17742252 :BAN00034: 34 0.323025 0.484495 0.11136650 :BAN00035: 35 0.403026 0.577937 0.00000000 :BAN00036: 36 0.403060 0.578073 0.00000000 :BAN00037: 37 0.614723 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816275 0.00000000 :BAN00039: 39 0.691228 0.862983 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43142 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153146 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.507580 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851908 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.621928 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619248 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0124 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519971227 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444948815 Ry :2S 001: 2S -59.371616352 Ry :2PP001: 2P* -51.073579351 Ry :2P 001: 2P -50.156177673 Ry :3S 001: 3S -6.039755636 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.740 0.000 0.000 550.740 :1S 002: 1S -860.281525089 Ry :2S 002: 2S -108.413580735 Ry :2PP002: 2P* -96.770177837 Ry :2P 002: 2P -94.082887619 Ry :3S 002: 3S -13.170342073 Ry :3PP002: 3P* -9.259290622 Ry :3P 002: 3P -8.890235516 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983079 0.000000 14883.113168 14889.096247 :RTO002: 2 39.162006 0.000000 34991.583549 35030.745555 :RTO003: 3 13.990113 0.000000 0.000000 13.990113 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513366 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523383 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511948 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192482 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544540 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522875 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512097 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192759 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000479 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000162 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000268 :DIS : CHARGE DISTANCE ( 0.0000479 for atom 1 spin 1) 0.0000303 :BIG check (qbig,qrms,qtot) 0.160D-04 0.234D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88499 DISTAN 0.0000344 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000635 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 449 :INFO : Reduction 0.9871 Expected 0.1108 Next 0.0639 All 1.0032 :INFO : Bounds 0.573D-01 0.200D+00 0.156D+01 0.573D-01 :DIRM : MEMORY 8/8 RESCALE 4.440 RED 0.987 PRED 0.111 NEXT 0.064 :INFO : DMIXM and Projections 0.573D-01 0.639D-01 :DIRP : |BROYD|= 0.558D-04 |PRATT|= 0.362D-04 ANGLE= 79.8 DEGREES :DIRB : |BROYD|= 0.985D-04 |PRATT|= 0.183D-03 ANGLE= 98.6 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544706 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522857 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192733 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.944 0.000 0.000 -150.944 partial forces :FOR003: 3.ATOM 15.364 0.000 0.000 -15.364 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 -150.944 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.364 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 -150.944000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.364000000 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 = 0.34253E+00 :EFG001: EFG = 0.44163 *10**21 V / m**2 V20 TOT/SRF= 0.38246 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22081 0.00000 0.00000 -0.22081 0.00000 0.00000 0.00000 -0.22081 0.00000 0.00000 -0.22081 0.00000 0.00000 0.00000 0.44163 0.00000 0.00000 0.44163 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.59968 *10**21 V / m**2 V20 TOT/SRF= -3.98344 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29984 0.00000 0.00000 2.29984 0.00000 0.00000 0.00000 2.29984 0.00000 0.00000 2.29984 0.00000 0.00000 0.00000 -4.59968 0.00000 0.00000 -4.59968 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10761 *10**21 V / m**2 V20 TOT/SRF= -0.09319 -0.00528 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 0.05380 0.00000 0.00000 0.05380 0.00000 0.00000 0.00000 -0.10761 0.00000 0.00000 -0.10761 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.757 0.000 0.000 -701.757 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.354 0.000 0.000 -15.354 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401411E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401411E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047411E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047411E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556509E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556509E-02 :DEN : DENSITY INTEGRALS = -5974.767125 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522562 -3.5522562 -3.5442757 -3.5442757 -3.5425839 :EIG00006: -3.5407741 -2.9732023 -2.9728346 -2.1773593 -2.1773067 :EIG00011: -2.1767680 -2.1766131 -2.1759013 -2.1759013 -2.1757695 :EIG00016: -2.1757695 -2.1748015 -2.1747640 -0.4962498 -0.3967180 :EIG00021: -0.0044175 0.0916140 0.1379541 0.1379541 0.1730083 :EIG00026: 0.2340858 0.2340858 0.2736975 0.2927899 0.3475412 :EIG00031: 0.3563384 0.3563384 0.3945878 0.4766731 0.5779385 :EIG00036: 0.5779385 0.6147243 0.7289641 0.7628583 0.8250404 :EIG00041: 0.8250404 0.8257981 0.9272191 1.0980639 1.1368480 :EIG00046: 1.1368480 1.1625374 1.2070642 1.2198534 1.2198534 :EIG00051: 1.3343332 1.3741216 1.5010518 1.5085629 1.5085629 :EIG00056: 1.6338607 1.6338607 1.6412360 1.7081398 1.7081398 :EIG00061: 1.7565528 1.7741997 1.8150027 1.9703919 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124242 0.178338 2.00000000 :BAN00025: 25 0.140318 0.206717 2.00000000 :BAN00026: 26 0.181379 0.244972 2.00000000 :BAN00027: 27 0.208321 0.250303 2.00000000 :BAN00028: 28 0.216090 0.296917 2.00000000 :BAN00029: 29 0.222549 0.315638 2.00000000 :BAN00030: 30 0.231437 0.347542 1.95332060 :BAN00031: 31 0.286606 0.366041 1.89434800 :BAN00032: 32 0.286663 0.370076 1.86354614 :BAN00033: 33 0.322267 0.460038 0.17741739 :BAN00034: 34 0.323027 0.484497 0.11136543 :BAN00035: 35 0.403028 0.577938 0.00000000 :BAN00036: 36 0.403062 0.578074 0.00000000 :BAN00037: 37 0.614724 0.793149 0.00000000 :BAN00038: 38 0.626977 0.816276 0.00000000 :BAN00039: 39 0.691230 0.862984 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153141 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508510 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851911 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.621659 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619249 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519877539 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444943986 Ry :2S 001: 2S -59.371612655 Ry :2PP001: 2P* -51.073575483 Ry :2P 001: 2P -50.156173819 Ry :3S 001: 3S -6.039753801 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.782 0.000 0.000 550.782 :1S 002: 1S -860.281520610 Ry :2S 002: 2S -108.413576743 Ry :2PP002: 2P* -96.770173737 Ry :2P 002: 2P -94.082883533 Ry :3S 002: 3S -13.170340235 Ry :3PP002: 3P* -9.259288802 Ry :3P 002: 3P -8.890233739 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983076 0.000000 14883.113387 14889.096463 :RTO002: 2 39.162025 0.000000 34991.582387 35030.744412 :RTO003: 3 13.990116 0.000000 0.000000 13.990116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513407 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523331 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511974 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192487 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544706 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522857 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192733 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000109 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000240 :DIS : CHARGE DISTANCE ( 0.0000459 for atom 1 spin 1) 0.0000269 :BIG check (qbig,qrms,qtot) 0.153D-04 0.216D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000343 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000643 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 450 :INFO : Reduction 1.0048 Expected 0.0639 Next 0.0517 All 1.0125 :INFO : Bounds 0.566D-01 0.200D+00 0.194D+01 0.566D-01 :DIRM : MEMORY 8/8 RESCALE 4.437 RED 1.005 PRED 0.064 NEXT 0.052 :INFO : DMIXM and Projections 0.566D-01 0.517D-01 :DIRP : |BROYD|= 0.784D-04 |PRATT|= 0.356D-04 ANGLE= 93.1 DEGREES :DIRB : |BROYD|= 0.996D-04 |PRATT|= 0.183D-03 ANGLE= 101.7 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544799 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522863 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512026 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192711 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.975 0.000 0.000 -150.975 partial forces :FOR003: 3.ATOM 15.354 0.000 0.000 -15.354 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -150.975 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.354 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -150.975000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.354000000 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 = 0.34254E+00 :EFG001: EFG = 0.44291 *10**21 V / m**2 V20 TOT/SRF= 0.38357 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22145 0.00000 0.00000 -0.22145 0.00000 0.00000 0.00000 -0.22145 0.00000 0.00000 -0.22145 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 = 0.14772E+00 :EFG002: EFG = -4.60088 *10**21 V / m**2 V20 TOT/SRF= -3.98448 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30044 0.00000 0.00000 2.30044 0.00000 0.00000 0.00000 2.30044 0.00000 0.00000 2.30044 0.00000 0.00000 0.00000 -4.60088 0.00000 0.00000 -4.60088 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.825 0.000 0.000 -701.825 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401527E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401527E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047338E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047338E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556601E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556601E-02 :DEN : DENSITY INTEGRALS = -5974.767205 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522552 -3.5522552 -3.5442748 -3.5442748 -3.5425819 :EIG00006: -3.5407721 -2.9732025 -2.9728349 -2.1773595 -2.1773070 :EIG00011: -2.1767682 -2.1766133 -2.1759007 -2.1759007 -2.1757689 :EIG00016: -2.1757689 -2.1748006 -2.1747631 -0.4962485 -0.3967171 :EIG00021: -0.0044154 0.0916157 0.1379556 0.1379556 0.1730098 :EIG00026: 0.2340870 0.2340870 0.2736993 0.2927916 0.3475424 :EIG00031: 0.3563399 0.3563399 0.3945888 0.4766752 0.5779392 :EIG00036: 0.5779392 0.6147256 0.7289653 0.7628594 0.8250420 :EIG00041: 0.8250420 0.8257987 0.9272204 1.0980652 1.1368490 :EIG00046: 1.1368490 1.1625392 1.2070665 1.2198542 1.2198542 :EIG00051: 1.3343339 1.3741223 1.5010534 1.5085644 1.5085644 :EIG00056: 1.6338618 1.6338618 1.6412378 1.7081415 1.7081415 :EIG00061: 1.7565540 1.7742009 1.8150043 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178338 2.00000000 :BAN00025: 25 0.140320 0.206719 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216092 0.296919 2.00000000 :BAN00029: 29 0.222551 0.315639 2.00000000 :BAN00030: 30 0.231440 0.347543 1.95332022 :BAN00031: 31 0.286608 0.366042 1.89435088 :BAN00032: 32 0.286665 0.370078 1.86354628 :BAN00033: 33 0.322268 0.460039 0.17741735 :BAN00034: 34 0.323029 0.484499 0.11136527 :BAN00035: 35 0.403029 0.577939 0.00000000 :BAN00036: 36 0.403063 0.578075 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816277 0.00000000 :BAN00039: 39 0.691231 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508778 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851913 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.621386 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129493 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519815458 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444943170 Ry :2S 001: 2S -59.371612183 Ry :2PP001: 2P* -51.073574968 Ry :2P 001: 2P -50.156173308 Ry :3S 001: 3S -6.039752596 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.817 0.000 0.000 550.817 :1S 002: 1S -860.281520969 Ry :2S 002: 2S -108.413576766 Ry :2PP002: 2P* -96.770173813 Ry :2P 002: 2P -94.082883602 Ry :3S 002: 3S -13.170339994 Ry :3PP002: 3P* -9.259288558 Ry :3P 002: 3P -8.890233492 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983064 0.000000 14883.113923 14889.096987 :RTO002: 2 39.162036 0.000000 34991.581335 35030.743371 :RTO003: 3 13.990118 0.000000 0.000000 13.990118 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513422 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523294 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511994 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544799 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522863 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512026 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192711 :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 = 0.0000089 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000213 :DIS : CHARGE DISTANCE ( 0.0000486 for atom 1 spin 1) 0.0000263 :BIG check (qbig,qrms,qtot) 0.162D-04 0.220D-04 0.263D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88507 DISTAN 0.0000350 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000649 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.442D+01 :INFO : Number of Memory Steps 8 Skipping 451 :INFO : Reduction 1.0157 Expected 0.0517 Next 0.0504 All 1.0099 :INFO : Bounds 0.560D-01 0.200D+00 0.199D+01 0.560D-01 :DIRM : MEMORY 8/8 RESCALE 4.424 RED 1.016 PRED 0.052 NEXT 0.050 :INFO : DMIXM and Projections 0.560D-01 0.504D-01 :DIRP : |BROYD|= 0.612D-05 |PRATT|= 0.359D-04 ANGLE= 86.9 DEGREES :DIRB : |BROYD|= 0.139D-04 |PRATT|= 0.183D-03 ANGLE= 77.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544779 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.008 0.000 0.000 -151.008 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.008 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.008000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34254E+00 :EFG001: EFG = 0.44289 *10**21 V / m**2 V20 TOT/SRF= 0.38355 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22144 0.00000 0.00000 -0.22144 0.00000 0.00000 0.00000 -0.22144 0.00000 0.00000 -0.22144 0.00000 0.00000 0.00000 0.44289 0.00000 0.00000 0.44289 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60080 *10**21 V / m**2 V20 TOT/SRF= -3.98441 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 -4.60080 0.00000 0.00000 -4.60080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.832 0.000 0.000 -701.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401540E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401540E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047346E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047346E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556603E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556603E-02 :DEN : DENSITY INTEGRALS = -5974.767236 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522550 -3.5522550 -3.5442746 -3.5442746 -3.5425821 :EIG00006: -3.5407723 -2.9732024 -2.9728347 -2.1773591 -2.1773066 :EIG00011: -2.1767678 -2.1766129 -2.1759004 -2.1759004 -2.1757686 :EIG00016: -2.1757686 -2.1748003 -2.1747628 -0.4962486 -0.3967171 :EIG00021: -0.0044155 0.0916156 0.1379555 0.1379555 0.1730098 :EIG00026: 0.2340870 0.2340870 0.2736992 0.2927915 0.3475425 :EIG00031: 0.3563399 0.3563399 0.3945890 0.4766751 0.5779393 :EIG00036: 0.5779393 0.6147255 0.7289652 0.7628594 0.8250419 :EIG00041: 0.8250419 0.8257987 0.9272203 1.0980651 1.1368489 :EIG00046: 1.1368489 1.1625391 1.2070664 1.2198542 1.2198542 :EIG00051: 1.3343339 1.3741223 1.5010532 1.5085643 1.5085643 :EIG00056: 1.6338617 1.6338617 1.6412375 1.7081413 1.7081413 :EIG00061: 1.7565539 1.7742007 1.8150042 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178338 2.00000000 :BAN00025: 25 0.140320 0.206719 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216092 0.296919 2.00000000 :BAN00029: 29 0.222550 0.315639 2.00000000 :BAN00030: 30 0.231439 0.347543 1.95332040 :BAN00031: 31 0.286608 0.366042 1.89435016 :BAN00032: 32 0.286665 0.370078 1.86354637 :BAN00033: 33 0.322268 0.460039 0.17741764 :BAN00034: 34 0.323029 0.484499 0.11136542 :BAN00035: 35 0.403029 0.577939 0.00000000 :BAN00036: 36 0.403063 0.578075 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816277 0.00000000 :BAN00039: 39 0.691231 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153137 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508700 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.621413 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129494 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519808904 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444942899 Ry :2S 001: 2S -59.371611892 Ry :2PP001: 2P* -51.073574677 Ry :2P 001: 2P -50.156173017 Ry :3S 001: 3S -6.039752520 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.821 0.000 0.000 550.821 :1S 002: 1S -860.281520262 Ry :2S 002: 2S -108.413576164 Ry :2PP002: 2P* -96.770173193 Ry :2P 002: 2P -94.082882984 Ry :3S 002: 3S -13.170339604 Ry :3PP002: 3P* -9.259288171 Ry :3P 002: 3P -8.890233108 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983066 0.000000 14883.113890 14889.096956 :RTO002: 2 39.162031 0.000000 34991.581430 35030.743461 :RTO003: 3 13.990117 0.000000 0.000000 13.990117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513429 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523295 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511990 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544779 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000472 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000094 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0000472 for atom 1 spin 1) 0.0000260 :BIG check (qbig,qrms,qtot) 0.157D-04 0.215D-04 0.260D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000350 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000648 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.441D+01 :INFO : Number of Memory Steps 8 Skipping 452 :INFO : Reduction 0.9985 Expected 0.0504 Next 0.0504 All 0.9980 :INFO : Bounds 0.561D-01 0.200D+00 0.198D+01 0.561D-01 :DIRM : MEMORY 8/8 RESCALE 4.408 RED 0.999 PRED 0.050 NEXT 0.050 :INFO : DMIXM and Projections 0.561D-01 0.504D-01 :DIRP : |BROYD|= 0.533D-06 |PRATT|= 0.359D-04 ANGLE= 103.9 DEGREES :DIRB : |BROYD|= 0.126D-05 |PRATT|= 0.183D-03 ANGLE= 85.4 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544778 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522865 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512033 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192713 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304107 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.011 0.000 0.000 -151.011 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.011 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34254E+00 :EFG001: EFG = 0.44290 *10**21 V / m**2 V20 TOT/SRF= 0.38357 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22145 0.00000 0.00000 -0.22145 0.00000 0.00000 0.00000 -0.22145 0.00000 0.00000 -0.22145 0.00000 0.00000 0.00000 0.44290 0.00000 0.00000 0.44290 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60080 *10**21 V / m**2 V20 TOT/SRF= -3.98441 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 2.30040 0.00000 0.00000 2.30040 0.00000 0.00000 0.00000 -4.60080 0.00000 0.00000 -4.60080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.833 0.000 0.000 -701.833 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047347E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047347E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556604E-02 :DEN : DENSITY INTEGRALS = -5974.767240 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37073 -0.60355 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522550 -3.5522550 -3.5442746 -3.5442746 -3.5425821 :EIG00006: -3.5407723 -2.9732024 -2.9728347 -2.1773591 -2.1773065 :EIG00011: -2.1767678 -2.1766129 -2.1759003 -2.1759003 -2.1757685 :EIG00016: -2.1757685 -2.1748002 -2.1747627 -0.4962486 -0.3967171 :EIG00021: -0.0044155 0.0916156 0.1379555 0.1379555 0.1730098 :EIG00026: 0.2340870 0.2340870 0.2736992 0.2927915 0.3475425 :EIG00031: 0.3563399 0.3563399 0.3945890 0.4766751 0.5779393 :EIG00036: 0.5779393 0.6147255 0.7289652 0.7628594 0.8250419 :EIG00041: 0.8250419 0.8257987 0.9272203 1.0980651 1.1368489 :EIG00046: 1.1368489 1.1625391 1.2070664 1.2198542 1.2198542 :EIG00051: 1.3343339 1.3741223 1.5010532 1.5085643 1.5085643 :EIG00056: 1.6338617 1.6338617 1.6412375 1.7081413 1.7081413 :EIG00061: 1.7565539 1.7742007 1.8150043 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178338 2.00000000 :BAN00025: 25 0.140320 0.206719 2.00000000 :BAN00026: 26 0.181380 0.244973 2.00000000 :BAN00027: 27 0.208322 0.250305 2.00000000 :BAN00028: 28 0.216092 0.296919 2.00000000 :BAN00029: 29 0.222550 0.315639 2.00000000 :BAN00030: 30 0.231439 0.347543 1.95332043 :BAN00031: 31 0.286608 0.366042 1.89435003 :BAN00032: 32 0.286665 0.370078 1.86354638 :BAN00033: 33 0.322268 0.460039 0.17741772 :BAN00034: 34 0.323029 0.484499 0.11136544 :BAN00035: 35 0.403029 0.577939 0.00000000 :BAN00036: 36 0.403063 0.578075 0.00000000 :BAN00037: 37 0.614726 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816277 0.00000000 :BAN00039: 39 0.691231 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153136 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1507 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508684 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.621412 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619250 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129494 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999995 :SUM : SUM OF EIGENVALUES = -94.519809162 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444942879 Ry :2S 001: 2S -59.371611873 Ry :2PP001: 2P* -51.073574657 Ry :2P 001: 2P -50.156172997 Ry :3S 001: 3S -6.039752506 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.822 0.000 0.000 550.822 :1S 002: 1S -860.281520178 Ry :2S 002: 2S -108.413576090 Ry :2PP002: 2P* -96.770173116 Ry :2P 002: 2P -94.082882908 Ry :3S 002: 3S -13.170339552 Ry :3PP002: 3P* -9.259288119 Ry :3P 002: 3P -8.890233057 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983066 0.000000 14883.113891 14889.096957 :RTO002: 2 39.162030 0.000000 34991.581427 35030.743457 :RTO003: 3 13.990117 0.000000 0.000000 13.990117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513424 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523276 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511988 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192496 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99689 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544778 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522865 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512033 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192713 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000459 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000095 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000215 :DIS : CHARGE DISTANCE ( 0.0000459 for atom 1 spin 1) 0.0000256 :BIG check (qbig,qrms,qtot) 0.153D-04 0.210D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000350 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000647 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 453 :INFO : Reduction 1.0005 Expected 0.0504 Next 0.0407 All 0.9995 :INFO : Bounds 0.562D-01 0.200D+00 0.246D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.391 RED 1.001 PRED 0.050 NEXT 0.041 :INFO : DMIXM and Projections 0.562D-01 0.407D-01 :DIRP : |BROYD|= 0.183D-04 |PRATT|= 0.358D-04 ANGLE= 106.9 DEGREES :DIRB : |BROYD|= 0.426D-04 |PRATT|= 0.183D-03 ANGLE= 93.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544688 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522891 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512051 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192714 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304108 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.011 0.000 0.000 -151.011 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.011 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.011000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34253E+00 :EFG001: EFG = 0.44291 *10**21 V / m**2 V20 TOT/SRF= 0.38357 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22145 0.00000 0.00000 -0.22145 0.00000 0.00000 0.00000 -0.22145 0.00000 0.00000 -0.22145 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 = 0.14772E+00 :EFG002: EFG = -4.60070 *10**21 V / m**2 V20 TOT/SRF= -3.98432 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30035 0.00000 0.00000 2.30035 0.00000 0.00000 0.00000 2.30035 0.00000 0.00000 2.30035 0.00000 0.00000 0.00000 -4.60070 0.00000 0.00000 -4.60070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10763 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10763 0.00000 0.00000 -0.10763 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.843 0.000 0.000 -701.843 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401559E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401559E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047402E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047402E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556629E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556629E-02 :DEN : DENSITY INTEGRALS = -5974.767353 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37072 -0.60355 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522528 -3.5522528 -3.5442724 -3.5442724 -3.5425794 :EIG00006: -3.5407696 -2.9732025 -2.9728348 -2.1773589 -2.1773064 :EIG00011: -2.1767677 -2.1766128 -2.1759004 -2.1759004 -2.1757686 :EIG00016: -2.1757686 -2.1748004 -2.1747629 -0.4962487 -0.3967169 :EIG00021: -0.0044159 0.0916159 0.1379567 0.1379567 0.1730110 :EIG00026: 0.2340878 0.2340878 0.2737008 0.2927935 0.3475442 :EIG00031: 0.3563412 0.3563412 0.3945908 0.4766750 0.5779404 :EIG00036: 0.5779404 0.6147254 0.7289657 0.7628600 0.8250414 :EIG00041: 0.8250414 0.8257994 0.9272202 1.0980646 1.1368487 :EIG00046: 1.1368487 1.1625392 1.2070662 1.2198544 1.2198544 :EIG00051: 1.3343342 1.3741225 1.5010527 1.5085640 1.5085640 :EIG00056: 1.6338614 1.6338614 1.6412373 1.7081413 1.7081413 :EIG00061: 1.7565542 1.7742010 1.8150043 1.9703928 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124244 0.178339 2.00000000 :BAN00025: 25 0.140320 0.206720 2.00000000 :BAN00026: 26 0.181381 0.244974 2.00000000 :BAN00027: 27 0.208322 0.250306 2.00000000 :BAN00028: 28 0.216093 0.296921 2.00000000 :BAN00029: 29 0.222551 0.315641 2.00000000 :BAN00030: 30 0.231439 0.347545 1.95332134 :BAN00031: 31 0.286609 0.366043 1.89434793 :BAN00032: 32 0.286666 0.370079 1.86354572 :BAN00033: 33 0.322270 0.460040 0.17741772 :BAN00034: 34 0.323031 0.484499 0.11136729 :BAN00035: 35 0.403031 0.577940 0.00000000 :BAN00036: 36 0.403065 0.578076 0.00000000 :BAN00037: 37 0.614725 0.793150 0.00000000 :BAN00038: 38 0.626979 0.816278 0.00000000 :BAN00039: 39 0.691231 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153125 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508851 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.621512 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: 2.1899 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519756244 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444939368 Ry :2S 001: 2S -59.371608264 Ry :2PP001: 2P* -51.073571041 Ry :2P 001: 2P -50.156169381 Ry :3S 001: 3S -6.039750003 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.824 0.000 0.000 550.824 :1S 002: 1S -860.281521163 Ry :2S 002: 2S -108.413576887 Ry :2PP002: 2P* -96.770173956 Ry :2P 002: 2P -94.082883741 Ry :3S 002: 3S -13.170339595 Ry :3PP002: 3P* -9.259288158 Ry :3P 002: 3P -8.890233083 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983069 0.000000 14883.113911 14889.096979 :RTO002: 2 39.162023 0.000000 34991.581670 35030.743693 :RTO003: 3 13.990117 0.000000 0.000000 13.990117 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513568 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523172 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512021 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192517 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544688 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522891 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512051 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192714 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000321 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000079 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000196 :DIS : CHARGE DISTANCE ( 0.0000321 for atom 1 spin 1) 0.0000199 :BIG check (qbig,qrms,qtot) 0.107D-04 0.157D-04 0.199D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000355 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000647 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 454 :INFO : Reduction 1.0054 Expected 0.0407 Next 0.0445 All 0.9997 :INFO : Bounds 0.562D-01 0.200D+00 0.225D+01 0.562D-01 :DIRM : MEMORY 8/8 RESCALE 4.369 RED 1.005 PRED 0.041 NEXT 0.044 :INFO : DMIXM and Projections 0.562D-01 0.445D-01 :DIRP : |BROYD|= 0.137D-04 |PRATT|= 0.360D-04 ANGLE= 89.6 DEGREES :DIRB : |BROYD|= 0.213D-04 |PRATT|= 0.183D-03 ANGLE= 79.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544632 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522903 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512058 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192723 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.019 0.000 0.000 -151.019 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.019 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.019000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34253E+00 :EFG001: EFG = 0.44277 *10**21 V / m**2 V20 TOT/SRF= 0.38345 -0.01037 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22139 0.00000 0.00000 -0.22139 0.00000 0.00000 0.00000 -0.22139 0.00000 0.00000 -0.22139 0.00000 0.00000 0.00000 0.44277 0.00000 0.00000 0.44277 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60064 *10**21 V / m**2 V20 TOT/SRF= -3.98427 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30032 0.00000 0.00000 2.30032 0.00000 0.00000 0.00000 2.30032 0.00000 0.00000 2.30032 0.00000 0.00000 0.00000 -4.60064 0.00000 0.00000 -4.60064 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10762 *10**21 V / m**2 V20 TOT/SRF= -0.09321 -0.00529 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 0.05381 0.00000 0.00000 0.05381 0.00000 0.00000 0.00000 -0.10762 0.00000 0.00000 -0.10762 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.824 0.000 0.000 -701.824 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.343 0.000 0.000 -15.343 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401543E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401543E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047394E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047394E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556599E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556599E-02 :DEN : DENSITY INTEGRALS = -5974.767318 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60355 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37072 -0.60355 -0.76717 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522530 -3.5522530 -3.5442726 -3.5442726 -3.5425799 :EIG00006: -3.5407701 -2.9732028 -2.9728352 -2.1773591 -2.1773066 :EIG00011: -2.1767678 -2.1766129 -2.1759006 -2.1759006 -2.1757688 :EIG00016: -2.1757688 -2.1748006 -2.1747631 -0.4962490 -0.3967174 :EIG00021: -0.0044163 0.0916158 0.1379563 0.1379563 0.1730109 :EIG00026: 0.2340874 0.2340874 0.2737003 0.2927931 0.3475441 :EIG00031: 0.3563408 0.3563408 0.3945907 0.4766745 0.5779398 :EIG00036: 0.5779398 0.6147250 0.7289655 0.7628594 0.8250410 :EIG00041: 0.8250410 0.8257988 0.9272197 1.0980640 1.1368483 :EIG00046: 1.1368483 1.1625387 1.2070656 1.2198539 1.2198539 :EIG00051: 1.3343336 1.3741221 1.5010524 1.5085635 1.5085635 :EIG00056: 1.6338610 1.6338610 1.6412372 1.7081409 1.7081409 :EIG00061: 1.7565536 1.7742006 1.8150039 1.9703922 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124243 0.178339 2.00000000 :BAN00025: 25 0.140320 0.206719 2.00000000 :BAN00026: 26 0.181381 0.244974 2.00000000 :BAN00027: 27 0.208322 0.250306 2.00000000 :BAN00028: 28 0.216093 0.296920 2.00000000 :BAN00029: 29 0.222550 0.315640 2.00000000 :BAN00030: 30 0.231439 0.347545 1.95332171 :BAN00031: 31 0.286609 0.366043 1.89434653 :BAN00032: 32 0.286666 0.370079 1.86354543 :BAN00033: 33 0.322270 0.460040 0.17741881 :BAN00034: 34 0.323030 0.484499 0.11136752 :BAN00035: 35 0.403030 0.577940 0.00000000 :BAN00036: 36 0.403065 0.578075 0.00000000 :BAN00037: 37 0.614725 0.793149 0.00000000 :BAN00038: 38 0.626978 0.816277 0.00000000 :BAN00039: 39 0.691231 0.862985 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153124 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2215 0.0303 2.1454 4.3357 0.0000 1.3393 1.2499 1.2235 2.4088 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.508776 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851916 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4577 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2682 :VZZ002: EFG INSIDE SPHERE 2 = -4.621507 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: 2.1899 0.3389 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129495 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519774446 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444940380 Ry :2S 001: 2S -59.371609139 Ry :2PP001: 2P* -51.073571943 Ry :2P 001: 2P -50.156170280 Ry :3S 001: 3S -6.039750364 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.815 0.000 0.000 550.815 :1S 002: 1S -860.281520770 Ry :2S 002: 2S -108.413576649 Ry :2PP002: 2P* -96.770173686 Ry :2P 002: 2P -94.082883476 Ry :3S 002: 3S -13.170339750 Ry :3PP002: 3P* -9.259288317 Ry :3P 002: 3P -8.890233248 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983066 0.000000 14883.113884 14889.096950 :RTO002: 2 39.162022 0.000000 34991.581849 35030.743871 :RTO003: 3 13.990119 0.000000 0.000000 13.990119 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7513577 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523160 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512026 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192521 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544632 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522903 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512058 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192723 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000323 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000084 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000202 :DIS : CHARGE DISTANCE ( 0.0000323 for atom 1 spin 1) 0.0000203 :BIG check (qbig,qrms,qtot) 0.108D-04 0.159D-04 0.203D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000354 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0000645 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.467D+01 :INFO : Number of Memory Steps 8 Skipping 455 :INFO : Reduction 0.9982 Expected 0.0445 Next 0.8504 All 0.9978 :INFO : Bounds 0.563D-01 0.200D+00 0.118D+00 0.563D-01 :DIRM : MEMORY 8/8 RESCALE 4.672 RED 0.998 PRED 0.044 NEXT 0.850 :INFO : DMIXM and Projections 0.563D-01 0.850D+00 :DIRP : |BROYD|= 0.810D-03 |PRATT|= 0.386D-04 ANGLE= 91.3 DEGREES :DIRB : |BROYD|= 0.132D-02 |PRATT|= 0.183D-03 ANGLE= 71.1 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7540915 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523616 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512734 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193192 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304104 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.009 0.000 0.000 -151.009 partial forces :FOR003: 3.ATOM 15.343 0.000 0.000 -15.343 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 -151.009 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.343 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 -151.009000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.343000000 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 = 0.34251E+00 :EFG001: EFG = 0.44457 *10**21 V / m**2 V20 TOT/SRF= 0.38501 -0.01034 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22228 0.00000 0.00000 -0.22228 0.00000 0.00000 0.00000 -0.22228 0.00000 0.00000 -0.22228 0.00000 0.00000 0.00000 0.44457 0.00000 0.00000 0.44457 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14769E+00 :EFG002: EFG = -4.59390 *10**21 V / m**2 V20 TOT/SRF= -3.97843 0.00469 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29695 0.00000 0.00000 2.29695 0.00000 0.00000 0.00000 2.29695 0.00000 0.00000 2.29695 0.00000 0.00000 0.00000 -4.59390 0.00000 0.00000 -4.59390 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51497E+00 :EFG003: EFG = -0.10747 *10**21 V / m**2 V20 TOT/SRF= -0.09307 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05374 0.00000 0.00000 0.05374 0.00000 0.00000 0.00000 0.05374 0.00000 0.00000 0.05374 0.00000 0.00000 0.00000 -0.10747 0.00000 0.00000 -0.10747 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.184 0.000 0.000 -701.184 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.408 0.000 0.000 -15.408 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401995E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401995E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047997E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555719E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555719E-02 :DEN : DENSITY INTEGRALS = -5974.767298 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54202 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07601 0.54202 -0.46601 v5,v5c,v5x -1.37062 -0.60347 -0.76715 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00283 0.67829 -0.67546 v5,v5c,v5x 0.00283 0.67829 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522317 -3.5522317 -3.5442511 -3.5442511 -3.5426089 :EIG00006: -3.5407991 -2.9732120 -2.9728444 -2.1773548 -2.1773023 :EIG00011: -2.1767634 -2.1766085 -2.1759005 -2.1759005 -2.1757687 :EIG00016: -2.1757687 -2.1748022 -2.1747647 -0.4962664 -0.3967347 :EIG00021: -0.0044395 0.0916157 0.1379434 0.1379434 0.1730279 :EIG00026: 0.2340735 0.2340735 0.2736780 0.2927729 0.3475668 :EIG00031: 0.3563278 0.3563278 0.3946156 0.4766511 0.5779248 :EIG00036: 0.5779248 0.6147035 0.7289592 0.7628347 0.8250200 :EIG00041: 0.8250200 0.8257733 0.9271961 1.0980341 1.1368251 :EIG00046: 1.1368251 1.1625120 1.2070370 1.2198341 1.2198341 :EIG00051: 1.3343146 1.3741026 1.5010318 1.5085416 1.5085416 :EIG00056: 1.6338372 1.6338372 1.6412162 1.7081191 1.7081191 :EIG00061: 1.7565239 1.7741750 1.8149858 1.9703636 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124236 0.178324 2.00000000 :BAN00025: 25 0.140304 0.206703 2.00000000 :BAN00026: 26 0.181372 0.244961 2.00000000 :BAN00027: 27 0.208315 0.250313 2.00000000 :BAN00028: 28 0.216083 0.296904 2.00000000 :BAN00029: 29 0.222541 0.315619 2.00000000 :BAN00030: 30 0.231421 0.347568 1.95337410 :BAN00031: 31 0.286605 0.366030 1.89414408 :BAN00032: 32 0.286666 0.370066 1.86353433 :BAN00033: 33 0.322261 0.460026 0.17754203 :BAN00034: 34 0.323021 0.484483 0.11140546 :BAN00035: 35 0.403025 0.577925 0.00000000 :BAN00036: 36 0.403060 0.578060 0.00000000 :BAN00037: 37 0.614703 0.793128 0.00000000 :BAN00038: 38 0.626955 0.816262 0.00000000 :BAN00039: 39 0.691210 0.862966 0.00000000 Energy to separate low and high energystates: -0.05444 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43143 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152993 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4811 6.2214 0.0303 2.1454 4.3357 0.0000 1.3394 1.2498 1.2234 2.4089 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.494696 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851942 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5596 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.622970 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619282 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1610 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129508 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520004320 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9419443396 = 26.1210835768 sum_i Sigma_oo(i)*n(i)/2= 81.5870447449 *n/2= 81.5925828039 :EORB -0.683631304932 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444959575 Ry :2S 001: 2S -59.371615689 Ry :2PP001: 2P* -51.073580263 Ry :2P 001: 2P -50.156178440 Ry :3S 001: 3S -6.039744981 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.448 0.000 0.000 550.448 :1S 002: 1S -860.281496271 Ry :2S 002: 2S -108.413559864 Ry :2PP002: 2P* -96.770155502 Ry :2P 002: 2P -94.082865476 Ry :3S 002: 3S -13.170336779 Ry :3PP002: 3P* -9.259285499 Ry :3P 002: 3P -8.890230688 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983039 0.000000 14883.111853 14889.094892 :RTO002: 2 39.161754 0.000000 34991.594853 35030.756607 :RTO003: 3 13.990143 0.000000 0.000000 13.990143 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515086 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521856 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512281 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192816 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7540915 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523616 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512734 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193192 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001369 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000443 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000355 :DIS : CHARGE DISTANCE ( 0.0001369 for atom 1 spin 1) 0.0000722 :BIG check (qbig,qrms,qtot) 0.456D-04 0.605D-04 0.722D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88440 DISTAN 0.0000581 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000565 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.446D+01 :INFO : Number of Memory Steps 8 Skipping 456 :INFO : Reduction 1.3157 Expected 0.8504 Next 0.8888 All 0.9192 :INFO : Bounds 0.613D-01 0.200D+00 0.113D+00 0.613D-01 :DIRM : MEMORY 8/8 RESCALE 4.461 RED 1.316 PRED 0.850 NEXT 0.889 :INFO : DMIXM and Projections 0.613D-01 0.889D+00 :DIRP : |BROYD|= 0.192D-03 |PRATT|= 0.658D-04 ANGLE= 38.9 DEGREES :DIRB : |BROYD|= 0.389D-03 |PRATT|= 0.183D-03 ANGLE= 41.0 DEGREES MSEC1 MIXING SCHEME WITH 0.061 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7542004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523332 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512542 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193125 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304068 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.736 0.000 0.000 -150.736 partial forces :FOR003: 3.ATOM 15.408 0.000 0.000 -15.408 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 -150.736 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.408 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 -150.736000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.408000000 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 = 0.34251E+00 :EFG001: EFG = 0.44608 *10**21 V / m**2 V20 TOT/SRF= 0.38632 -0.01029 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22304 0.00000 0.00000 -0.22304 0.00000 0.00000 0.00000 -0.22304 0.00000 0.00000 -0.22304 0.00000 0.00000 0.00000 0.44608 0.00000 0.00000 0.44608 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14769E+00 :EFG002: EFG = -4.59428 *10**21 V / m**2 V20 TOT/SRF= -3.97876 0.00465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29714 0.00000 0.00000 2.29714 0.00000 0.00000 0.00000 2.29714 0.00000 0.00000 2.29714 0.00000 0.00000 0.00000 -4.59428 0.00000 0.00000 -4.59428 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51497E+00 :EFG003: EFG = -0.10750 *10**21 V / m**2 V20 TOT/SRF= -0.09310 -0.00525 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05375 0.00000 0.00000 0.05375 0.00000 0.00000 0.00000 0.05375 0.00000 0.00000 0.05375 0.00000 0.00000 0.00000 -0.10750 0.00000 0.00000 -0.10750 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.152 0.000 0.000 -701.152 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.394 0.000 0.000 -15.394 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401795E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401795E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047612E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047612E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555655E-02 :DEN : DENSITY INTEGRALS = -5974.766558 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54203 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54203 -0.46602 v5,v5c,v5x -1.37064 -0.60347 -0.76717 :VZERY:v0,v0c,v0x -0.68826 0.00000 -0.68826 v5,v5c,v5x -0.68826 0.00000 -0.68826 :VZERX:v0,v0c,v0x 0.00284 0.67830 -0.67547 v5,v5c,v5x 0.00284 0.67830 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522440 -3.5522440 -3.5442636 -3.5442636 -3.5426283 :EIG00006: -3.5408185 -2.9732101 -2.9728424 -2.1773570 -2.1773045 :EIG00011: -2.1767656 -2.1766107 -2.1759011 -2.1759011 -2.1757693 :EIG00016: -2.1757693 -2.1748023 -2.1747648 -0.4962641 -0.3967336 :EIG00021: -0.0044342 0.0916166 0.1379359 0.1379359 0.1730228 :EIG00026: 0.2340694 0.2340694 0.2736680 0.2927588 0.3475583 :EIG00031: 0.3563198 0.3563198 0.3946063 0.4766547 0.5779192 :EIG00036: 0.5779192 0.6147066 0.7289582 0.7628326 0.8250264 :EIG00041: 0.8250264 0.8257706 0.9271994 1.0980412 1.1368288 :EIG00046: 1.1368288 1.1625139 1.2070412 1.2198358 1.2198358 :EIG00051: 1.3343154 1.3741032 1.5010385 1.5085471 1.5085471 :EIG00056: 1.6338418 1.6338418 1.6412190 1.7081216 1.7081216 :EIG00061: 1.7565245 1.7741744 1.8149886 1.9703703 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178323 2.00000000 :BAN00025: 25 0.140300 0.206698 2.00000000 :BAN00026: 26 0.181369 0.244956 2.00000000 :BAN00027: 27 0.208312 0.250305 2.00000000 :BAN00028: 28 0.216075 0.296891 2.00000000 :BAN00029: 29 0.222542 0.315611 2.00000000 :BAN00030: 30 0.231425 0.347559 1.95337016 :BAN00031: 31 0.286595 0.366023 1.89414710 :BAN00032: 32 0.286656 0.370059 1.86354040 :BAN00033: 33 0.322247 0.460021 0.17754952 :BAN00034: 34 0.323007 0.484484 0.11139282 :BAN00035: 35 0.403016 0.577919 0.00000000 :BAN00036: 36 0.403050 0.578055 0.00000000 :BAN00037: 37 0.614707 0.793129 0.00000000 :BAN00038: 38 0.626958 0.816263 0.00000000 :BAN00039: 39 0.691209 0.862968 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152932 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2213 0.0303 2.1454 4.3358 0.0000 1.3393 1.2493 1.2236 2.4090 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.490980 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851927 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630656 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619297 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129492 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520445730 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9404326345 = 26.1208695184 sum_i Sigma_oo(i)*n(i)/2= 81.585664365 *n/2= 81.5375868594 :EORB -0.675769266074 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444977368 Ry :2S 001: 2S -59.371635492 Ry :2PP001: 2P* -51.073599897 Ry :2P 001: 2P -50.156198089 Ry :3S 001: 3S -6.039760521 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.443 0.000 0.000 550.443 :1S 002: 1S -860.281495702 Ry :2S 002: 2S -108.413559255 Ry :2PP002: 2P* -96.770154868 Ry :2P 002: 2P -94.082864847 Ry :3S 002: 3S -13.170338054 Ry :3PP002: 3P* -9.259286770 Ry :3P 002: 3P -8.890231988 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982978 0.000000 14883.111670 14889.094648 :RTO002: 2 39.161294 0.000000 34991.591899 35030.753192 :RTO003: 3 13.990139 0.000000 0.000000 13.990139 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7516288 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521244 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192973 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7542004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523332 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512542 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193125 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001976 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000407 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000133 :DIS : CHARGE DISTANCE ( 0.0001976 for atom 1 spin 1) 0.0000839 :BIG check (qbig,qrms,qtot) 0.659D-04 0.826D-04 0.839D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88450 DISTAN 0.0000488 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000621 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.437D+01 :INFO : Number of Memory Steps 8 Skipping 457 :INFO : Reduction 0.9780 Expected 0.8888 Next 0.7718 All 1.0704 :INFO : Bounds 0.572D-01 0.200D+00 0.130D+00 0.572D-01 :DIRM : MEMORY 8/8 RESCALE 4.371 RED 0.978 PRED 0.889 NEXT 0.772 :INFO : DMIXM and Projections 0.572D-01 0.772D+00 :DIRP : |BROYD|= 0.179D-03 |PRATT|= 0.505D-04 ANGLE= 41.7 DEGREES :DIRB : |BROYD|= 0.368D-03 |PRATT|= 0.182D-03 ANGLE= 48.1 DEGREES MSEC1 MIXING SCHEME WITH 0.057 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7543184 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523034 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512329 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193044 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296364 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.709 0.000 0.000 -150.709 partial forces :FOR003: 3.ATOM 15.394 0.000 0.000 -15.394 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 -150.709 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.394 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 -150.709000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.394000000 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 = 0.34252E+00 :EFG001: EFG = 0.44603 *10**21 V / m**2 V20 TOT/SRF= 0.38628 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22302 0.00000 0.00000 -0.22302 0.00000 0.00000 0.00000 -0.22302 0.00000 0.00000 -0.22302 0.00000 0.00000 0.00000 0.44603 0.00000 0.00000 0.44603 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14770E+00 :EFG002: EFG = -4.59504 *10**21 V / m**2 V20 TOT/SRF= -3.97942 0.00463 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29752 0.00000 0.00000 2.29752 0.00000 0.00000 0.00000 2.29752 0.00000 0.00000 2.29752 0.00000 0.00000 0.00000 -4.59504 0.00000 0.00000 -4.59504 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10752 *10**21 V / m**2 V20 TOT/SRF= -0.09312 -0.00526 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 0.05376 0.00000 0.00000 0.05376 0.00000 0.00000 0.00000 -0.10752 0.00000 0.00000 -0.10752 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.178 0.000 0.000 -701.178 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.386 0.000 0.000 -15.386 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401578E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401578E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047247E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4047247E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555640E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555640E-02 :DEN : DENSITY INTEGRALS = -5974.765638 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60348 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07602 0.54205 -0.46602 v5,v5c,v5x -1.37066 -0.60348 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00284 0.67832 -0.67547 v5,v5c,v5x 0.00284 0.67832 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522600 -3.5522600 -3.5442797 -3.5442797 -3.5426430 :EIG00006: -3.5408333 -2.9732071 -2.9728395 -2.1773607 -2.1773082 :EIG00011: -2.1767692 -2.1766143 -2.1759035 -2.1759035 -2.1757717 :EIG00016: -2.1757717 -2.1748043 -2.1747668 -0.4962615 -0.3967318 :EIG00021: -0.0044295 0.0916144 0.1379296 0.1379296 0.1730135 :EIG00026: 0.2340663 0.2340663 0.2736603 0.2927479 0.3475452 :EIG00031: 0.3563130 0.3563130 0.3945925 0.4766580 0.5779150 :EIG00036: 0.5779150 0.6147105 0.7289561 0.7628326 0.8250322 :EIG00041: 0.8250322 0.8257712 0.9272034 1.0980486 1.1368335 :EIG00046: 1.1368335 1.1625169 1.2070457 1.2198384 1.2198384 :EIG00051: 1.3343173 1.3741055 1.5010441 1.5085521 1.5085521 :EIG00056: 1.6338472 1.6338472 1.6412226 1.7081246 1.7081246 :EIG00061: 1.7565272 1.7741765 1.8149908 1.9703772 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124237 0.178322 2.00000000 :BAN00025: 25 0.140297 0.206693 2.00000000 :BAN00026: 26 0.181366 0.244951 2.00000000 :BAN00027: 27 0.208309 0.250294 2.00000000 :BAN00028: 28 0.216067 0.296879 2.00000000 :BAN00029: 29 0.222542 0.315604 2.00000000 :BAN00030: 30 0.231429 0.347546 1.95335873 :BAN00031: 31 0.286585 0.366017 1.89418142 :BAN00032: 32 0.286646 0.370053 1.86354674 :BAN00033: 33 0.322234 0.460017 0.17753633 :BAN00034: 34 0.322995 0.484485 0.11137678 :BAN00035: 35 0.403006 0.577915 0.00000000 :BAN00036: 36 0.403040 0.578051 0.00000000 :BAN00037: 37 0.614710 0.793132 0.00000000 :BAN00038: 38 0.626960 0.816263 0.00000000 :BAN00039: 39 0.691209 0.862970 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153029 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3358 0.0000 1.3393 1.2493 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.490659 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630071 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129481 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520794594 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9404326345 = 26.1208695184 sum_i Sigma_oo(i)*n(i)/2= 81.585664365 *n/2= 81.5375868594 :EORB -0.675769266074 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444994964 Ry :2S 001: 2S -59.371655805 Ry :2PP001: 2P* -51.073619951 Ry :2P 001: 2P -50.156218166 Ry :3S 001: 3S -6.039776964 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.478 0.000 0.000 550.478 :1S 002: 1S -860.281500879 Ry :2S 002: 2S -108.413563350 Ry :2PP002: 2P* -96.770159138 Ry :2P 002: 2P -94.082869095 Ry :3S 002: 3S -13.170341206 Ry :3PP002: 3P* -9.259289891 Ry :3P 002: 3P -8.890235085 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982979 0.000000 14883.111544 14889.094524 :RTO002: 2 39.161396 0.000000 34991.589009 35030.750405 :RTO003: 3 13.990130 0.000000 0.000000 13.990130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522215 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511915 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192780 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7543184 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1523034 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512329 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193044 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000827 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000418 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000236 :DIS : CHARGE DISTANCE ( 0.0000827 for atom 1 spin 1) 0.0000494 :BIG check (qbig,qrms,qtot) 0.276D-04 0.390D-04 0.494D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88461 DISTAN 0.0000398 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000479 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.426D+01 :INFO : Number of Memory Steps 8 Skipping 458 :INFO : Reduction 0.7941 Expected 0.7718 Next 0.7969 All 0.7742 :INFO : Bounds 0.739D-01 0.200D+00 0.125D+00 0.739D-01 :DIRM : MEMORY 8/8 RESCALE 4.262 RED 0.794 PRED 0.772 NEXT 0.797 :INFO : DMIXM and Projections 0.739D-01 0.797D+00 :DIRP : |BROYD|= 0.135D-03 |PRATT|= 0.520D-04 ANGLE= 18.8 DEGREES :DIRB : |BROYD|= 0.486D-03 |PRATT|= 0.182D-03 ANGLE= 14.5 DEGREES MSEC1 MIXING SCHEME WITH 0.074 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7543568 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522971 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512242 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193003 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296389 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.700 0.000 0.000 -150.700 partial forces :FOR003: 3.ATOM 15.386 0.000 0.000 -15.386 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 -150.700 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.386 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 -150.700000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.386000000 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 = 0.34253E+00 :EFG001: EFG = 0.45172 *10**21 V / m**2 V20 TOT/SRF= 0.39120 -0.01025 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22586 0.00000 0.00000 -0.22586 0.00000 0.00000 0.00000 -0.22586 0.00000 0.00000 -0.22586 0.00000 0.00000 0.00000 0.45172 0.00000 0.00000 0.45172 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14770E+00 :EFG002: EFG = -4.59648 *10**21 V / m**2 V20 TOT/SRF= -3.98067 0.00461 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29824 0.00000 0.00000 2.29824 0.00000 0.00000 0.00000 2.29824 0.00000 0.00000 2.29824 0.00000 0.00000 0.00000 -4.59648 0.00000 0.00000 -4.59648 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51498E+00 :EFG003: EFG = -0.10755 *10**21 V / m**2 V20 TOT/SRF= -0.09314 -0.00527 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10755 0.00000 0.00000 -0.10755 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 701.410 0.000 0.000 -701.410 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.372 0.000 0.000 -15.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401895E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4401895E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046948E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046948E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555825E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6555825E-02 :DEN : DENSITY INTEGRALS = -5974.765033 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60347 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07603 0.54205 -0.46602 v5,v5c,v5x -1.37066 -0.60347 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00285 0.67832 -0.67547 v5,v5c,v5x 0.00285 0.67832 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522579 -3.5522579 -3.5442777 -3.5442777 -3.5426558 :EIG00006: -3.5408462 -2.9732059 -2.9728382 -2.1773672 -2.1773146 :EIG00011: -2.1767756 -2.1766207 -2.1759089 -2.1759089 -2.1757771 :EIG00016: -2.1757771 -2.1748093 -2.1747718 -0.4962600 -0.3967311 :EIG00021: -0.0044264 0.0916190 0.1379274 0.1379274 0.1730192 :EIG00026: 0.2340655 0.2340655 0.2736556 0.2927413 0.3475494 :EIG00031: 0.3563106 0.3563106 0.3945975 0.4766611 0.5779130 :EIG00036: 0.5779130 0.6147125 0.7289584 0.7628318 0.8250363 :EIG00041: 0.8250363 0.8257705 0.9272048 1.0980518 1.1368356 :EIG00046: 1.1368356 1.1625192 1.2070491 1.2198400 1.2198400 :EIG00051: 1.3343190 1.3741068 1.5010475 1.5085547 1.5085547 :EIG00056: 1.6338502 1.6338502 1.6412245 1.7081271 1.7081271 :EIG00061: 1.7565277 1.7741766 1.8149946 1.9703801 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124240 0.178323 2.00000000 :BAN00025: 25 0.140296 0.206692 2.00000000 :BAN00026: 26 0.181367 0.244949 2.00000000 :BAN00027: 27 0.208310 0.250296 2.00000000 :BAN00028: 28 0.216066 0.296873 2.00000000 :BAN00029: 29 0.222545 0.315601 2.00000000 :BAN00030: 30 0.231432 0.347550 1.95336594 :BAN00031: 31 0.286583 0.366015 1.89414514 :BAN00032: 32 0.286645 0.370051 1.86354719 :BAN00033: 33 0.322229 0.460016 0.17756477 :BAN00034: 34 0.322990 0.484487 0.11137695 :BAN00035: 35 0.403004 0.577913 0.00000000 :BAN00036: 36 0.403038 0.578049 0.00000000 :BAN00037: 37 0.614713 0.793134 0.00000000 :BAN00038: 38 0.626962 0.816265 0.00000000 :BAN00039: 39 0.691209 0.862972 0.00000000 Energy to separate low and high energystates: -0.05443 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84089 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43144 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153053 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3394 1.2493 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1505 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.486092 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851903 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629694 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619273 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129477 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520930776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9404326345 = 26.1208695184 sum_i Sigma_oo(i)*n(i)/2= 81.585664365 *n/2= 81.5375868594 :EORB -0.675769266074 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444997692 Ry :2S 001: 2S -59.371661082 Ry :2PP001: 2P* -51.073624940 Ry :2P 001: 2P -50.156223179 Ry :3S 001: 3S -6.039780311 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.620 0.000 0.000 550.620 :1S 002: 1S -860.281516272 Ry :2S 002: 2S -108.413576088 Ry :2PP002: 2P* -96.770172377 Ry :2P 002: 2P -94.082882267 Ry :3S 002: 3S -13.170347476 Ry :3PP002: 3P* -9.259296091 Ry :3P 002: 3P -8.890241161 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982955 0.000000 14883.112251 14889.095206 :RTO002: 2 39.161453 0.000000 34991.587489 35030.748941 :RTO003: 3 13.990123 0.000000 0.000000 13.990123 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514833 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522453 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511893 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7543568 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522971 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512242 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193003 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000544 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000336 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000242 :DIS : CHARGE DISTANCE ( 0.0000544 for atom 1 spin 1) 0.0000374 :BIG check (qbig,qrms,qtot) 0.181D-04 0.279D-04 0.374D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88469 DISTAN 0.0000317 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000363 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.414D+01 :INFO : Number of Memory Steps 8 Skipping 459 :INFO : Reduction 0.7763 Expected 0.7969 Next 0.4974 All 0.7604 :INFO : Bounds 0.972D-01 0.200D+00 0.201D+00 0.972D-01 :DIRM : MEMORY 8/8 RESCALE 4.144 RED 0.776 PRED 0.797 NEXT 0.497 :INFO : DMIXM and Projections 0.972D-01 0.497D+00 :DIRP : |BROYD|= 0.576D-03 |PRATT|= 0.528D-04 ANGLE= 21.2 DEGREES :DIRB : |BROYD|= 0.131D-02 |PRATT|= 0.182D-03 ANGLE= 16.4 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545174 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522776 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192721 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296395 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 150.790 0.000 0.000 -150.790 partial forces :FOR003: 3.ATOM 15.372 0.000 0.000 -15.372 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 -150.790 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.372 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 -150.790000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.372000000 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 = 0.34255E+00 :EFG001: EFG = 0.46697 *10**21 V / m**2 V20 TOT/SRF= 0.40440 -0.01026 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23348 0.00000 0.00000 -0.23348 0.00000 0.00000 0.00000 -0.23348 0.00000 0.00000 -0.23348 0.00000 0.00000 0.00000 0.46697 0.00000 0.00000 0.46697 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60293 *10**21 V / m**2 V20 TOT/SRF= -3.98625 0.00458 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30146 0.00000 0.00000 2.30146 0.00000 0.00000 0.00000 2.30146 0.00000 0.00000 2.30146 0.00000 0.00000 0.00000 -4.60293 0.00000 0.00000 -4.60293 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10768 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10768 0.00000 0.00000 -0.10768 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.398 0.000 0.000 -702.398 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.308 0.000 0.000 -15.308 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402842E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402842E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046204E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046204E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556915E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556915E-02 :DEN : DENSITY INTEGRALS = -5974.764857 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46601 v5,v5c,v5x -1.37068 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522411 -3.5522411 -3.5442609 -3.5442609 -3.5426557 :EIG00006: -3.5408460 -2.9732013 -2.9728337 -2.1773800 -2.1773275 :EIG00011: -2.1767885 -2.1766336 -2.1759184 -2.1759184 -2.1757866 :EIG00016: -2.1757866 -2.1748175 -2.1747800 -0.4962489 -0.3967210 :EIG00021: -0.0044110 0.0916353 0.1379375 0.1379375 0.1730390 :EIG00026: 0.2340757 0.2340757 0.2736655 0.2927497 0.3475673 :EIG00031: 0.3563211 0.3563211 0.3946177 0.4766782 0.5779224 :EIG00036: 0.5779224 0.6147258 0.7289716 0.7628443 0.8250520 :EIG00041: 0.8250520 0.8257833 0.9272166 1.0980672 1.1368485 :EIG00046: 1.1368485 1.1625371 1.2070690 1.2198529 1.2198529 :EIG00051: 1.3343327 1.3741192 1.5010612 1.5085677 1.5085677 :EIG00056: 1.6338649 1.6338649 1.6412369 1.7081427 1.7081427 :EIG00061: 1.7565427 1.7741890 1.8150128 1.9703948 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124255 0.178335 2.00000000 :BAN00025: 25 0.140307 0.206705 2.00000000 :BAN00026: 26 0.181380 0.244959 2.00000000 :BAN00027: 27 0.208323 0.250312 2.00000000 :BAN00028: 28 0.216078 0.296882 2.00000000 :BAN00029: 29 0.222560 0.315611 2.00000000 :BAN00030: 30 0.231448 0.347568 1.95337290 :BAN00031: 31 0.286594 0.366026 1.89410735 :BAN00032: 32 0.286657 0.370062 1.86354593 :BAN00033: 33 0.322237 0.460029 0.17759506 :BAN00034: 34 0.322998 0.484503 0.11137876 :BAN00035: 35 0.403016 0.577922 0.00000000 :BAN00036: 36 0.403051 0.578058 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691220 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153059 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3394 1.2493 1.2236 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.480916 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851912 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628742 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129472 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520634351 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9404326345 = 26.1208695184 sum_i Sigma_oo(i)*n(i)/2= 81.585664365 *n/2= 81.5375868594 :EORB -0.675769266074 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967495 Ry :2S 001: 2S -59.371642092 Ry :2PP001: 2P* -51.073604396 Ry :2P 001: 2P -50.156202770 Ry :3S 001: 3S -6.039769442 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.183 0.000 0.000 551.183 :1S 002: 1S -860.281561672 Ry :2S 002: 2S -108.413611684 Ry :2PP002: 2P* -96.770209831 Ry :2P 002: 2P -94.082919473 Ry :3S 002: 3S -13.170359827 Ry :3PP002: 3P* -9.259308222 Ry :3P 002: 3P -8.890252862 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982906 0.000000 14883.115510 14889.098416 :RTO002: 2 39.161604 0.000000 34991.579782 35030.741386 :RTO003: 3 13.990103 0.000000 0.000000 13.990103 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514591 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522514 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511989 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192698 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545174 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522776 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192721 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000279 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000233 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000056 :DIS : CHARGE DISTANCE ( 0.0000279 for atom 1 spin 1) 0.0000189 :BIG check (qbig,qrms,qtot) 0.929D-05 0.150D-04 0.189D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88511 DISTAN 0.0000153 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000155 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.400D+01 :INFO : Number of Memory Steps 8 Skipping 460 :INFO : Reduction 0.4558 Expected 0.4974 Next 0.7747 All 0.4316 :INFO : Bounds 0.200D+00 0.200D+00 0.129D+00 0.129D+00 :DIRM : MEMORY 8/8 RESCALE 4.003 RED 0.456 PRED 0.497 NEXT 0.775 :INFO : DMIXM and Projections 0.129D+00 0.775D+00 :DIRP : |BROYD|= 0.626D-04 |PRATT|= 0.327D-04 ANGLE= 39.5 DEGREES :DIRB : |BROYD|= 0.270D-03 |PRATT|= 0.104D-03 ANGLE= 22.0 DEGREES MSEC1 MIXING SCHEME WITH 0.129 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545411 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522698 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511908 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296400 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.215 0.000 0.000 -151.215 partial forces :FOR003: 3.ATOM 15.308 0.000 0.000 -15.308 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 -151.215 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.308 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 -151.215000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.308000000 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 = 0.34255E+00 :EFG001: EFG = 0.46561 *10**21 V / m**2 V20 TOT/SRF= 0.40323 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23281 0.00000 0.00000 -0.23281 0.00000 0.00000 0.00000 -0.23281 0.00000 0.00000 -0.23281 0.00000 0.00000 0.00000 0.46561 0.00000 0.00000 0.46561 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60238 *10**21 V / m**2 V20 TOT/SRF= -3.98578 0.00459 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30119 0.00000 0.00000 2.30119 0.00000 0.00000 0.00000 2.30119 0.00000 0.00000 2.30119 0.00000 0.00000 0.00000 -4.60238 0.00000 0.00000 -4.60238 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10767 *10**21 V / m**2 V20 TOT/SRF= -0.09325 -0.00532 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 0.05384 0.00000 0.00000 0.05384 0.00000 0.00000 0.00000 -0.10767 0.00000 0.00000 -0.10767 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.363 0.000 0.000 -702.363 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.314 0.000 0.000 -15.314 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402720E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402720E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046044E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4046044E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556978E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556978E-02 :DEN : DENSITY INTEGRALS = -5974.765412 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46601 v5,v5c,v5x -1.37069 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67547 v5,v5c,v5x 0.00287 0.67834 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522427 -3.5522427 -3.5442625 -3.5442625 -3.5426529 :EIG00006: -3.5408433 -2.9732015 -2.9728339 -2.1773731 -2.1773206 :EIG00011: -2.1767816 -2.1766267 -2.1759121 -2.1759121 -2.1757803 :EIG00016: -2.1757803 -2.1748114 -2.1747739 -0.4962472 -0.3967189 :EIG00021: -0.0044105 0.0916342 0.1379386 0.1379386 0.1730372 :EIG00026: 0.2340771 0.2340771 0.2736673 0.2927519 0.3475651 :EIG00031: 0.3563221 0.3563221 0.3946158 0.4766790 0.5779244 :EIG00036: 0.5779244 0.6147273 0.7289719 0.7628465 0.8250524 :EIG00041: 0.8250524 0.8257863 0.9272180 1.0980681 1.1368501 :EIG00046: 1.1368501 1.1625383 1.2070702 1.2198547 1.2198547 :EIG00051: 1.3343346 1.3741214 1.5010617 1.5085685 1.5085685 :EIG00056: 1.6338661 1.6338661 1.6412377 1.7081435 1.7081435 :EIG00061: 1.7565448 1.7741909 1.8150132 1.9703958 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124255 0.178337 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181380 0.244961 2.00000000 :BAN00027: 27 0.208323 0.250311 2.00000000 :BAN00028: 28 0.216079 0.296883 2.00000000 :BAN00029: 29 0.222560 0.315613 2.00000000 :BAN00030: 30 0.231448 0.347566 1.95336843 :BAN00031: 31 0.286594 0.366027 1.89412526 :BAN00032: 32 0.286657 0.370063 1.86354638 :BAN00033: 33 0.322238 0.460030 0.17758360 :BAN00034: 34 0.322998 0.484503 0.11137632 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578060 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626978 0.816280 0.00000000 :BAN00039: 39 0.691222 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153071 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3394 1.2493 1.2236 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.482187 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851905 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.628928 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619269 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129474 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520488327 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9404326345 = 26.1208695184 sum_i Sigma_oo(i)*n(i)/2= 81.585664365 *n/2= 81.5375868594 :EORB -0.675769266074 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444964182 Ry :2S 001: 2S -59.371639636 Ry :2PP001: 2P* -51.073601797 Ry :2P 001: 2P -50.156200185 Ry :3S 001: 3S -6.039769539 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.166 0.000 0.000 551.166 :1S 002: 1S -860.281548377 Ry :2S 002: 2S -108.413600001 Ry :2PP002: 2P* -96.770197833 Ry :2P 002: 2P -94.082907517 Ry :3S 002: 3S -13.170352963 Ry :3PP002: 3P* -9.259301412 Ry :3P 002: 3P -8.890246148 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982920 0.000000 14883.115374 14889.098293 :RTO002: 2 39.161560 0.000000 34991.579155 35030.740715 :RTO003: 3 13.990106 0.000000 0.000000 13.990106 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514524 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522631 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511917 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192685 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545411 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522698 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511908 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :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 = 0.0000144 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000039 :DIS : CHARGE DISTANCE ( 0.0000164 for atom 1 spin 1) 0.0000116 :BIG check (qbig,qrms,qtot) 0.547D-05 0.906D-05 0.116D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88512 DISTAN 0.0000123 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000094 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.379D+01 :INFO : Number of Memory Steps 8 Skipping 461 :INFO : Reduction 0.7135 Expected 0.7747 Next 0.3526 All 0.6281 :INFO : Bounds 0.200D+00 0.200D+00 0.284D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 3.791 RED 0.713 PRED 0.775 NEXT 0.353 :INFO : DMIXM and Projections 0.200D+00 0.353D+00 :DIRP : |BROYD|= 0.114D-03 |PRATT|= 0.387D-04 ANGLE= 14.0 DEGREES :DIRB : |BROYD|= 0.386D-03 |PRATT|= 0.100D-03 ANGLE= 19.8 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545518 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522636 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511922 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296403 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.197 0.000 0.000 -151.197 partial forces :FOR003: 3.ATOM 15.314 0.000 0.000 -15.314 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 -151.197 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.314 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 -151.197000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.314000000 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 = 0.34255E+00 :EFG001: EFG = 0.46239 *10**21 V / m**2 V20 TOT/SRF= 0.40044 -0.01028 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23119 0.00000 0.00000 -0.23119 0.00000 0.00000 0.00000 -0.23119 0.00000 0.00000 -0.23119 0.00000 0.00000 0.00000 0.46239 0.00000 0.00000 0.46239 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60070 *10**21 V / m**2 V20 TOT/SRF= -3.98433 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30035 0.00000 0.00000 2.30035 0.00000 0.00000 0.00000 2.30035 0.00000 0.00000 2.30035 0.00000 0.00000 0.00000 -4.60070 0.00000 0.00000 -4.60070 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10765 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10765 0.00000 0.00000 -0.10765 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.143 0.000 0.000 -702.143 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.334 0.000 0.000 -15.334 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402434E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402434E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045799E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045799E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556930E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556930E-02 :DEN : DENSITY INTEGRALS = -5974.766092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46601 v5,v5c,v5x -1.37069 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522436 -3.5522436 -3.5442634 -3.5442634 -3.5426494 :EIG00006: -3.5408398 -2.9732033 -2.9728356 -2.1773648 -2.1773123 :EIG00011: -2.1767733 -2.1766184 -2.1759050 -2.1759050 -2.1757732 :EIG00016: -2.1757732 -2.1748047 -2.1747672 -0.4962467 -0.3967180 :EIG00021: -0.0044120 0.0916327 0.1379395 0.1379395 0.1730358 :EIG00026: 0.2340780 0.2340780 0.2736687 0.2927543 0.3475633 :EIG00031: 0.3563227 0.3563227 0.3946147 0.4766771 0.5779256 :EIG00036: 0.5779256 0.6147274 0.7289718 0.7628476 0.8250509 :EIG00041: 0.8250509 0.8257881 0.9272178 1.0980665 1.1368503 :EIG00046: 1.1368503 1.1625372 1.2070683 1.2198550 1.2198550 :EIG00051: 1.3343349 1.3741223 1.5010609 1.5085675 1.5085675 :EIG00056: 1.6338654 1.6338654 1.6412380 1.7081430 1.7081430 :EIG00061: 1.7565451 1.7741917 1.8150119 1.9703943 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178338 2.00000000 :BAN00025: 25 0.140309 0.206705 2.00000000 :BAN00026: 26 0.181381 0.244962 2.00000000 :BAN00027: 27 0.208324 0.250311 2.00000000 :BAN00028: 28 0.216079 0.296885 2.00000000 :BAN00029: 29 0.222559 0.315614 2.00000000 :BAN00030: 30 0.231447 0.347564 1.95336600 :BAN00031: 31 0.286595 0.366027 1.89413772 :BAN00032: 32 0.286657 0.370064 1.86354490 :BAN00033: 33 0.322239 0.460030 0.17757518 :BAN00034: 34 0.322999 0.484502 0.11137620 :BAN00035: 35 0.403018 0.577926 0.00000000 :BAN00036: 36 0.403052 0.578061 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626977 0.816280 0.00000000 :BAN00039: 39 0.691222 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43145 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.153069 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2214 0.0303 2.1454 4.3357 0.0000 1.3394 1.2493 1.2236 2.4092 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4150 0.1352 6.1506 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.483520 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851902 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0595 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4576 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1250 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629321 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129477 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520333776 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.9404326345 = 26.1208695184 sum_i Sigma_oo(i)*n(i)/2= 81.585664365 *n/2= 81.5375868594 :EORB -0.675769266074 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444962065 Ry :2S 001: 2S -59.371636901 Ry :2PP001: 2P* -51.073599117 Ry :2P 001: 2P -50.156197502 Ry :3S 001: 3S -6.039768830 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.047 0.000 0.000 551.047 :1S 002: 1S -860.281529081 Ry :2S 002: 2S -108.413583679 Ry :2PP002: 2P* -96.770180936 Ry :2P 002: 2P -94.082890696 Ry :3S 002: 3S -13.170344849 Ry :3PP002: 3P* -9.259293386 Ry :3P 002: 3P -8.890238281 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.982929 0.000000 14883.114747 14889.097676 :RTO002: 2 39.161508 0.000000 34991.579426 35030.740935 :RTO003: 3 13.990116 0.000000 0.000000 13.990116 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7514600 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511887 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192701 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545518 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522636 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511922 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192684 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000039 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000039 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000015 :DIS : CHARGE DISTANCE ( 0.0000039 for atom 1 spin 1) 0.0000031 :BIG check (qbig,qrms,qtot) 0.130D-05 0.233D-05 0.310D-05 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88506 DISTAN 0.0000046 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000021 :REDuction and DMIX in Broyd: 1.1000 0.2000 :INFO : Dynamic rescale 0.343D+01 :INFO : Number of Memory Steps 8 Skipping 462 :INFO : Reduction 0.3104 Expected 0.3526 Next 0.5305 All 0.2486 :INFO : Bounds 0.400D+00 0.200D+00 0.188D+00 0.188D+00 :DIRM : MEMORY 8/8 RESCALE 3.431 RED 0.310 PRED 0.353 NEXT 0.531 :INFO : DMIXM and Projections 0.188D+00 0.531D+00 :DIRP : |BROYD|= 0.378D-04 |PRATT|= 0.124D-04 ANGLE= 21.5 DEGREES :DIRB : |BROYD|= 0.695D-04 |PRATT|= 0.232D-04 ANGLE= 44.4 DEGREES MSEC1 MIXING SCHEME WITH 0.188 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545654 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522596 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511889 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.296402 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.096 0.000 0.000 -151.096 partial forces :FOR003: 3.ATOM 15.334 0.000 0.000 -15.334 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 -151.096 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.334 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 -151.096000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.334000000 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 = 0.34255E+00 :EFG001: EFG = 0.46124 *10**21 V / m**2 V20 TOT/SRF= 0.39945 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23062 0.00000 0.00000 -0.23062 0.00000 0.00000 0.00000 -0.23062 0.00000 0.00000 -0.23062 0.00000 0.00000 0.00000 0.46124 0.00000 0.00000 0.46124 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60038 *10**21 V / m**2 V20 TOT/SRF= -3.98404 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30019 0.00000 0.00000 2.30019 0.00000 0.00000 0.00000 2.30019 0.00000 0.00000 2.30019 0.00000 0.00000 0.00000 -4.60038 0.00000 0.00000 -4.60038 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.065 0.000 0.000 -702.065 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.338 0.000 0.000 -15.338 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402278E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402278E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556856E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556856E-02 :DEN : DENSITY INTEGRALS = -5974.765804 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522466 -3.5522466 -3.5442663 -3.5442663 -3.5426516 :EIG00006: -3.5408420 -2.9732031 -2.9728355 -2.1773669 -2.1773143 :EIG00011: -2.1767753 -2.1766204 -2.1759071 -2.1759071 -2.1757753 :EIG00016: -2.1757753 -2.1748067 -2.1747692 -0.4962474 -0.3967190 :EIG00021: -0.0044122 0.0916318 0.1379379 0.1379379 0.1730338 :EIG00026: 0.2340767 0.2340767 0.2736669 0.2927522 0.3475608 :EIG00031: 0.3563211 0.3563211 0.3946120 0.4766763 0.5779239 :EIG00036: 0.5779239 0.6147269 0.7289708 0.7628467 0.8250509 :EIG00041: 0.8250509 0.8257869 0.9272176 1.0980667 1.1368502 :EIG00046: 1.1368502 1.1625365 1.2070675 1.2198543 1.2198543 :EIG00051: 1.3343340 1.3741215 1.5010610 1.5085673 1.5085673 :EIG00056: 1.6338653 1.6338653 1.6412379 1.7081426 1.7081426 :EIG00061: 1.7565444 1.7741911 1.8150112 1.9703945 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178337 2.00000000 :BAN00025: 25 0.140308 0.206703 2.00000000 :BAN00026: 26 0.181379 0.244960 2.00000000 :BAN00027: 27 0.208322 0.250309 2.00000000 :BAN00028: 28 0.216078 0.296883 2.00000000 :BAN00029: 29 0.222558 0.315612 2.00000000 :BAN00030: 30 0.231447 0.347562 1.95336476 :BAN00031: 31 0.286593 0.366026 1.89414213 :BAN00032: 32 0.286655 0.370062 1.86354536 :BAN00033: 33 0.322237 0.460028 0.17757347 :BAN00034: 34 0.322997 0.484501 0.11137429 :BAN00035: 35 0.403016 0.577924 0.00000000 :BAN00036: 36 0.403050 0.578060 0.00000000 :BAN00037: 37 0.614727 0.793149 0.00000000 :BAN00038: 38 0.626977 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474169 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852064 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629636 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519722034 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967184 Ry :2S 001: 2S -59.371641200 Ry :2PP001: 2P* -51.073603547 Ry :2P 001: 2P -50.156201921 Ry :3S 001: 3S -6.039771657 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.008 0.000 0.000 551.008 :1S 002: 1S -860.281531237 Ry :2S 002: 2S -108.413585796 Ry :2PP002: 2P* -96.770183058 Ry :2P 002: 2P -94.082892818 Ry :3S 002: 3S -13.170346960 Ry :3PP002: 3P* -9.259295492 Ry :3P 002: 3P -8.890240385 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983039 0.000000 14883.114454 14889.097494 :RTO002: 2 39.162661 0.000000 34991.579433 35030.742094 :RTO003: 3 13.990128 0.000000 0.000000 13.990128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517052 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519232 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513510 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193227 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545654 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522596 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511889 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192688 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002404 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001457 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000498 :DIS : CHARGE DISTANCE ( 0.0002404 for atom 1 spin 1) 0.0001453 :BIG check (qbig,qrms,qtot) 0.801D-04 0.117D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88504 DISTAN 0.0000391 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000437 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.337D+01 :INFO : Number of Memory Steps 8 Skipping 463 :INFO : Reduction 15.8021 Expected 0.5305 Next 0.0407 All 18.1236 :INFO : Bounds 0.942D-01 0.200D+00 0.246D+01 0.942D-01 :DIRM : MEMORY 8/8 RESCALE 3.367 RED 15.802 PRED 0.531 NEXT 0.041 :INFO : DMIXM and Projections 0.942D-01 0.407D-01 :DIRP : |BROYD|= 0.182D-04 |PRATT|= 0.514D-04 ANGLE= 93.2 DEGREES :DIRB : |BROYD|= 0.286D-04 |PRATT|= 0.209D-03 ANGLE= 90.1 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545627 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522602 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511902 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304363 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.057 0.000 0.000 -151.057 partial forces :FOR003: 3.ATOM 15.338 0.000 0.000 -15.338 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 -151.057 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.338 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 -151.057000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.338000000 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 = 0.34255E+00 :EFG001: EFG = 0.46175 *10**21 V / m**2 V20 TOT/SRF= 0.39988 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23087 0.00000 0.00000 -0.23087 0.00000 0.00000 0.00000 -0.23087 0.00000 0.00000 -0.23087 0.00000 0.00000 0.00000 0.46175 0.00000 0.00000 0.46175 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.60052 *10**21 V / m**2 V20 TOT/SRF= -3.98417 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30026 0.00000 0.00000 2.30026 0.00000 0.00000 0.00000 2.30026 0.00000 0.00000 2.30026 0.00000 0.00000 0.00000 -4.60052 0.00000 0.00000 -4.60052 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.104 0.000 0.000 -702.104 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.336 0.000 0.000 -15.336 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402347E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402347E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045737E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045737E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556894E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556894E-02 :DEN : DENSITY INTEGRALS = -5974.765972 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60350 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46601 v5,v5c,v5x -1.37069 -0.60350 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67835 -0.67548 v5,v5c,v5x 0.00287 0.67835 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522459 -3.5522459 -3.5442657 -3.5442657 -3.5426510 :EIG00006: -3.5408414 -2.9732031 -2.9728354 -2.1773652 -2.1773126 :EIG00011: -2.1767736 -2.1766187 -2.1759053 -2.1759053 -2.1757735 :EIG00016: -2.1757735 -2.1748050 -2.1747675 -0.4962469 -0.3967183 :EIG00021: -0.0044120 0.0916320 0.1379384 0.1379384 0.1730342 :EIG00026: 0.2340772 0.2340772 0.2736675 0.2927529 0.3475613 :EIG00031: 0.3563216 0.3563216 0.3946125 0.4766769 0.5779247 :EIG00036: 0.5779247 0.6147273 0.7289712 0.7628472 0.8250511 :EIG00041: 0.8250511 0.8257877 0.9272179 1.0980669 1.1368504 :EIG00046: 1.1368504 1.1625370 1.2070682 1.2198549 1.2198549 :EIG00051: 1.3343346 1.3741221 1.5010611 1.5085676 1.5085676 :EIG00056: 1.6338656 1.6338656 1.6412379 1.7081428 1.7081428 :EIG00061: 1.7565450 1.7741915 1.8150116 1.9703947 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178337 2.00000000 :BAN00025: 25 0.140309 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244961 2.00000000 :BAN00027: 27 0.208323 0.250309 2.00000000 :BAN00028: 28 0.216078 0.296884 2.00000000 :BAN00029: 29 0.222558 0.315613 2.00000000 :BAN00030: 30 0.231447 0.347562 1.95336460 :BAN00031: 31 0.286593 0.366026 1.89414248 :BAN00032: 32 0.286656 0.370063 1.86354557 :BAN00033: 33 0.322237 0.460029 0.17757294 :BAN00034: 34 0.322998 0.484501 0.11137440 :BAN00035: 35 0.403016 0.577925 0.00000000 :BAN00036: 36 0.403051 0.578061 0.00000000 :BAN00037: 37 0.614727 0.793150 0.00000000 :BAN00038: 38 0.626977 0.816280 0.00000000 :BAN00039: 39 0.691221 0.862987 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152731 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474147 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852063 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6079 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629652 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619323 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519665488 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444965084 Ry :2S 001: 2S -59.371639686 Ry :2PP001: 2P* -51.073601944 Ry :2P 001: 2P -50.156200326 Ry :3S 001: 3S -6.039770969 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.028 0.000 0.000 551.028 :1S 002: 1S -860.281528737 Ry :2S 002: 2S -108.413583482 Ry :2PP002: 2P* -96.770180708 Ry :2P 002: 2P -94.082890473 Ry :3S 002: 3S -13.170345177 Ry :3PP002: 3P* -9.259293717 Ry :3P 002: 3P -8.890238621 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983043 0.000000 14883.114591 14889.097634 :RTO002: 2 39.162640 0.000000 34991.579310 35030.741951 :RTO003: 3 13.990128 0.000000 0.000000 13.990128 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517073 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519234 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513494 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193231 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545627 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522602 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511902 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192682 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002399 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001434 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000506 :DIS : CHARGE DISTANCE ( 0.0002399 for atom 1 spin 1) 0.0001446 :BIG check (qbig,qrms,qtot) 0.800D-04 0.116D-03 0.145D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88505 DISTAN 0.0000390 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000436 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 464 :INFO : Reduction 0.9976 Expected 0.0407 Next 0.0087 All 0.9982 :INFO : Bounds 0.944D-01 0.200D+00 0.115D+02 0.944D-01 :DIRM : MEMORY 8/8 RESCALE 3.307 RED 0.998 PRED 0.041 NEXT 0.009 :INFO : DMIXM and Projections 0.944D-01 0.870D-02 :DIRP : |BROYD|= 0.342D-04 |PRATT|= 0.504D-04 ANGLE= 90.8 DEGREES :DIRB : |BROYD|= 0.530D-04 |PRATT|= 0.209D-03 ANGLE= 98.7 DEGREES MSEC1 MIXING SCHEME WITH 0.094 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545616 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522611 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511885 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192696 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304362 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.076 0.000 0.000 -151.076 partial forces :FOR003: 3.ATOM 15.336 0.000 0.000 -15.336 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -151.076 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.336 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -151.076000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.336000000 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 = 0.34255E+00 :EFG001: EFG = 0.46087 *10**21 V / m**2 V20 TOT/SRF= 0.39913 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23044 0.00000 0.00000 -0.23044 0.00000 0.00000 0.00000 -0.23044 0.00000 0.00000 -0.23044 0.00000 0.00000 0.00000 0.46087 0.00000 0.00000 0.46087 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60026 *10**21 V / m**2 V20 TOT/SRF= -3.98394 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30013 0.00000 0.00000 2.30013 0.00000 0.00000 0.00000 2.30013 0.00000 0.00000 2.30013 0.00000 0.00000 0.00000 -4.60026 0.00000 0.00000 -4.60026 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51500E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.036 0.000 0.000 -702.036 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.341 0.000 0.000 -15.341 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402228E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402228E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045654E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045654E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556832E-02 :DEN : DENSITY INTEGRALS = -5974.765685 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54206 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54206 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522459 -3.5522459 -3.5442656 -3.5442656 -3.5426511 :EIG00006: -3.5408414 -2.9732034 -2.9728358 -2.1773687 -2.1773162 :EIG00011: -2.1767771 -2.1766223 -2.1759089 -2.1759089 -2.1757771 :EIG00016: -2.1757771 -2.1748086 -2.1747711 -0.4962480 -0.3967198 :EIG00021: -0.0044126 0.0916321 0.1379379 0.1379379 0.1730345 :EIG00026: 0.2340764 0.2340764 0.2736670 0.2927525 0.3475616 :EIG00031: 0.3563212 0.3563212 0.3946127 0.4766756 0.5779235 :EIG00036: 0.5779235 0.6147263 0.7289708 0.7628464 0.8250505 :EIG00041: 0.8250505 0.8257863 0.9272172 1.0980660 1.1368498 :EIG00046: 1.1368498 1.1625359 1.2070666 1.2198537 1.2198537 :EIG00051: 1.3343333 1.3741208 1.5010606 1.5085668 1.5085668 :EIG00056: 1.6338648 1.6338648 1.6412378 1.7081423 1.7081423 :EIG00061: 1.7565438 1.7741906 1.8150108 1.9703938 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206703 2.00000000 :BAN00026: 26 0.181379 0.244960 2.00000000 :BAN00027: 27 0.208322 0.250309 2.00000000 :BAN00028: 28 0.216078 0.296884 2.00000000 :BAN00029: 29 0.222558 0.315612 2.00000000 :BAN00030: 30 0.231446 0.347562 1.95336586 :BAN00031: 31 0.286594 0.366026 1.89413874 :BAN00032: 32 0.286656 0.370062 1.86354457 :BAN00033: 33 0.322237 0.460028 0.17757542 :BAN00034: 34 0.322998 0.484500 0.11137541 :BAN00035: 35 0.403016 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578059 0.00000000 :BAN00037: 37 0.614726 0.793149 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84090 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152723 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474145 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852068 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629643 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619324 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519752456 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967877 Ry :2S 001: 2S -59.371641158 Ry :2PP001: 2P* -51.073603609 Ry :2P 001: 2P -50.156201973 Ry :3S 001: 3S -6.039770975 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.994 0.000 0.000 550.994 :1S 002: 1S -860.281534224 Ry :2S 002: 2S -108.413588524 Ry :2PP002: 2P* -96.770185838 Ry :2P 002: 2P -94.082895591 Ry :3S 002: 3S -13.170348860 Ry :3PP002: 3P* -9.259297382 Ry :3P 002: 3P -8.890242259 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983034 0.000000 14883.114352 14889.097386 :RTO002: 2 39.162679 0.000000 34991.579676 35030.742355 :RTO003: 3 13.990129 0.000000 0.000000 13.990129 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517115 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519151 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513549 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545616 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522611 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511885 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192696 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002462 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001492 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000502 :DIS : CHARGE DISTANCE ( 0.0002462 for atom 1 spin 1) 0.0001485 :BIG check (qbig,qrms,qtot) 0.821D-04 0.119D-03 0.149D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000398 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000450 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 465 :INFO : Reduction 1.0264 Expected 0.0087 Next 0.0269 All 1.0309 :INFO : Bounds 0.916D-01 0.200D+00 0.372D+01 0.916D-01 :DIRM : MEMORY 8/8 RESCALE 3.331 RED 1.026 PRED 0.009 NEXT 0.027 :INFO : DMIXM and Projections 0.916D-01 0.269D-01 :DIRP : |BROYD|= 0.108D-04 |PRATT|= 0.503D-04 ANGLE= 117.0 DEGREES :DIRB : |BROYD|= 0.330D-04 |PRATT|= 0.209D-03 ANGLE= 107.8 DEGREES MSEC1 MIXING SCHEME WITH 0.092 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545527 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511900 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304361 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.042 0.000 0.000 -151.042 partial forces :FOR003: 3.ATOM 15.341 0.000 0.000 -15.341 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 -151.042 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.341 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 -151.042000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.341000000 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 = 0.34255E+00 :EFG001: EFG = 0.46080 *10**21 V / m**2 V20 TOT/SRF= 0.39907 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 0.46080 0.00000 0.00000 0.46080 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60019 *10**21 V / m**2 V20 TOT/SRF= -3.98388 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30009 0.00000 0.00000 2.30009 0.00000 0.00000 0.00000 2.30009 0.00000 0.00000 2.30009 0.00000 0.00000 0.00000 -4.60019 0.00000 0.00000 -4.60019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.034 0.000 0.000 -702.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402233E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402233E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045685E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045685E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556830E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556830E-02 :DEN : DENSITY INTEGRALS = -5974.765728 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522448 -3.5522448 -3.5442645 -3.5442645 -3.5426499 :EIG00006: -3.5408403 -2.9732037 -2.9728361 -2.1773686 -2.1773161 :EIG00011: -2.1767771 -2.1766222 -2.1759089 -2.1759089 -2.1757771 :EIG00016: -2.1757771 -2.1748086 -2.1747711 -0.4962482 -0.3967200 :EIG00021: -0.0044129 0.0916323 0.1379384 0.1379384 0.1730352 :EIG00026: 0.2340767 0.2340767 0.2736676 0.2927533 0.3475625 :EIG00031: 0.3563217 0.3563217 0.3946136 0.4766752 0.5779237 :EIG00036: 0.5779237 0.6147260 0.7289710 0.7628463 0.8250501 :EIG00041: 0.8250501 0.8257862 0.9272168 1.0980654 1.1368494 :EIG00046: 1.1368494 1.1625356 1.2070662 1.2198534 1.2198534 :EIG00051: 1.3343331 1.3741206 1.5010602 1.5085664 1.5085664 :EIG00056: 1.6338643 1.6338643 1.6412376 1.7081421 1.7081421 :EIG00061: 1.7565435 1.7741905 1.8150105 1.9703932 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244960 2.00000000 :BAN00027: 27 0.208322 0.250310 2.00000000 :BAN00028: 28 0.216079 0.296885 2.00000000 :BAN00029: 29 0.222558 0.315613 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336669 :BAN00031: 31 0.286594 0.366026 1.89413628 :BAN00032: 32 0.286657 0.370063 1.86354400 :BAN00033: 33 0.322238 0.460028 0.17757642 :BAN00034: 34 0.322999 0.484500 0.11137661 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578060 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474177 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629680 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519731549 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967157 Ry :2S 001: 2S -59.371640084 Ry :2PP001: 2P* -51.073602580 Ry :2P 001: 2P -50.156200941 Ry :3S 001: 3S -6.039769804 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.993 0.000 0.000 550.993 :1S 002: 1S -860.281534231 Ry :2S 002: 2S -108.413588564 Ry :2PP002: 2P* -96.770185874 Ry :2P 002: 2P -94.082895628 Ry :3S 002: 3S -13.170348834 Ry :3PP002: 3P* -9.259297358 Ry :3P 002: 3P -8.890242234 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983032 0.000000 14883.114336 14889.097369 :RTO002: 2 39.162673 0.000000 34991.579919 35030.742592 :RTO003: 3 13.990130 0.000000 0.000000 13.990130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517202 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519071 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513570 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545527 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511900 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002523 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000511 :DIS : CHARGE DISTANCE ( 0.0002523 for atom 1 spin 1) 0.0001511 :BIG check (qbig,qrms,qtot) 0.841D-04 0.122D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000404 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000462 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.332D+01 :INFO : Number of Memory Steps 8 Skipping 466 :INFO : Reduction 1.0214 Expected 0.0269 Next 0.0263 All 1.0272 :INFO : Bounds 0.891D-01 0.200D+00 0.380D+01 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 3.316 RED 1.021 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.891D-01 0.263D-01 :DIRP : |BROYD|= 0.116D-05 |PRATT|= 0.495D-04 ANGLE= 88.3 DEGREES :DIRB : |BROYD|= 0.261D-05 |PRATT|= 0.209D-03 ANGLE= 82.3 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545522 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511901 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192702 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.041 0.000 0.000 -151.041 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.041 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34255E+00 :EFG001: EFG = 0.46081 *10**21 V / m**2 V20 TOT/SRF= 0.39907 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 0.46081 0.00000 0.00000 0.46081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60017 *10**21 V / m**2 V20 TOT/SRF= -3.98386 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30008 0.00000 0.00000 2.30008 0.00000 0.00000 0.00000 2.30008 0.00000 0.00000 2.30008 0.00000 0.00000 0.00000 -4.60017 0.00000 0.00000 -4.60017 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.032 0.000 0.000 -702.032 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556829E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556829E-02 :DEN : DENSITY INTEGRALS = -5974.765727 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522448 -3.5522448 -3.5442646 -3.5442646 -3.5426500 :EIG00006: -3.5408403 -2.9732037 -2.9728360 -2.1773686 -2.1773160 :EIG00011: -2.1767770 -2.1766221 -2.1759089 -2.1759089 -2.1757771 :EIG00016: -2.1757771 -2.1748086 -2.1747711 -0.4962482 -0.3967200 :EIG00021: -0.0044130 0.0916322 0.1379384 0.1379384 0.1730351 :EIG00026: 0.2340766 0.2340766 0.2736675 0.2927533 0.3475624 :EIG00031: 0.3563217 0.3563217 0.3946136 0.4766752 0.5779237 :EIG00036: 0.5779237 0.6147259 0.7289709 0.7628463 0.8250500 :EIG00041: 0.8250500 0.8257862 0.9272168 1.0980654 1.1368494 :EIG00046: 1.1368494 1.1625356 1.2070662 1.2198534 1.2198534 :EIG00051: 1.3343331 1.3741206 1.5010602 1.5085663 1.5085663 :EIG00056: 1.6338643 1.6338643 1.6412376 1.7081421 1.7081421 :EIG00061: 1.7565436 1.7741905 1.8150105 1.9703932 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244960 2.00000000 :BAN00027: 27 0.208322 0.250310 2.00000000 :BAN00028: 28 0.216079 0.296884 2.00000000 :BAN00029: 29 0.222558 0.315613 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336665 :BAN00031: 31 0.286594 0.366026 1.89413643 :BAN00032: 32 0.286657 0.370063 1.86354405 :BAN00033: 33 0.322238 0.460028 0.17757629 :BAN00034: 34 0.322999 0.484500 0.11137657 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578060 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474172 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629686 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519732478 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967171 Ry :2S 001: 2S -59.371640106 Ry :2PP001: 2P* -51.073602600 Ry :2P 001: 2P -50.156200961 Ry :3S 001: 3S -6.039769860 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.992 0.000 0.000 550.992 :1S 002: 1S -860.281534224 Ry :2S 002: 2S -108.413588555 Ry :2PP002: 2P* -96.770185866 Ry :2P 002: 2P -94.082895619 Ry :3S 002: 3S -13.170348798 Ry :3PP002: 3P* -9.259297321 Ry :3P 002: 3P -8.890242197 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983033 0.000000 14883.114341 14889.097374 :RTO002: 2 39.162672 0.000000 34991.579941 35030.742613 :RTO003: 3 13.990130 0.000000 0.000000 13.990130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517199 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519076 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513568 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193252 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545522 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511901 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192702 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002520 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001494 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000510 :DIS : CHARGE DISTANCE ( 0.0002520 for atom 1 spin 1) 0.0001508 :BIG check (qbig,qrms,qtot) 0.840D-04 0.121D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000404 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000462 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 467 :INFO : Reduction 0.9988 Expected 0.0263 Next 0.0266 All 0.9986 :INFO : Bounds 0.893D-01 0.200D+00 0.376D+01 0.893D-01 :DIRM : MEMORY 8/8 RESCALE 3.309 RED 0.999 PRED 0.026 NEXT 0.027 :INFO : DMIXM and Projections 0.893D-01 0.266D-01 :DIRP : |BROYD|= 0.166D-05 |PRATT|= 0.494D-04 ANGLE= 70.1 DEGREES :DIRB : |BROYD|= 0.343D-05 |PRATT|= 0.209D-03 ANGLE= 83.9 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545532 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192701 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.040 0.000 0.000 -151.040 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.040 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.040000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34255E+00 :EFG001: EFG = 0.46081 *10**21 V / m**2 V20 TOT/SRF= 0.39907 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 -0.23040 0.00000 0.00000 -0.23040 0.00000 0.00000 0.00000 0.46081 0.00000 0.00000 0.46081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60019 *10**21 V / m**2 V20 TOT/SRF= -3.98388 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30010 0.00000 0.00000 2.30010 0.00000 0.00000 0.00000 2.30010 0.00000 0.00000 2.30010 0.00000 0.00000 0.00000 -4.60019 0.00000 0.00000 -4.60019 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.034 0.000 0.000 -702.034 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402236E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402236E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556832E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556832E-02 :DEN : DENSITY INTEGRALS = -5974.765731 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522448 -3.5522448 -3.5442646 -3.5442646 -3.5426499 :EIG00006: -3.5408402 -2.9732036 -2.9728360 -2.1773686 -2.1773161 :EIG00011: -2.1767770 -2.1766221 -2.1759089 -2.1759089 -2.1757771 :EIG00016: -2.1757771 -2.1748086 -2.1747711 -0.4962481 -0.3967199 :EIG00021: -0.0044129 0.0916322 0.1379384 0.1379384 0.1730351 :EIG00026: 0.2340767 0.2340767 0.2736676 0.2927534 0.3475624 :EIG00031: 0.3563217 0.3563217 0.3946136 0.4766753 0.5779238 :EIG00036: 0.5779238 0.6147260 0.7289710 0.7628464 0.8250501 :EIG00041: 0.8250501 0.8257863 0.9272169 1.0980654 1.1368494 :EIG00046: 1.1368494 1.1625357 1.2070663 1.2198535 1.2198535 :EIG00051: 1.3343331 1.3741206 1.5010602 1.5085664 1.5085664 :EIG00056: 1.6338644 1.6338644 1.6412376 1.7081421 1.7081421 :EIG00061: 1.7565436 1.7741906 1.8150106 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244960 2.00000000 :BAN00027: 27 0.208322 0.250310 2.00000000 :BAN00028: 28 0.216079 0.296885 2.00000000 :BAN00029: 29 0.222558 0.315613 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336653 :BAN00031: 31 0.286594 0.366026 1.89413690 :BAN00032: 32 0.286657 0.370063 1.86354407 :BAN00033: 33 0.322238 0.460028 0.17757599 :BAN00034: 34 0.322999 0.484500 0.11137650 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578060 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152717 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474212 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852070 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629682 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000003 :SUM : SUM OF EIGENVALUES = -94.519729440 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967031 Ry :2S 001: 2S -59.371640007 Ry :2PP001: 2P* -51.073602495 Ry :2P 001: 2P -50.156200856 Ry :3S 001: 3S -6.039769828 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.993 0.000 0.000 550.993 :1S 002: 1S -860.281534261 Ry :2S 002: 2S -108.413588575 Ry :2PP002: 2P* -96.770185889 Ry :2P 002: 2P -94.082895643 Ry :3S 002: 3S -13.170348794 Ry :3PP002: 3P* -9.259297318 Ry :3P 002: 3P -8.890242193 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983033 0.000000 14883.114349 14889.097382 :RTO002: 2 39.162673 0.000000 34991.579901 35030.742574 :RTO003: 3 13.990130 0.000000 0.000000 13.990130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517201 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519090 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513569 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193253 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00002 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545532 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522634 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192701 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002510 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001497 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000511 :DIS : CHARGE DISTANCE ( 0.0002510 for atom 1 spin 1) 0.0001506 :BIG check (qbig,qrms,qtot) 0.837D-04 0.121D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000402 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000460 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.331D+01 :INFO : Number of Memory Steps 8 Skipping 468 :INFO : Reduction 0.9961 Expected 0.0266 Next 0.0262 All 0.9964 :INFO : Bounds 0.896D-01 0.200D+00 0.382D+01 0.896D-01 :DIRM : MEMORY 8/8 RESCALE 3.309 RED 0.996 PRED 0.027 NEXT 0.026 :INFO : DMIXM and Projections 0.896D-01 0.262D-01 :DIRP : |BROYD|= 0.157D-05 |PRATT|= 0.494D-04 ANGLE= 106.6 DEGREES :DIRB : |BROYD|= 0.361D-05 |PRATT|= 0.209D-03 ANGLE= 107.8 DEGREES MSEC1 MIXING SCHEME WITH 0.090 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545533 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511899 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192700 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304358 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.041 0.000 0.000 -151.041 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.041 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.041000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34255E+00 :EFG001: EFG = 0.46084 *10**21 V / m**2 V20 TOT/SRF= 0.39910 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23042 0.00000 0.00000 -0.23042 0.00000 0.00000 0.00000 -0.23042 0.00000 0.00000 -0.23042 0.00000 0.00000 0.00000 0.46084 0.00000 0.00000 0.46084 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60020 *10**21 V / m**2 V20 TOT/SRF= -3.98389 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30010 0.00000 0.00000 2.30010 0.00000 0.00000 0.00000 2.30010 0.00000 0.00000 2.30010 0.00000 0.00000 0.00000 -4.60020 0.00000 0.00000 -4.60020 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.038 0.000 0.000 -702.038 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402237E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402237E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045689E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045689E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556836E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556836E-02 :DEN : DENSITY INTEGRALS = -5974.765735 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522447 -3.5522447 -3.5442644 -3.5442644 -3.5426497 :EIG00006: -3.5408401 -2.9732037 -2.9728361 -2.1773686 -2.1773161 :EIG00011: -2.1767770 -2.1766222 -2.1759089 -2.1759089 -2.1757771 :EIG00016: -2.1757771 -2.1748086 -2.1747711 -0.4962481 -0.3967199 :EIG00021: -0.0044129 0.0916324 0.1379385 0.1379385 0.1730352 :EIG00026: 0.2340768 0.2340768 0.2736677 0.2927535 0.3475626 :EIG00031: 0.3563219 0.3563219 0.3946137 0.4766753 0.5779239 :EIG00036: 0.5779239 0.6147260 0.7289711 0.7628464 0.8250501 :EIG00041: 0.8250501 0.8257863 0.9272169 1.0980654 1.1368494 :EIG00046: 1.1368494 1.1625357 1.2070663 1.2198535 1.2198535 :EIG00051: 1.3343332 1.3741207 1.5010603 1.5085664 1.5085664 :EIG00056: 1.6338644 1.6338644 1.6412377 1.7081422 1.7081422 :EIG00061: 1.7565437 1.7741906 1.8150106 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244960 2.00000000 :BAN00027: 27 0.208322 0.250310 2.00000000 :BAN00028: 28 0.216079 0.296885 2.00000000 :BAN00029: 29 0.222559 0.315613 2.00000000 :BAN00030: 30 0.231446 0.347563 1.95336661 :BAN00031: 31 0.286594 0.366026 1.89413662 :BAN00032: 32 0.286657 0.370063 1.86354397 :BAN00033: 33 0.322238 0.460028 0.17757618 :BAN00034: 34 0.322999 0.484500 0.11137661 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578060 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152715 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474209 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629680 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619325 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519726258 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444966987 Ry :2S 001: 2S -59.371639946 Ry :2PP001: 2P* -51.073602437 Ry :2P 001: 2P -50.156200798 Ry :3S 001: 3S -6.039769679 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.995 0.000 0.000 550.995 :1S 002: 1S -860.281534375 Ry :2S 002: 2S -108.413588660 Ry :2PP002: 2P* -96.770185980 Ry :2P 002: 2P -94.082895733 Ry :3S 002: 3S -13.170348806 Ry :3PP002: 3P* -9.259297329 Ry :3P 002: 3P -8.890242203 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983032 0.000000 14883.114353 14889.097385 :RTO002: 2 39.162672 0.000000 34991.579890 35030.742562 :RTO003: 3 13.990130 0.000000 0.000000 13.990130 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517204 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519069 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513571 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193254 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545533 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511899 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192700 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002524 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000513 :DIS : CHARGE DISTANCE ( 0.0002524 for atom 1 spin 1) 0.0001512 :BIG check (qbig,qrms,qtot) 0.841D-04 0.122D-03 0.151D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88501 DISTAN 0.0000404 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000463 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.333D+01 :INFO : Number of Memory Steps 8 Skipping 469 :INFO : Reduction 1.0053 Expected 0.0262 Next 0.0256 All 1.0057 :INFO : Bounds 0.891D-01 0.200D+00 0.391D+01 0.891D-01 :DIRM : MEMORY 8/8 RESCALE 3.328 RED 1.005 PRED 0.026 NEXT 0.026 :INFO : DMIXM and Projections 0.891D-01 0.256D-01 :DIRP : |BROYD|= 0.336D-05 |PRATT|= 0.496D-04 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.680D-05 |PRATT|= 0.209D-03 ANGLE= 99.7 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545547 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511895 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192697 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.043 0.000 0.000 -151.043 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.043 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34255E+00 :EFG001: EFG = 0.46093 *10**21 V / m**2 V20 TOT/SRF= 0.39917 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23046 0.00000 0.00000 -0.23046 0.00000 0.00000 0.00000 -0.23046 0.00000 0.00000 -0.23046 0.00000 0.00000 0.00000 0.46093 0.00000 0.00000 0.46093 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60023 *10**21 V / m**2 V20 TOT/SRF= -3.98392 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30011 0.00000 0.00000 2.30011 0.00000 0.00000 0.00000 2.30011 0.00000 0.00000 2.30011 0.00000 0.00000 0.00000 -4.60023 0.00000 0.00000 -4.60023 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.040 0.000 0.000 -702.040 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402241E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402241E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045690E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045690E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556841E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556841E-02 :DEN : DENSITY INTEGRALS = -5974.765733 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522445 -3.5522445 -3.5442642 -3.5442642 -3.5426496 :EIG00006: -3.5408400 -2.9732038 -2.9728362 -2.1773687 -2.1773162 :EIG00011: -2.1767771 -2.1766222 -2.1759090 -2.1759090 -2.1757772 :EIG00016: -2.1757772 -2.1748087 -2.1747712 -0.4962479 -0.3967198 :EIG00021: -0.0044127 0.0916326 0.1379387 0.1379387 0.1730355 :EIG00026: 0.2340769 0.2340769 0.2736679 0.2927537 0.3475628 :EIG00031: 0.3563220 0.3563220 0.3946139 0.4766754 0.5779239 :EIG00036: 0.5779239 0.6147262 0.7289713 0.7628465 0.8250502 :EIG00041: 0.8250502 0.8257864 0.9272170 1.0980654 1.1368496 :EIG00046: 1.1368496 1.1625357 1.2070664 1.2198536 1.2198536 :EIG00051: 1.3343332 1.3741208 1.5010604 1.5085665 1.5085665 :EIG00056: 1.6338645 1.6338645 1.6412380 1.7081424 1.7081424 :EIG00061: 1.7565437 1.7741908 1.8150107 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244961 2.00000000 :BAN00027: 27 0.208323 0.250310 2.00000000 :BAN00028: 28 0.216079 0.296885 2.00000000 :BAN00029: 29 0.222559 0.315613 2.00000000 :BAN00030: 30 0.231446 0.347564 1.95336675 :BAN00031: 31 0.286595 0.366027 1.89413606 :BAN00032: 32 0.286657 0.370063 1.86354380 :BAN00033: 33 0.322239 0.460029 0.17757668 :BAN00034: 34 0.322999 0.484500 0.11137671 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403051 0.578060 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152714 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474180 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852071 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619310.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629672 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519721245 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967028 Ry :2S 001: 2S -59.371640008 Ry :2PP001: 2P* -51.073602500 Ry :2P 001: 2P -50.156200861 Ry :3S 001: 3S -6.039769538 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.997 0.000 0.000 550.997 :1S 002: 1S -860.281534630 Ry :2S 002: 2S -108.413588859 Ry :2PP002: 2P* -96.770186189 Ry :2P 002: 2P -94.082895940 Ry :3S 002: 3S -13.170348892 Ry :3PP002: 3P* -9.259297414 Ry :3P 002: 3P -8.890242286 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983030 0.000000 14883.114363 14889.097393 :RTO002: 2 39.162674 0.000000 34991.579839 35030.742512 :RTO003: 3 13.990131 0.000000 0.000000 13.990131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517209 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519060 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513575 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193256 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545547 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522635 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511895 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192697 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002532 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001505 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000518 :DIS : CHARGE DISTANCE ( 0.0002532 for atom 1 spin 1) 0.0001518 :BIG check (qbig,qrms,qtot) 0.844D-04 0.122D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000405 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000464 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.341D+01 :INFO : Number of Memory Steps 8 Skipping 470 :INFO : Reduction 1.0027 Expected 0.0256 Next 0.0272 All 1.0027 :INFO : Bounds 0.889D-01 0.200D+00 0.368D+01 0.889D-01 :DIRM : MEMORY 8/8 RESCALE 3.406 RED 1.003 PRED 0.026 NEXT 0.027 :INFO : DMIXM and Projections 0.889D-01 0.272D-01 :DIRP : |BROYD|= 0.502D-05 |PRATT|= 0.508D-04 ANGLE= 108.3 DEGREES :DIRB : |BROYD|= 0.122D-04 |PRATT|= 0.209D-03 ANGLE= 104.5 DEGREES MSEC1 MIXING SCHEME WITH 0.089 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545555 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511890 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192695 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.043 0.000 0.000 -151.043 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.043 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.043000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34255E+00 :EFG001: EFG = 0.46110 *10**21 V / m**2 V20 TOT/SRF= 0.39933 -0.01027 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.23055 0.00000 0.00000 -0.23055 0.00000 0.00000 0.00000 -0.23055 0.00000 0.00000 -0.23055 0.00000 0.00000 0.00000 0.46110 0.00000 0.00000 0.46110 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14771E+00 :EFG002: EFG = -4.60032 *10**21 V / m**2 V20 TOT/SRF= -3.98400 0.00460 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.30016 0.00000 0.00000 2.30016 0.00000 0.00000 0.00000 2.30016 0.00000 0.00000 2.30016 0.00000 0.00000 0.00000 -4.60032 0.00000 0.00000 -4.60032 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51499E+00 :EFG003: EFG = -0.10764 *10**21 V / m**2 V20 TOT/SRF= -0.09322 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 0.05382 0.00000 0.00000 0.05382 0.00000 0.00000 0.00000 -0.10764 0.00000 0.00000 -0.10764 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.049 0.000 0.000 -702.049 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.342 0.000 0.000 -15.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402252E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402252E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045688E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045688E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556846E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556846E-02 :DEN : DENSITY INTEGRALS = -5974.765710 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54205 -0.60349 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07604 0.54205 -0.46602 v5,v5c,v5x -1.37069 -0.60349 -0.76719 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00287 0.67834 -0.67548 v5,v5c,v5x 0.00287 0.67834 -0.67548 ------- LiFeAs.scf1 -------- ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522442 -3.5522442 -3.5442639 -3.5442639 -3.5426497 :EIG00006: -3.5408400 -2.9732039 -2.9728362 -2.1773691 -2.1773166 :EIG00011: -2.1767776 -2.1766227 -2.1759093 -2.1759093 -2.1757775 :EIG00016: -2.1757775 -2.1748090 -2.1747715 -0.4962479 -0.3967198 :EIG00021: -0.0044125 0.0916330 0.1379389 0.1379389 0.1730360 :EIG00026: 0.2340770 0.2340770 0.2736679 0.2927537 0.3475632 :EIG00031: 0.3563222 0.3563222 0.3946143 0.4766755 0.5779239 :EIG00036: 0.5779239 0.6147262 0.7289715 0.7628465 0.8250504 :EIG00041: 0.8250504 0.8257864 0.9272170 1.0980654 1.1368496 :EIG00046: 1.1368496 1.1625358 1.2070665 1.2198536 1.2198536 :EIG00051: 1.3343332 1.3741208 1.5010606 1.5085666 1.5085666 :EIG00056: 1.6338646 1.6338646 1.6412382 1.7081425 1.7081425 :EIG00061: 1.7565437 1.7741908 1.8150109 1.9703933 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124254 0.178336 2.00000000 :BAN00025: 25 0.140308 0.206704 2.00000000 :BAN00026: 26 0.181380 0.244961 2.00000000 :BAN00027: 27 0.208323 0.250311 2.00000000 :BAN00028: 28 0.216079 0.296885 2.00000000 :BAN00029: 29 0.222559 0.315613 2.00000000 :BAN00030: 30 0.231447 0.347564 1.95336713 :BAN00031: 31 0.286595 0.366027 1.89413450 :BAN00032: 32 0.286657 0.370063 1.86354362 :BAN00033: 33 0.322239 0.460029 0.17757782 :BAN00034: 34 0.322999 0.484500 0.11137693 :BAN00035: 35 0.403017 0.577924 0.00000000 :BAN00036: 36 0.403052 0.578060 0.00000000 :BAN00037: 37 0.614726 0.793148 0.00000000 :BAN00038: 38 0.626976 0.816279 0.00000000 :BAN00039: 39 0.691221 0.862986 0.00000000 Energy to separate low and high energystates: -0.05441 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84091 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43151 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152712 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2210 0.0303 2.1455 4.3358 0.0000 1.3393 1.2490 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5060 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3196 0.0973 0.4151 0.1352 6.1502 0.2690 0.0243 0.1891 :VZZ001: EFG INSIDE SPHERE 1 = 0.474078 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.852072 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619410.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5261 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6080 0.1385 0.0581 0.2459 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.629644 UP TO R = 2.14000 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.619326 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1899 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1612 0.0646 0.1872 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129416 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.519722731 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444967061 Ry :2S 001: 2S -59.371640059 Ry :2PP001: 2P* -51.073602553 Ry :2P 001: 2P -50.156200914 Ry :3S 001: 3S -6.039769362 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 551.003 0.000 0.000 551.003 :1S 002: 1S -860.281535460 Ry :2S 002: 2S -108.413589567 Ry :2PP002: 2P* -96.770186920 Ry :2P 002: 2P -94.082896668 Ry :3S 002: 3S -13.170349311 Ry :3PP002: 3P* -9.259297830 Ry :3P 002: 3P -8.890242696 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983027 0.000000 14883.114382 14889.097409 :RTO002: 2 39.162678 0.000000 34991.579786 35030.742465 :RTO003: 3 13.990131 0.000000 0.000000 13.990131 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7517216 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1519045 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8513583 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6193259 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7545555 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522637 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8511890 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192695 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0001516 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000522 :DIS : CHARGE DISTANCE ( 0.0002545 for atom 1 spin 1) 0.0001528 :BIG check (qbig,qrms,qtot) 0.848D-04 0.123D-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 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88502 DISTAN 0.0000408 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000466 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.368D+01 :INFO : Number of Memory Steps 8 Skipping 471 :INFO : Reduction 1.0061 Expected 0.0272 Next 0.2477 All 1.0057 :INFO : Bounds 0.884D-01 0.200D+00 0.404D+00 0.884D-01 :DIRM : MEMORY 8/8 RESCALE 3.677 RED 1.006 PRED 0.027 NEXT 0.248 :INFO : DMIXM and Projections 0.884D-01 0.248D+00 :DIRP : |BROYD|= 0.261D-03 |PRATT|= 0.549D-04 ANGLE= 53.6 DEGREES :DIRB : |BROYD|= 0.808D-03 |PRATT|= 0.210D-03 ANGLE= 67.1 DEGREES MSEC1 MIXING SCHEME WITH 0.088 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7544961 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522329 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512275 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192916 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304359 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.046 0.000 0.000 -151.046 partial forces :FOR003: 3.ATOM 15.342 0.000 0.000 -15.342 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 -151.046 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.342 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 -151.046000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.342000000 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 = 0.34249E+00 :EFG001: EFG = 0.45550 *10**21 V / m**2 V20 TOT/SRF= 0.39448 -0.01036 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.22775 0.00000 0.00000 -0.22775 0.00000 0.00000 0.00000 -0.22775 0.00000 0.00000 -0.22775 0.00000 0.00000 0.00000 0.45550 0.00000 0.00000 0.45550 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.14772E+00 :EFG002: EFG = -4.59998 *10**21 V / m**2 V20 TOT/SRF= -3.98370 0.00464 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 2.29999 0.00000 0.00000 2.29999 0.00000 0.00000 0.00000 -4.59998 0.00000 0.00000 -4.59998 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51502E+00 :EFG003: EFG = -0.10753 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00524 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10753 0.00000 0.00000 -0.10753 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 702.225 0.000 0.000 -702.225 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.254 0.000 0.000 -15.254 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402163E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402163E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045695E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045695E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556613E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556613E-02 :DEN : DENSITY INTEGRALS = -5974.765911 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54210 -0.60357 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54210 -0.46602 v5,v5c,v5x -1.37075 -0.60357 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67833 -0.67547 v5,v5c,v5x 0.00286 0.67833 -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)= -3.5500 E(BOTTOM)= -3.585 E(TOP)= -3.515 LOCAL ORBITAL :E2_0001: E( 2)= 0.2500 E(BOTTOM)= 0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1850 E(BOTTOM)= -2.240 E(TOP)= -2.130 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9725 E(BOTTOM)= -2.985 E(TOP)= -2.960 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.5522836 -3.5522836 -3.5443032 -3.5443032 -3.5426718 :EIG00006: -3.5408621 -2.9731827 -2.9728150 -2.1773509 -2.1772984 :EIG00011: -2.1767595 -2.1766046 -2.1758928 -2.1758928 -2.1757610 :EIG00016: -2.1757610 -2.1747930 -2.1747555 -0.4962602 -0.3967226 :EIG00021: -0.0044230 0.0915927 0.1379124 0.1379124 0.1729854 :EIG00026: 0.2340590 0.2340590 0.2736521 0.2927290 0.3475166 :EIG00031: 0.3562978 0.3562978 0.3945697 0.4766748 0.5779215 :EIG00036: 0.5779215 0.6147202 0.7289453 0.7628428 0.8250451 :EIG00041: 0.8250451 0.8257848 0.9272164 1.0980817 1.1368447 :EIG00046: 1.1368447 1.1625410 1.2070715 1.2198550 1.2198550 :EIG00051: 1.3343378 1.3741150 1.5010490 1.5085681 1.5085681 :EIG00056: 1.6338645 1.6338645 1.6412043 1.7081261 1.7081261 :EIG00061: 1.7565474 1.7741773 1.8150047 1.9704063 ******************************************************** :KPT : NUMBER OF K-POINTS: 728 ------- LiFeAs.scf2 -------- :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.124224 0.178328 2.00000000 :BAN00025: 25 0.140294 0.206687 2.00000000 :BAN00026: 26 0.181359 0.244938 2.00000000 :BAN00027: 27 0.208303 0.250268 2.00000000 :BAN00028: 28 0.216047 0.296856 2.00000000 :BAN00029: 29 0.222522 0.315595 2.00000000 :BAN00030: 30 0.231422 0.347517 1.95332841 :BAN00031: 31 0.286556 0.366001 1.89427460 :BAN00032: 32 0.286617 0.370037 1.86357998 :BAN00033: 33 0.322206 0.460016 0.17747502 :BAN00034: 34 0.322966 0.484490 0.11134198 :BAN00035: 35 0.402993 0.577922 0.00000000 :BAN00036: 36 0.403028 0.578057 0.00000000 :BAN00037: 37 0.614720 0.793148 0.00000000 :BAN00038: 38 0.626982 0.816264 0.00000000 :BAN00039: 39 0.691217 0.862970 0.00000000 Energy to separate low and high energystates: -0.05442 :NLDA : NUMBER OF ELECTRONS = 64.000 :FLDA : F E R M I - ENERGY = 0.84087 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :POS002: AT.NR. -2 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :POS003: AT.NR. -3 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY = 0.43148 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.152969 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4124 6.4812 6.2212 0.0303 2.1455 4.3358 0.0000 1.3393 1.2492 1.2236 2.4091 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0927 -0.4507 6.0661 -3.5061 0.0709 -0.4388 0.0060 -0.6733 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3197 0.0973 0.4151 0.1352 6.1504 0.2690 0.0243 0.1890 :VZZ001: EFG INSIDE SPHERE 1 = 0.478888 UP TO R = 2.41000 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851967 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2003 1.619210.0197 0.0103 0.5597 1.0596 0.0000 2.0050 2.0054 2.0030 4.0063 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1083 -0.4077 0.0114 -0.5260 9.9617 -2.1761 0.0002 -2.4575 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0920 0.1251 1.6078 0.1385 0.0581 0.2458 0.0101 0.2681 :VZZ002: EFG INSIDE SPHERE 2 = -4.630375 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: 2.1898 0.3390 0.0725 0.0143 0.1394 0.1996 0.0000 0.0201 0.0217 0.0074 0.0234 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0179 -2.9486 0.0275 -0.4237 0.0080 -0.4400 0.0019 -0.5276 Q-s-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 0.1204 0.3115 0.1611 0.0646 0.1871 0.0125 0.1842 :VZZ003: EFG INSIDE SPHERE 3 = -0.129419 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -94.520367076 ---------- Eorb.dat -------------- --- impurity 0 with degeneracy 2 --- Tr(Sigma*G)/2= 76.934874308 = 26.1204273335 sum_i Sigma_oo(i)*n(i)/2= 81.582888499 *n/2= 81.5910927534 :EORB -0.684451547096 ------- LiFeAs.scfc -------- 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.444956268 Ry :2S 001: 2S -59.371636609 Ry :2PP001: 2P* -51.073597527 Ry :2P 001: 2P -50.156196035 Ry :3S 001: 3S -6.039801076 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 550.963 0.000 0.000 550.963 :1S 002: 1S -860.281506806 Ry :2S 002: 2S -108.413564728 Ry :2PP002: 2P* -96.770161418 Ry :2P 002: 2P -94.082871250 Ry :3S 002: 3S -13.170331414 Ry :3PP002: 3P* -9.259280007 Ry :3P 002: 3P -8.890225006 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry ------- LiFeAs.scfm -------- DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.983411 0.000000 14883.114938 14889.098350 :RTO002: 2 39.162462 0.000000 34991.581211 35030.743673 :RTO003: 3 13.990041 0.000000 0.000000 13.990041 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.7515308 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1521608 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512530 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192703 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99690 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.7544961 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522329 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512275 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192916 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000545 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000292 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000201 :DIS : CHARGE DISTANCE ( 0.0000545 for atom 1 spin 1) 0.0000346 :BIG check (qbig,qrms,qtot) 0.182D-04 0.265D-04 0.346D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.88490 DISTAN 0.0000194 :CHARG: CLM CHARGE TOTAL 3.07237 DISTAN 0.0000127 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.354D+01 :INFO : Number of Memory Steps 8 Skipping 472 :INFO : Reduction 0.3876 Expected 0.2477 Next 0.7933 All 0.2891 :INFO : Bounds 0.177D+00 0.200D+00 0.126D+00 0.126D+00 :DIRM : MEMORY 8/8 RESCALE 3.539 RED 0.388 PRED 0.248 NEXT 0.793 :INFO : DMIXM and Projections 0.126D+00 0.793D+00 :DIRP : |BROYD|= 0.694D-04 |PRATT|= 0.359D-04 ANGLE= 30.5 DEGREES :DIRB : |BROYD|= 0.132D-03 |PRATT|= 0.866D-04 ANGLE= 53.2 DEGREES MSEC1 MIXING SCHEME WITH 0.126 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.7545332 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.1522206 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8512267 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6192861 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14166.304411 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 151.262 0.000 0.000 -151.262 partial forces :FOR003: 3.ATOM 15.254 0.000 0.000 -15.254 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 -151.262 partial forces :FCA003: 3.ATOM 0.000 0.000 -15.254 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 -151.262000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -15.254000000 partial forces