--------- :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 = 0.30036E+00 :EFG001: EFG = 0.16446 *10**21 V / m**2 V20 TOT/SRF= 0.14243 -0.04022 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.08223 0.00000 0.00000 -0.08223 0.00000 0.00000 0.00000 -0.08223 0.00000 0.00000 -0.08223 0.00000 0.00000 0.00000 0.16446 0.00000 0.00000 0.16446 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.11742E+00 :EFG002: EFG = 0.02071 *10**21 V / m**2 V20 TOT/SRF= 0.01794 0.02879 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01036 0.00000 0.00000 -0.01036 0.00000 0.00000 0.00000 -0.01036 0.00000 0.00000 -0.01036 0.00000 0.00000 0.00000 0.02071 0.00000 0.00000 0.02071 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.54061E+00 :EFG003: EFG = 0.02693 *10**21 V / m**2 V20 TOT/SRF= 0.02332 0.04253 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.01347 0.00000 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.01347 0.00000 0.00000 0.00000 0.02693 0.00000 0.00000 0.02693 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 750.527 0.000 0.000 -750.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 16.995 0.000 0.000 16.995 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483556E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5483556E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8580517E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8580517E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3136239E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3136239E-02 :DEN : DENSITY INTEGRALS = -5984.611378 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.60341 -0.64187 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.10957 0.60341 -0.49385 v5,v5c,v5x -1.49820 -0.64187 -0.85633 :VZERY:v0,v0c,v0x -0.70720 0.00000 -0.70720 v5,v5c,v5x -0.70720 0.00000 -0.70720 :VZERX:v0,v0c,v0x 0.03332 0.67891 -0.64559 v5,v5c,v5x 0.03332 0.67891 -0.64559 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4100 E(BOTTOM)= -3.445 E(TOP)= -3.375 LOCAL ORBITAL :E2_0001: E( 2)= 0.3600 E(BOTTOM)= 0.100 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1550 E(BOTTOM)= -2.210 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9175 E(BOTTOM)= -2.930 E(TOP)= -2.905 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4102239 -3.4099995 -3.4051759 -3.4031495 -3.4014711 :EIG00006: -3.4012510 -2.9171223 -2.9167488 -2.1496686 -2.1496625 :EIG00011: -2.1495658 -2.1495373 -2.1493213 -2.1492552 -2.1489984 :EIG00016: -2.1489060 -2.1484981 -2.1483954 -0.4982893 -0.3995839 :EIG00021: 0.0184910 0.1345555 0.1842111 0.1888226 0.2466705 :EIG00026: 0.2555630 0.2636272 0.3592835 0.3872968 0.4314357 :EIG00031: 0.4441750 0.4646603 0.5006331 0.5196751 0.6038337 :EIG00036: 0.6192017 0.6590512 0.7785543 0.8082920 0.8407555 :EIG00041: 0.8538123 0.8553910 0.9523553 1.1110574 1.1272209 :EIG00046: 1.1510254 1.1845653 1.2043477 1.2302988 1.2382025 :EIG00051: 1.3775719 1.3992633 1.5073876 1.5336213 1.5378329 :EIG00056: 1.6079636 1.6203396 1.6686797 1.7207022 1.7616591 :EIG00061: 1.7945270 1.8207417 1.8770025 1.9694434 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.140571 0.194880 2.00000000 :BAN00025: 25 0.173255 0.262400 2.00000000 :BAN00026: 26 0.212860 0.268182 2.00000000 :BAN00027: 27 0.263627 0.344997 2.00000000 :BAN00028: 28 0.274414 0.364336 2.00000000 :BAN00029: 29 0.299315 0.396972 2.00000000 :BAN00030: 30 0.299315 0.431436 2.00000000 :BAN00031: 31 0.388355 0.449472 1.92184465 :BAN00032: 32 0.388355 0.464660 1.66826666 :BAN00033: 33 0.432865 0.522317 0.24395862 :BAN00034: 34 0.433229 0.524925 0.16593455 :BAN00035: 35 0.503765 0.603834 0.00000000 :BAN00036: 36 0.508123 0.619202 0.00000000 :BAN00037: 37 0.651136 0.798549 0.00000000 :BAN00038: 38 0.658264 0.826709 0.00000000 :BAN00039: 39 0.741971 0.876368 0.00000000 Energy to separate low and high energystates: -0.03340 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.44164 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.099041 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4056 6.4826 6.1688 0.0332 2.1368 4.3459 0.0000 1.3653 1.2898 1.1268 2.3870 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0941 -0.4557 6.0674 -3.3656 0.0646 -0.4489 0.0064 -0.6725 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3117 0.0898 0.4153 0.2097 6.1041 0.3258 0.0269 0.2451 :VZZ001: EFG INSIDE SPHERE 1 = -0.640412 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.867768 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2081 1.611910.0314 0.0133 0.5616 1.0502 0.0000 2.0074 2.0083 2.0050 4.0107 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1137 -0.4112 0.0160 -0.5113 9.9604 -2.1492 0.0003 -2.4503 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0944 0.1540 1.5960 0.1767 0.0711 0.2864 0.0133 0.3444 :VZZ002: EFG INSIDE SPHERE 2 = -5.858026 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.594157 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1812 0.3237 0.0709 0.0145 0.1367 0.1870 0.0000 0.0197 0.0202 0.0072 0.0240 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0163 -2.8949 0.0255 -0.4294 0.0076 -0.4469 0.0019 -0.5384 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1649 0.1511 0.2980 0.2061 0.0633 0.2347 0.0128 0.2432 :VZZ003: EFG INSIDE SPHERE 3 = -0.143408 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000004 :SUM : SUM OF EIGENVALUES = -90.983067703 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.252054602 Ry :2S 001: 2S -59.161225814 Ry :2PP001: 2P* -50.864472734 Ry :2P 001: 2P -49.946995963 Ry :3S 001: 3S -5.890753380 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 450.414 0.000 0.000 450.414 :1S 002: 1S -860.242212903 Ry :2S 002: 2S -108.374037194 Ry :2PP002: 2P* -96.730527349 Ry :2P 002: 2P -94.043256320 Ry :3S 002: 3S -13.139331388 Ry :3PP002: 3P* -9.229019064 Ry :3P 002: 3P -8.860335199 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.888085 0.000000 14881.676927 14887.565012 :RTO002: 2 39.394012 0.000000 34991.166037 35030.560049 :RTO003: 3 13.936784 0.000000 0.000000 13.936784 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.8780171 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.0981454 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8670385 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.5941573 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99670 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.4384791 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2615769 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8592382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6602134 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00054 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.5139232 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1371812 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0495312 :DIS : CHARGE DISTANCE ( 0.5139232 for atom 1 spin 1) 0.2335452 :BIG check (qbig,qrms,qtot) 0.171D+00 0.218D+00 0.234D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.43770 DISTAN 0.3468018 :CHARG: CLM CHARGE TOTAL 3.07331 DISTAN 0.1012787 :REDuction and DMIX in Broyd: 0.7268 0.1454 PRATT MIXING SCHEME WITH 0.025 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.4490275 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2574911 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8594332 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6585620 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.933683 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 300.113 0.000 0.000 -300.113 partial forces :FOR003: 3.ATOM 16.995 0.000 0.000 16.995 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -300.113 partial forces :FCA003: 3.ATOM 0.000 0.000 16.995 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -300.113000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 16.995000000 partial forces --------- :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 = 0.30372E+00 :EFG001: EFG = 0.14612 *10**21 V / m**2 V20 TOT/SRF= 0.12655 -0.03730 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.07306 0.00000 0.00000 -0.07306 0.00000 0.00000 0.00000 -0.07306 0.00000 0.00000 -0.07306 0.00000 0.00000 0.00000 0.14612 0.00000 0.00000 0.14612 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.11867E+00 :EFG002: EFG = -0.12547 *10**21 V / m**2 V20 TOT/SRF= -0.10866 0.02811 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06274 0.00000 0.00000 0.06274 0.00000 0.00000 0.00000 0.06274 0.00000 0.00000 0.06274 0.00000 0.00000 0.00000 -0.12547 0.00000 0.00000 -0.12547 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.53917E+00 :EFG003: EFG = 0.02194 *10**21 V / m**2 V20 TOT/SRF= 0.01900 0.04012 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.01097 0.00000 0.00000 -0.01097 0.00000 0.00000 0.00000 -0.01097 0.00000 0.00000 -0.01097 0.00000 0.00000 0.00000 0.02194 0.00000 0.00000 0.02194 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 686.290 0.000 0.000 -686.290 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 12.412 0.000 0.000 12.412 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5391632E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.5391632E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8442085E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.8442085E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3238512E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3238512E-02 :DEN : DENSITY INTEGRALS = -5983.900032 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.59949 -0.63983 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.10666 0.59949 -0.49283 v5,v5c,v5x -1.49540 -0.63983 -0.85556 :VZERY:v0,v0c,v0x -0.70696 0.00000 -0.70696 v5,v5c,v5x -0.70696 0.00000 -0.70696 :VZERX:v0,v0c,v0x 0.03291 0.67931 -0.64640 v5,v5c,v5x 0.03291 0.67931 -0.64640 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4200 E(BOTTOM)= -3.455 E(TOP)= -3.385 LOCAL ORBITAL :E2_0001: E( 2)= 0.3550 E(BOTTOM)= 0.090 E(TOP)= 0.620 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1600 E(BOTTOM)= -2.220 E(TOP)= -2.100 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9200 E(BOTTOM)= -2.930 E(TOP)= -2.910 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4198503 -3.4196279 -3.4146664 -3.4126612 -3.4111744 :EIG00006: -3.4109563 -2.9197014 -2.9193281 -2.1505063 -2.1505004 :EIG00011: -2.1504026 -2.1503742 -2.1501361 -2.1500701 -2.1499021 :EIG00016: -2.1498114 -2.1493979 -2.1492950 -0.4974922 -0.3990732 :EIG00021: 0.0175850 0.1327416 0.1817412 0.1863135 0.2462580 :EIG00026: 0.2550825 0.2583584 0.3538684 0.3815210 0.4259616 :EIG00031: 0.4378281 0.4569863 0.4984206 0.5115315 0.6012051 :EIG00036: 0.6151282 0.6576730 0.7753923 0.8057791 0.8397577 :EIG00041: 0.8531279 0.8544539 0.9507873 1.1103900 1.1257864 :EIG00046: 1.1507620 1.1834424 1.2028079 1.2290507 1.2370773 :EIG00051: 1.3767047 1.3994222 1.5064550 1.5323634 1.5369376 :EIG00056: 1.6071095 1.6194782 1.6688380 1.7197061 1.7606134 :EIG00061: 1.7943920 1.8194057 1.8752169 1.9682336 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.140216 0.192999 2.00000000 :BAN00025: 25 0.171433 0.258300 2.00000000 :BAN00026: 26 0.211466 0.264226 2.00000000 :BAN00027: 27 0.258358 0.339489 2.00000000 :BAN00028: 28 0.271083 0.358923 2.00000000 :BAN00029: 29 0.294257 0.391125 2.00000000 :BAN00030: 30 0.294257 0.425962 2.00000000 :BAN00031: 31 0.382035 0.443333 1.91869607 :BAN00032: 32 0.382035 0.456986 1.67960173 :BAN00033: 33 0.425608 0.518032 0.23923575 :BAN00034: 34 0.426231 0.518975 0.16246645 :BAN00035: 35 0.497804 0.601205 0.00000000 :BAN00036: 36 0.501528 0.615128 0.00000000 :BAN00037: 37 0.648611 0.796822 0.00000000 :BAN00038: 38 0.655833 0.825429 0.00000000 :BAN00039: 39 0.738425 0.874521 0.00000000 Energy to separate low and high energystates: -0.03361 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.43507 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.145006 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.4047 6.4784 6.2205 0.0329 2.1356 4.3428 0.0000 1.3741 1.2981 1.1359 2.4125 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0938 -0.4549 6.0671 -3.3753 0.0650 -0.4480 0.0064 -0.6722 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3110 0.0889 0.4112 0.2078 6.1556 0.3203 0.0265 0.2420 :VZZ001: EFG INSIDE SPHERE 1 = -0.764096 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.851296 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2072 1.597910.0301 0.0133 0.5565 1.0415 0.0000 2.0071 2.0079 2.0047 4.0102 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1139 -0.4105 0.0154 -0.5126 9.9605 -2.1500 0.0003 -2.4509 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0934 0.1535 1.5826 0.1750 0.0695 0.2819 0.0129 0.3389 :VZZ002: EFG INSIDE SPHERE 2 = -5.739003 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.589267 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1802 0.3209 0.0701 0.0145 0.1353 0.1854 0.0000 0.0195 0.0199 0.0070 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: 2.0165 -2.8973 0.0258 -0.4286 0.0076 -0.4460 0.0019 -0.5372 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1639 0.1489 0.2951 0.2033 0.0624 0.2312 0.0126 0.2399 :VZZ003: EFG INSIDE SPHERE 3 = -0.140800 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -91.203049489 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.271847631 Ry :2S 001: 2S -59.179946487 Ry :2PP001: 2P* -50.883459227 Ry :2P 001: 2P -49.965956026 Ry :3S 001: 3S -5.901037636 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 417.765 0.000 0.000 417.765 :1S 002: 1S -860.244388568 Ry :2S 002: 2S -108.376022985 Ry :2PP002: 2P* -96.732558339 Ry :2P 002: 2P -94.045281172 Ry :3S 002: 3S -13.140352925 Ry :3PP002: 3P* -9.230012360 Ry :3P 002: 3P -8.861303375 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.869629 0.000000 14881.861319 14887.730948 :RTO002: 2 39.358613 0.000000 34991.199440 35030.558053 :RTO003: 3 13.937606 0.000000 0.000000 13.937606 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.8288035 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.1441188 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8505681 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.5892666 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99671 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.4490275 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2574911 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8594332 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6585620 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.4533166 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.1257630 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0525091 :DIS : CHARGE DISTANCE ( 0.4533166 for atom 1 spin 1) 0.2105296 :BIG check (qbig,qrms,qtot) 0.151D+00 0.193D+00 0.211D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 10.26208 DISTAN 0.3381965 :CHARG: CLM CHARGE TOTAL 3.07318 DISTAN 0.0879693 :REDuction and DMIX in Broyd: 0.7564 0.1513 :INFO : Dynamic rescale 0.181D+01 :INFO : Number of Memory Steps 1 Skipping 0 :INFO : Reduction 0.9234 Expected 1.0000 Next 0.5390 All 0.8924 :INFO : Bounds 0.280D-01 0.200D+00 0.186D+00 0.280D-01 :DIRM : MEMORY 1/8 RESCALE 1.810 RED 0.923 PRED 1.000 NEXT 0.539 :INFO : DMIXM and Projections 0.280D-01 0.539D+00 :DIRP : |BROYD|= 0.451D+00 |PRATT|= 0.710D-01 ANGLE= 0.0 DEGREES :DIRB : |BROYD|= 0.885D+00 |PRATT|= 0.141D+00 ANGLE= 0.4 DEGREES MSEC1 MIXING SCHEME WITH 0.028 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5162259 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2381866 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8575508 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6461496 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.921911 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 268.525 0.000 0.000 -268.525 partial forces :FOR003: 3.ATOM 12.412 0.000 0.000 12.412 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -268.525 partial forces :FCA003: 3.ATOM 0.000 0.000 12.412 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -268.525000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 12.412000000 partial forces --------- :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 = 0.32949E+00 :EFG001: EFG = -0.00247 *10**21 V / m**2 V20 TOT/SRF= -0.00214 -0.01476 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00124 0.00000 0.00000 0.00124 0.00000 0.00000 0.00000 0.00124 0.00000 0.00000 0.00124 0.00000 0.00000 0.00000 -0.00247 0.00000 0.00000 -0.00247 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.12636E+00 :EFG002: EFG = -1.11616 *10**21 V / m**2 V20 TOT/SRF= -0.96662 0.02318 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.55808 0.00000 0.00000 0.55808 0.00000 0.00000 0.00000 0.55808 0.00000 0.00000 0.55808 0.00000 0.00000 0.00000 -1.11616 0.00000 0.00000 -1.11616 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.52737E+00 :EFG003: EFG = -0.01347 *10**21 V / m**2 V20 TOT/SRF= -0.01166 0.02240 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.00673 0.00000 0.00000 0.00673 0.00000 0.00000 0.00000 0.00673 0.00000 0.00000 0.00673 0.00000 0.00000 0.00000 -0.01347 0.00000 0.00000 -0.01347 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 206.527 0.000 0.000 -206.527 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 21.342 0.000 0.000 -21.342 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4863493E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4863493E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7482477E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7482477E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3993039E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3993039E-02 :DEN : DENSITY INTEGRALS = -5979.814419 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.56938 -0.61918 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.08378 0.56938 -0.48560 v5,v5c,v5x -1.46863 -0.61918 -0.84946 :VZERY:v0,v0c,v0x -0.70491 0.00000 -0.70491 v5,v5c,v5x -0.70491 0.00000 -0.70491 :VZERX:v0,v0c,v0x 0.02990 0.68156 -0.65167 v5,v5c,v5x 0.02990 0.68156 -0.65167 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4700 E(BOTTOM)= -3.505 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3200 E(BOTTOM)= 0.070 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1650 E(BOTTOM)= -2.220 E(TOP)= -2.110 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9400 E(BOTTOM)= -2.950 E(TOP)= -2.930 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4704818 -3.4702714 -3.4643575 -3.4624715 -3.4622515 :EIG00006: -3.4620450 -2.9395736 -2.9392012 -2.1583300 -2.1583264 :EIG00011: -2.1582225 -2.1581944 -2.1581844 -2.1581048 -2.1578116 :EIG00016: -2.1577458 -2.1576632 -2.1575574 -0.4917864 -0.3959899 :EIG00021: 0.0124096 0.1245106 0.1693507 0.1736811 0.2324933 :EIG00026: 0.2442756 0.2527908 0.3248765 0.3513112 0.3975063 :EIG00031: 0.4060696 0.4175344 0.4694249 0.4869937 0.5851748 :EIG00036: 0.5935722 0.6524759 0.7602824 0.7923851 0.8338374 :EIG00041: 0.8491499 0.8500456 0.9418826 1.1044409 1.1166780 :EIG00046: 1.1490582 1.1765699 1.1935920 1.2212948 1.2300043 :EIG00051: 1.3710982 1.4007397 1.5009519 1.5244387 1.5320559 :EIG00056: 1.6022864 1.6149397 1.6719626 1.7141088 1.7557586 :EIG00061: 1.7947231 1.8121838 1.8659649 1.9597098 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.137449 0.186711 2.00000000 :BAN00025: 25 0.162270 0.232493 2.00000000 :BAN00026: 26 0.204105 0.259827 2.00000000 :BAN00027: 27 0.245499 0.311636 2.00000000 :BAN00028: 28 0.257705 0.331538 2.00000000 :BAN00029: 29 0.268450 0.361523 2.00000000 :BAN00030: 30 0.268450 0.397506 2.00000000 :BAN00031: 31 0.350011 0.413227 1.89317211 :BAN00032: 32 0.350011 0.417534 1.73961140 :BAN00033: 33 0.388377 0.495290 0.22046921 :BAN00034: 34 0.389845 0.499113 0.14674728 :BAN00035: 35 0.463416 0.585175 0.00000000 :BAN00036: 36 0.465127 0.593572 0.00000000 :BAN00037: 37 0.634371 0.786937 0.00000000 :BAN00038: 38 0.641927 0.817297 0.00000000 :BAN00039: 39 0.719389 0.864243 0.00000000 Energy to separate low and high energystates: -0.03759 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40126 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.381978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3969 6.4514 6.4954 0.0302 2.1283 4.3232 0.0000 1.4187 1.3482 1.1899 2.5388 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0906 -0.4497 6.0648 -3.4266 0.0652 -0.4425 0.0061 -0.6715 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3062 0.0860 0.3866 0.1995 6.4302 0.2925 0.0241 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = -0.914757 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.764353 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2021 1.525210.0223 0.0121 0.5308 0.9945 0.0000 2.0052 2.0060 2.0038 4.0072 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1186 -0.4064 0.0117 -0.5294 9.9609 -2.1580 0.0003 -2.4627 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0835 0.1509 1.5135 0.1667 0.0613 0.2619 0.0118 0.3113 :VZZ002: EFG INSIDE SPHERE 2 = -5.282462 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.568641 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1772 0.3086 0.0656 0.0137 0.1290 0.1795 0.0000 0.0184 0.0190 0.0066 0.0216 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0175 -2.9157 0.0271 -0.4229 0.0079 -0.4396 0.0019 -0.5290 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1598 0.1389 0.2814 0.1895 0.0577 0.2139 0.0118 0.2234 :VZZ003: EFG INSIDE SPHERE 3 = -0.127538 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -92.437245500 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.381920177 Ry :2S 001: 2S -59.284134996 Ry :2PP001: 2P* -50.989163311 Ry :2P 001: 2P -50.071508358 Ry :3S 001: 3S -5.955450851 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 173.251 0.000 0.000 173.251 :1S 002: 1S -860.261668520 Ry :2S 002: 2S -108.391885076 Ry :2PP002: 2P* -96.748744950 Ry :2P 002: 2P -94.061423721 Ry :3S 002: 3S -13.149500931 Ry :3PP002: 3P* -9.238959959 Ry :3P 002: 3P -8.870074762 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.725308 0.000000 14882.944655 14888.669963 :RTO002: 2 39.157862 0.000000 34991.434516 35030.592378 :RTO003: 3 13.944381 0.000000 0.000000 13.944381 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.5699945 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.3811321 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7636306 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.5686411 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99680 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5162259 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2381866 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8575508 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6461496 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1688222 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0992344 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0619252 :DIS : CHARGE DISTANCE ( 0.1688222 for atom 1 spin 1) 0.1099939 :BIG check (qbig,qrms,qtot) 0.563D-01 0.838D-01 0.110D+00 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 9.11473 DISTAN 0.2785973 :CHARG: CLM CHARGE TOTAL 3.07253 DISTAN 0.0303703 :REDuction and DMIX in Broyd: 0.9025 0.1805 :INFO : Dynamic rescale 0.150D+01 :INFO : Number of Memory Steps 2 Skipping 0 :INFO : Reduction 0.6316 Expected 0.5390 Next 0.9679 All 0.4755 :INFO : Bounds 0.560D-01 0.200D+00 0.103D+00 0.560D-01 :DIRM : MEMORY 2/8 RESCALE 1.505 RED 0.632 PRED 0.539 NEXT 0.968 :INFO : DMIXM and Projections 0.560D-01 0.968D+00 :DIRP : |BROYD|= 0.148D+00 |PRATT|= 0.973D-01 ANGLE= 0.5 DEGREES :DIRB : |BROYD|= 0.199D+00 |PRATT|= 0.128D+00 ANGLE= 13.0 DEGREES MSEC1 MIXING SCHEME WITH 0.056 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5248127 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2468516 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508190 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6399231 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.881434 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 33.276 0.000 0.000 -33.276 partial forces :FOR003: 3.ATOM 21.342 0.000 0.000 -21.342 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 -33.276 partial forces :FCA003: 3.ATOM 0.000 0.000 -21.342 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 -33.276000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -21.342000000 partial forces --------- :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 = 0.34261E+00 :EFG001: EFG = -0.06006 *10**21 V / m**2 V20 TOT/SRF= -0.05201 -0.00285 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.03003 0.00000 0.00000 0.03003 0.00000 0.00000 0.00000 0.03003 0.00000 0.00000 0.03003 0.00000 0.00000 0.00000 -0.06006 0.00000 0.00000 -0.06006 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.12701E+00 :EFG002: EFG = -1.47738 *10**21 V / m**2 V20 TOT/SRF= -1.27945 0.02062 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.73869 0.00000 0.00000 0.73869 0.00000 0.00000 0.00000 0.73869 0.00000 0.00000 0.73869 0.00000 0.00000 0.00000 -1.47738 0.00000 0.00000 -1.47738 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.51988E+00 :EFG003: EFG = -0.02835 *10**21 V / m**2 V20 TOT/SRF= -0.02455 0.01400 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.01417 0.00000 0.00000 0.01417 0.00000 0.00000 0.00000 0.01417 0.00000 0.00000 0.01417 0.00000 0.00000 0.00000 -0.02835 0.00000 0.00000 -0.02835 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 6.915 0.000 0.000 6.915 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 36.139 0.000 0.000 -36.139 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4721653E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4721653E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7185048E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.7185048E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4299523E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4299523E-02 :DEN : DENSITY INTEGRALS = -5979.763013 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.55354 -0.59976 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07090 0.55354 -0.48264 v5,v5c,v5x -1.44581 -0.59976 -0.84605 :VZERY:v0,v0c,v0x -0.70354 0.00000 -0.70354 v5,v5c,v5x -0.70354 0.00000 -0.70354 :VZERX:v0,v0c,v0x 0.02776 0.68085 -0.65309 v5,v5c,v5x 0.02776 0.68085 -0.65309 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4600 E(BOTTOM)= -3.495 E(TOP)= -3.425 LOCAL ORBITAL :E2_0001: E( 2)= 0.3300 E(BOTTOM)= 0.080 E(TOP)= 0.580 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1750 E(BOTTOM)= -2.230 E(TOP)= -2.120 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.290 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9500 E(BOTTOM)= -2.960 E(TOP)= -2.940 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4605073 -3.4602975 -3.4541357 -3.4522990 -3.4522514 :EIG00006: -3.4520927 -2.9504934 -2.9501213 -2.1654069 -2.1653470 :EIG00011: -2.1653433 -2.1653170 -2.1652392 -2.1652107 -2.1648879 :EIG00016: -2.1647905 -2.1647809 -2.1647150 -0.4898101 -0.3959257 :EIG00021: 0.0124663 0.1316782 0.1757828 0.1801053 0.2434364 :EIG00026: 0.2472577 0.2558589 0.3309041 0.3598973 0.4047242 :EIG00031: 0.4146462 0.4280313 0.4794109 0.4871106 0.5865900 :EIG00036: 0.5954265 0.6527083 0.7642033 0.7926087 0.8330237 :EIG00041: 0.8487185 0.8506440 0.9406072 1.1002121 1.1136896 :EIG00046: 1.1482807 1.1747041 1.1925326 1.2189310 1.2276701 :EIG00051: 1.3690079 1.4008277 1.4998584 1.5220811 1.5311943 :EIG00056: 1.6016292 1.6147048 1.6757453 1.7136172 1.7566335 :EIG00061: 1.7962260 1.8118729 1.8653125 1.9557887 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.135995 0.187878 2.00000000 :BAN00025: 25 0.166254 0.243436 2.00000000 :BAN00026: 26 0.206458 0.264159 2.00000000 :BAN00027: 27 0.253429 0.321814 2.00000000 :BAN00028: 28 0.266694 0.336555 2.00000000 :BAN00029: 29 0.277334 0.369894 2.00000000 :BAN00030: 30 0.277334 0.404724 2.00000000 :BAN00031: 31 0.360516 0.422055 1.88946086 :BAN00032: 32 0.360516 0.428031 1.71534584 :BAN00033: 33 0.398557 0.498977 0.24047436 :BAN00034: 34 0.399399 0.502139 0.15471894 :BAN00035: 35 0.469335 0.586590 0.00000000 :BAN00036: 36 0.471642 0.595427 0.00000000 :BAN00037: 37 0.632967 0.785704 0.00000000 :BAN00038: 38 0.639760 0.815939 0.00000000 :BAN00039: 39 0.719759 0.864717 0.00000000 Energy to separate low and high energystates: -0.03753 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.41031 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.300657 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3923 6.4483 6.4219 0.0301 2.1288 4.3195 0.0000 1.4060 1.3306 1.1844 2.5006 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0875 -0.4483 6.0625 -3.4178 0.0627 -0.4431 0.0060 -0.6711 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.3048 0.0892 0.3858 0.2041 6.3590 0.3019 0.0240 0.2301 :VZZ001: EFG INSIDE SPHERE 1 = -0.727509 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.793662 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2022 1.554310.0224 0.0120 0.5410 1.0133 0.0000 2.0056 2.0065 2.0041 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: 1.1256 -0.4056 0.0097 -0.5499 9.9613 -2.1651 0.0003 -2.4852 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0767 0.1517 1.5445 0.1694 0.0613 0.2747 0.0117 0.3210 :VZZ002: EFG INSIDE SPHERE 2 = -5.396323 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.585524 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1821 0.3183 0.0674 0.0140 0.1327 0.1857 0.0000 0.0190 0.0196 0.0069 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0182 -2.9257 0.0280 -0.4214 0.0081 -0.4383 0.0019 -0.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1639 0.1429 0.2903 0.1934 0.0594 0.2184 0.0121 0.2281 :VZZ003: EFG INSIDE SPHERE 3 = -0.129503 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -92.351749246 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.373379382 Ry :2S 001: 2S -59.276495668 Ry :2PP001: 2P* -50.981446615 Ry :2P 001: 2P -50.063796516 Ry :3S 001: 3S -5.945604147 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 65.249 0.000 0.000 65.249 :1S 002: 1S -860.272351036 Ry :2S 002: 2S -108.401910590 Ry :2PP002: 2P* -96.758900528 Ry :2P 002: 2P -94.071561598 Ry :3S 002: 3S -13.157124787 Ry :3PP002: 3P* -9.246499449 Ry :3P 002: 3P -8.877547045 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.648456 0.000000 14882.986535 14888.634990 :RTO002: 2 39.175566 0.000000 34991.524383 35030.699949 :RTO003: 3 13.956972 0.000000 0.000000 13.956972 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6402529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2998118 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.7929426 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.5855238 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99681 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5248127 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2468516 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8508190 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6399231 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.1444802 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0846677 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0420529 :DIS : CHARGE DISTANCE ( 0.1444802 for atom 1 spin 1) 0.0904003 :BIG check (qbig,qrms,qtot) 0.482D-01 0.705D-01 0.904D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 8.71246 DISTAN 0.2541300 :CHARG: CLM CHARGE TOTAL 3.07255 DISTAN 0.0264829 :REDuction and DMIX in Broyd: 0.9346 0.1869 :INFO : Dynamic rescale 0.138D+01 :INFO : Number of Memory Steps 3 Skipping 0 :INFO : Reduction 0.8923 Expected 0.9679 Next 0.6802 All 0.8936 :INFO : Bounds 0.627D-01 0.200D+00 0.147D+00 0.627D-01 :DIRM : MEMORY 3/8 RESCALE 1.383 RED 0.892 PRED 0.968 NEXT 0.680 :INFO : DMIXM and Projections 0.627D-01 0.680D+00 :DIRP : |BROYD|= 0.593D+00 |PRATT|= 0.912D-01 ANGLE= 0.8 DEGREES :DIRB : |BROYD|= 0.902D+00 |PRATT|= 0.123D+00 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.063 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.5887129 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2568753 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8315056 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6172626 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.872852 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 72.164 0.000 0.000 72.164 partial forces :FOR003: 3.ATOM 36.139 0.000 0.000 -36.139 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 72.164 partial forces :FCA003: 3.ATOM 0.000 0.000 -36.139 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 72.164000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -36.139000000 partial forces --------- :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 = 0.38629E+00 :EFG001: EFG = -0.29283 *10**21 V / m**2 V20 TOT/SRF= -0.25360 0.03531 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.14642 0.00000 0.00000 0.14642 0.00000 0.00000 0.00000 0.14642 0.00000 0.00000 0.14642 0.00000 0.00000 0.00000 -0.29283 0.00000 0.00000 -0.29283 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13287E+00 :EFG002: EFG = -3.09838 *10**21 V / m**2 V20 TOT/SRF= -2.68327 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 1.54919 0.00000 0.00000 1.54919 0.00000 0.00000 0.00000 1.54919 0.00000 0.00000 1.54919 0.00000 0.00000 0.00000 -3.09838 0.00000 0.00000 -3.09838 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49569E+00 :EFG003: EFG = -0.08681 *10**21 V / m**2 V20 TOT/SRF= -0.07518 -0.01630 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.04340 0.00000 0.00000 0.04340 0.00000 0.00000 0.00000 0.04340 0.00000 0.00000 0.04340 0.00000 0.00000 0.00000 -0.08681 0.00000 0.00000 -0.08681 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 639.309 0.000 0.000 639.309 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 83.747 0.000 0.000 -83.747 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4313180E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4313180E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5772122E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5772122E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5583345E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5583345E-02 :DEN : DENSITY INTEGRALS = -5977.489599 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50068 -0.54190 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.03019 0.50068 -0.47050 v5,v5c,v5x -1.37040 -0.54190 -0.82849 :VZERY:v0,v0c,v0x -0.69753 0.00000 -0.69753 v5,v5c,v5x -0.69753 0.00000 -0.69753 :VZERX:v0,v0c,v0x 0.01937 0.67953 -0.66016 v5,v5c,v5x 0.01937 0.67953 -0.66016 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4625 E(BOTTOM)= -3.495 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.090 E(TOP)= 0.580 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.1950 E(BOTTOM)= -2.250 E(TOP)= -2.140 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9875 E(BOTTOM)= -3.000 E(TOP)= -2.975 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4633237 -3.4631208 -3.4553773 -3.4551785 -3.4551763 :EIG00006: -3.4533496 -2.9881563 -2.9877854 -2.1890659 -2.1889948 :EIG00011: -2.1885642 -2.1884602 -2.1881828 -2.1881777 -2.1880720 :EIG00016: -2.1880447 -2.1873988 -2.1873311 -0.4849800 -0.3962653 :EIG00021: 0.0099422 0.1428812 0.1832600 0.1874373 0.2510546 :EIG00026: 0.2546778 0.2596638 0.3307091 0.3641134 0.4063534 :EIG00031: 0.4180157 0.4316794 0.4807081 0.4818025 0.5802140 :EIG00036: 0.5883728 0.6496288 0.7646563 0.7847151 0.8280517 :EIG00041: 0.8447510 0.8496969 0.9336701 1.0816199 1.1052377 :EIG00046: 1.1432491 1.1672506 1.1866326 1.2098464 1.2191694 :EIG00051: 1.3595236 1.4005609 1.4937290 1.5124034 1.5265303 :EIG00056: 1.5975712 1.6108481 1.6850231 1.7098082 1.7563865 :EIG00061: 1.7993283 1.8079954 1.8598647 1.9414281 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.129221 0.190914 2.00000000 :BAN00025: 25 0.170816 0.254650 2.00000000 :BAN00026: 26 0.205212 0.271248 2.00000000 :BAN00027: 27 0.259664 0.330380 2.00000000 :BAN00028: 28 0.280576 0.338743 2.00000000 :BAN00029: 29 0.284525 0.370429 2.00000000 :BAN00030: 30 0.284525 0.406353 2.00000000 :BAN00031: 31 0.368002 0.427047 1.86471057 :BAN00032: 32 0.368002 0.431679 1.69178027 :BAN00033: 33 0.402463 0.495704 0.28133734 :BAN00034: 34 0.403048 0.499340 0.16217181 :BAN00035: 35 0.464141 0.580214 0.00000000 :BAN00036: 36 0.467611 0.588373 0.00000000 :BAN00037: 37 0.622901 0.776857 0.00000000 :BAN00038: 38 0.627729 0.809944 0.00000000 :BAN00039: 39 0.710135 0.861044 0.00000000 Energy to separate low and high energystates: -0.04006 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.41355 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.230077 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3774 6.4269 6.3893 0.0287 2.1258 4.3011 0.0000 1.3963 1.3187 1.2004 2.4739 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0788 -0.4449 6.0558 -3.4236 0.0572 -0.4446 0.0056 -0.6757 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2988 0.0944 0.3711 0.2094 6.3321 0.3091 0.0231 0.2314 :VZZ001: EFG INSIDE SPHERE 1 = -0.051709 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816397 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2007 1.581910.0200 0.0112 0.5494 1.0324 0.0000 2.0057 2.0062 2.0044 4.0037 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1407 -0.4040 0.0051 -0.6553 9.9621 -2.1882 0.0003 -2.5504 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0601 0.1528 1.5766 0.1704 0.0579 0.2928 0.0110 0.3283 :VZZ002: EFG INSIDE SPHERE 2 = -5.174823 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.615836 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1921 0.3358 0.0699 0.0142 0.1383 0.1974 0.0000 0.0199 0.0207 0.0072 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0203 -2.9604 0.0307 -0.4181 0.0087 -0.4332 0.0020 -0.5199 Q-s-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 0.1460 0.3051 0.1947 0.0611 0.2194 0.0123 0.2299 :VZZ003: EFG INSIDE SPHERE 3 = -0.127384 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -92.872605779 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.404488835 Ry :2S 001: 2S -59.308846507 Ry :2PP001: 2P* -51.014074697 Ry :2P 001: 2P -50.096386111 Ry :3S 001: 3S -5.950315114 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 242.504 0.000 0.000 -242.504 :1S 002: 1S -860.308083851 Ry :2S 002: 2S -108.435650335 Ry :2PP002: 2P* -96.793059741 Ry :2P 002: 2P -94.105663331 Ry :3S 002: 3S -13.182254069 Ry :3PP002: 3P* -9.271297161 Ry :3P 002: 3P -8.902094027 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.392733 0.000000 14883.573695 14888.966427 :RTO002: 2 39.163358 0.000000 34991.850463 35031.013821 :RTO003: 3 13.984486 0.000000 0.000000 13.984486 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6753213 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2292548 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8156845 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6158358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99687 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.5887129 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2568753 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8315056 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6172626 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0801592 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0542423 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0066764 :DIS : CHARGE DISTANCE ( 0.0801592 for atom 1 spin 1) 0.0470260 :BIG check (qbig,qrms,qtot) 0.267D-01 0.396D-01 0.470D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 7.42557 DISTAN 0.1496140 :CHARG: CLM CHARGE TOTAL 3.07238 DISTAN 0.0186168 :REDuction and DMIX in Broyd: 1.0102 0.2000 :INFO : Dynamic rescale 0.135D+01 :INFO : Number of Memory Steps 4 Skipping 0 :INFO : Reduction 0.6484 Expected 0.6802 Next 0.5659 All 0.6437 :INFO : Bounds 0.974D-01 0.200D+00 0.177D+00 0.974D-01 :DIRM : MEMORY 4/8 RESCALE 1.346 RED 0.648 PRED 0.680 NEXT 0.566 :INFO : DMIXM and Projections 0.974D-01 0.566D+00 :DIRP : |BROYD|= 0.415D+00 |PRATT|= 0.812D-01 ANGLE= 1.5 DEGREES :DIRB : |BROYD|= 0.556D+00 |PRATT|= 0.121D+00 ANGLE= 13.3 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6305691 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2519568 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8205501 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6122086 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.867634 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 396.805 0.000 0.000 396.805 partial forces :FOR003: 3.ATOM 83.747 0.000 0.000 -83.747 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 396.805 partial forces :FCA003: 3.ATOM 0.000 0.000 -83.747 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 396.805000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -83.747000000 partial forces --------- :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 = 0.37901E+00 :EFG001: EFG = -0.21325 *10**21 V / m**2 V20 TOT/SRF= -0.18468 0.02449 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.10663 0.00000 0.00000 0.10663 0.00000 0.00000 0.00000 0.10663 0.00000 0.00000 0.10663 0.00000 0.00000 0.00000 -0.21325 0.00000 0.00000 -0.21325 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13399E+00 :EFG002: EFG = -4.12419 *10**21 V / m**2 V20 TOT/SRF= -3.57165 0.00277 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.06210 0.00000 0.00000 2.06210 0.00000 0.00000 0.00000 2.06210 0.00000 0.00000 2.06210 0.00000 0.00000 0.00000 -4.12419 0.00000 0.00000 -4.12419 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49622E+00 :EFG003: EFG = -0.10695 *10**21 V / m**2 V20 TOT/SRF= -0.09262 -0.02011 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.05348 0.00000 0.00000 0.05348 0.00000 0.00000 0.00000 0.05348 0.00000 0.00000 0.05348 0.00000 0.00000 0.00000 -0.10695 0.00000 0.00000 -0.10695 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.927 0.000 0.000 -0.927 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 55.295 0.000 0.000 -55.295 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4313153E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4313153E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5105160E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5105160E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6147649E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6147649E-02 :DEN : DENSITY INTEGRALS = -5977.229656 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50672 -0.54095 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.03844 0.50672 -0.46829 v5,v5c,v5x -1.34817 -0.54095 -0.80722 :VZERY:v0,v0c,v0x -0.69277 0.00000 -0.69277 v5,v5c,v5x -0.69277 0.00000 -0.69277 :VZERX:v0,v0c,v0x 0.01001 0.67583 -0.66581 v5,v5c,v5x 0.01001 0.67583 -0.66581 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3350 E(BOTTOM)= 0.090 E(TOP)= 0.580 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9925 E(BOTTOM)= -3.005 E(TOP)= -2.980 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4666275 -3.4664232 -3.4586278 -3.4584276 -3.4557913 :EIG00006: -3.4539489 -2.9925439 -2.9921774 -2.1983849 -2.1983118 :EIG00011: -2.1978948 -2.1977920 -2.1969256 -2.1969200 -2.1968176 :EIG00016: -2.1967905 -2.1959527 -2.1958867 -0.4899456 -0.4003971 :EIG00021: 0.0079858 0.1367118 0.1785215 0.1827483 0.2466838 :EIG00026: 0.2484394 0.2552274 0.3290058 0.3615175 0.4036710 :EIG00031: 0.4149345 0.4267913 0.4763734 0.4803545 0.5783518 :EIG00036: 0.5865651 0.6467743 0.7601703 0.7846207 0.8262668 :EIG00041: 0.8424710 0.8471442 0.9313404 1.0826669 1.1032078 :EIG00046: 1.1405997 1.1654588 1.1867376 1.2093022 1.2171951 :EIG00051: 1.3577818 1.3966521 1.4914524 1.5109723 1.5234186 :EIG00056: 1.5953045 1.6082097 1.6788174 1.7080041 1.7530340 :EIG00061: 1.7947678 1.8062014 1.8578622 1.9411035 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127566 0.186300 2.00000000 :BAN00025: 25 0.166981 0.248409 2.00000000 :BAN00026: 26 0.202262 0.266114 2.00000000 :BAN00027: 27 0.254557 0.325256 2.00000000 :BAN00028: 28 0.274711 0.335571 2.00000000 :BAN00029: 29 0.280200 0.369455 2.00000000 :BAN00030: 30 0.280200 0.403671 2.00000000 :BAN00031: 31 0.363540 0.423459 1.86289096 :BAN00032: 32 0.363540 0.426791 1.71594417 :BAN00033: 33 0.399550 0.493713 0.26364928 :BAN00034: 34 0.399846 0.497037 0.15751559 :BAN00035: 35 0.462973 0.578352 0.00000000 :BAN00036: 36 0.466215 0.586565 0.00000000 :BAN00037: 37 0.622576 0.776002 0.00000000 :BAN00038: 38 0.627805 0.807694 0.00000000 :BAN00039: 39 0.708826 0.858384 0.00000000 Energy to separate low and high energystates: -0.04201 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40988 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.239054 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3800 6.4309 6.3915 0.0291 2.1262 4.3047 0.0000 1.3908 1.3373 1.2024 2.4608 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0807 -0.4497 6.0573 -3.4252 0.0584 -0.4481 0.0057 -0.6768 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2993 0.0902 0.3736 0.2049 6.3329 0.3047 0.0233 0.2279 :VZZ001: EFG INSIDE SPHERE 1 = 1.030108 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.816975 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2022 1.579710.0211 0.0114 0.5482 1.0316 0.0000 2.0058 2.0063 2.0043 4.0044 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1387 -0.4085 0.0063 -0.6198 9.9621 -2.1972 0.0003 -2.5796 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0635 0.1497 1.5736 0.1670 0.0587 0.2857 0.0112 0.3239 :VZZ002: EFG INSIDE SPHERE 2 = -5.042195 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.610042 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1903 0.3325 0.0694 0.0142 0.1375 0.1949 0.0000 0.0197 0.0205 0.0071 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0197 -2.9655 0.0299 -0.4228 0.0085 -0.4383 0.0019 -0.5230 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1706 0.1424 0.3026 0.1914 0.0608 0.2162 0.0123 0.2263 :VZZ003: EFG INSIDE SPHERE 3 = -0.128647 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.212307074 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.379974441 Ry :2S 001: 2S -59.294233525 Ry :2PP001: 2P* -50.997939616 Ry :2P 001: 2P -50.080385540 Ry :3S 001: 3S -5.952249336 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 143.792 0.000 0.000 143.792 :1S 002: 1S -860.312298858 Ry :2S 002: 2S -108.441492259 Ry :2PP002: 2P* -96.798581915 Ry :2P 002: 2P -94.111226870 Ry :3S 002: 3S -13.191819061 Ry :3PP002: 3P* -9.280747148 Ry :3P 002: 3P -8.911568171 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.432131 0.000000 14883.224465 14888.656596 :RTO002: 2 39.252725 0.000000 34991.775053 35031.027779 :RTO003: 3 13.986985 0.000000 0.000000 13.986985 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6678023 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2382246 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8162653 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6100419 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99687 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6305691 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2519568 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8205501 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6122086 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0355306 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0285902 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0027878 :DIS : CHARGE DISTANCE ( 0.0355306 for atom 1 spin 1) 0.0223029 :BIG check (qbig,qrms,qtot) 0.118D-01 0.187D-01 0.223D-01 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.93069 DISTAN 0.0749600 :CHARG: CLM CHARGE TOTAL 3.07280 DISTAN 0.0087404 :REDuction and DMIX in Broyd: 1.0564 0.2000 :INFO : Dynamic rescale 0.131D+01 :INFO : Number of Memory Steps 5 Skipping 0 :INFO : Reduction 0.4855 Expected 0.5659 Next 0.3230 All 0.4836 :INFO : Bounds 0.200D+00 0.200D+00 0.310D+00 0.200D+00 :DIRM : MEMORY 5/8 RESCALE 1.314 RED 0.486 PRED 0.566 NEXT 0.323 :INFO : DMIXM and Projections 0.200D+00 0.323D+00 :DIRP : |BROYD|= 0.377D+00 |PRATT|= 0.816D-01 ANGLE= 1.3 DEGREES :DIRB : |BROYD|= 0.503D+00 |PRATT|= 0.119D+00 ANGLE= 13.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6676409 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2477059 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8116393 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6068344 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864752 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 142.865 0.000 0.000 142.865 partial forces :FOR003: 3.ATOM 55.295 0.000 0.000 -55.295 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 142.865 partial forces :FCA003: 3.ATOM 0.000 0.000 -55.295 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 142.865000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -55.295000000 partial forces --------- :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 = 0.37499E+00 :EFG001: EFG = 0.28422 *10**21 V / m**2 V20 TOT/SRF= 0.24614 0.01817 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.14211 0.00000 0.00000 -0.14211 0.00000 0.00000 0.00000 -0.14211 0.00000 0.00000 -0.14211 0.00000 0.00000 0.00000 0.28422 0.00000 0.00000 0.28422 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13549E+00 :EFG002: EFG = -5.03003 *10**21 V / m**2 V20 TOT/SRF= -4.35614 -0.00398 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.51502 0.00000 0.00000 2.51502 0.00000 0.00000 0.00000 2.51502 0.00000 0.00000 2.51502 0.00000 0.00000 0.00000 -5.03003 0.00000 0.00000 -5.03003 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49513E+00 :EFG003: EFG = -0.12714 *10**21 V / m**2 V20 TOT/SRF= -0.11011 -0.02465 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06357 0.00000 0.00000 0.06357 0.00000 0.00000 0.00000 0.06357 0.00000 0.00000 0.06357 0.00000 0.00000 0.00000 -0.12714 0.00000 0.00000 -0.12714 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 470.494 0.000 0.000 -470.494 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 33.839 0.000 0.000 -33.839 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397602E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4397602E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4688636E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4688636E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6534991E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6534991E-02 :DEN : DENSITY INTEGRALS = -5977.185720 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50869 -0.53610 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04335 0.50869 -0.46535 v5,v5c,v5x -1.30903 -0.53610 -0.77293 :VZERY:v0,v0c,v0x -0.68699 0.00000 -0.68699 v5,v5c,v5x -0.68699 0.00000 -0.68699 :VZERX:v0,v0c,v0x 0.00060 0.67253 -0.67193 v5,v5c,v5x 0.00060 0.67253 -0.67193 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2150 E(BOTTOM)= -2.270 E(TOP)= -2.160 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4682786 -3.4680734 -3.4602447 -3.4600435 -3.4566738 :EIG00006: -3.4548224 -2.9980019 -2.9976396 -2.2039364 -2.2038618 :EIG00011: -2.2034532 -2.2033509 -2.2019777 -2.2019718 -2.2018729 :EIG00016: -2.2018460 -2.2008432 -2.2007783 -0.4934759 -0.4033946 :EIG00021: 0.0064857 0.1327949 0.1752204 0.1794763 0.2435034 :EIG00026: 0.2448132 0.2520217 0.3276109 0.3595545 0.4017146 :EIG00031: 0.4127517 0.4241960 0.4741186 0.4792614 0.5768146 :EIG00036: 0.5850561 0.6445289 0.7571103 0.7842358 0.8247109 :EIG00041: 0.8406285 0.8449338 0.9294129 1.0825825 1.1011603 :EIG00046: 1.1381055 1.1640205 1.1869834 1.2089338 1.2155732 :EIG00051: 1.3561007 1.3935929 1.4897012 1.5097937 1.5211639 :EIG00056: 1.5933292 1.6060880 1.6743179 1.7064685 1.7508555 :EIG00061: 1.7910915 1.8049761 1.8569724 1.9404895 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.125914 0.183117 2.00000000 :BAN00025: 25 0.164295 0.244783 2.00000000 :BAN00026: 26 0.200137 0.262520 2.00000000 :BAN00027: 27 0.251135 0.322137 2.00000000 :BAN00028: 28 0.270678 0.333829 2.00000000 :BAN00029: 29 0.277433 0.368585 2.00000000 :BAN00030: 30 0.277433 0.401715 2.00000000 :BAN00031: 31 0.360790 0.420990 1.86459026 :BAN00032: 32 0.360790 0.424196 1.72353899 :BAN00033: 33 0.397551 0.492269 0.25610058 :BAN00034: 34 0.397679 0.495466 0.15577016 :BAN00035: 35 0.462065 0.576815 0.00000000 :BAN00036: 36 0.465209 0.585056 0.00000000 :BAN00037: 37 0.622082 0.775135 0.00000000 :BAN00038: 38 0.627582 0.806059 0.00000000 :BAN00039: 39 0.707434 0.856308 0.00000000 Energy to separate low and high energystates: -0.04351 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40760 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.240632 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3813 6.4333 6.3886 0.0293 2.1266 4.3070 0.0000 1.3885 1.3424 1.2013 2.4566 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4531 6.0582 -3.4261 0.0592 -0.4507 0.0058 -0.6784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0873 0.3751 0.2018 6.3295 0.3020 0.0236 0.2257 :VZZ001: EFG INSIDE SPHERE 1 = 1.312222 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.817405 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2028 1.578910.0216 0.0116 0.5473 1.0316 0.0000 2.0058 2.0065 2.0043 4.0051 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1371 -0.4117 0.0070 -0.6014 9.9624 -2.2024 0.0003 -2.6035 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0658 0.1476 1.5719 0.1645 0.0594 0.2811 0.0113 0.3212 :VZZ002: EFG INSIDE SPHERE 2 = -4.889849 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607727 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1939 0.0000 0.0196 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9714 0.0295 -0.4262 0.0085 -0.4418 0.0019 -0.5267 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1396 0.3017 0.1891 0.0608 0.2141 0.0123 0.2238 :VZZ003: EFG INSIDE SPHERE 3 = -0.129800 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -93.433392761 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.361002001 Ry :2S 001: 2S -59.282768743 Ry :2PP001: 2P* -50.985310876 Ry :2P 001: 2P -50.067858969 Ry :3S 001: 3S -5.953319315 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 430.560 0.000 0.000 430.560 :1S 002: 1S -860.311157365 Ry :2S 002: 2S -108.442097692 Ry :2PP002: 2P* -96.798830230 Ry :2P 002: 2P -94.111521778 Ry :3S 002: 3S -13.197425414 Ry :3PP002: 3P* -9.286280837 Ry :3P 002: 3P -8.917163632 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.454848 0.000000 14882.965973 14888.420821 :RTO002: 2 39.300725 0.000000 34991.655666 35030.956391 :RTO003: 3 13.993642 0.000000 0.000000 13.993642 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6684153 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2398006 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8166963 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077262 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6676409 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2477059 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8116393 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6068344 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0061563 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0061566 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0014780 :DIS : CHARGE DISTANCE ( 0.0061566 for atom 2 spin 1) 0.0045970 :BIG check (qbig,qrms,qtot) 0.205D-02 0.361D-02 0.460D-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 6.90059 DISTAN 0.0060291 :CHARG: CLM CHARGE TOTAL 3.07322 DISTAN 0.0023402 :REDuction and DMIX in Broyd: 1.0908 0.2000 :INFO : Dynamic rescale 0.139D+01 :INFO : Number of Memory Steps 6 Skipping 0 :INFO : Reduction 0.1977 Expected 0.3230 Next 0.4873 All 0.1978 :INFO : Bounds 0.400D+00 0.200D+00 0.205D+00 0.200D+00 :DIRM : MEMORY 6/8 RESCALE 1.386 RED 0.198 PRED 0.323 NEXT 0.487 :INFO : DMIXM and Projections 0.200D+00 0.487D+00 :DIRP : |BROYD|= 0.221D-01 |PRATT|= 0.692D-02 ANGLE= 8.7 DEGREES :DIRB : |BROYD|= 0.470D-01 |PRATT|= 0.241D-01 ANGLE= 28.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6685004 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2460680 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8127962 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6068856 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864238 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 39.934 0.000 0.000 -39.934 partial forces :FOR003: 3.ATOM 33.839 0.000 0.000 -33.839 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -39.934 partial forces :FCA003: 3.ATOM 0.000 0.000 -33.839 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -39.934000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -33.839000000 partial forces --------- :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 = 0.37498E+00 :EFG001: EFG = 0.68644 *10**21 V / m**2 V20 TOT/SRF= 0.59447 0.01878 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.34322 0.00000 0.00000 -0.34322 0.00000 0.00000 0.00000 -0.34322 0.00000 0.00000 -0.34322 0.00000 0.00000 0.00000 0.68644 0.00000 0.00000 0.68644 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13593E+00 :EFG002: EFG = -4.98651 *10**21 V / m**2 V20 TOT/SRF= -4.31845 -0.00351 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.49326 0.00000 0.00000 2.49326 0.00000 0.00000 0.00000 2.49326 0.00000 0.00000 2.49326 0.00000 0.00000 0.00000 -4.98651 0.00000 0.00000 -4.98651 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49474E+00 :EFG003: EFG = -0.12824 *10**21 V / m**2 V20 TOT/SRF= -0.11106 -0.02457 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06412 0.00000 0.00000 0.06412 0.00000 0.00000 0.00000 0.06412 0.00000 0.00000 0.06412 0.00000 0.00000 0.00000 -0.12824 0.00000 0.00000 -0.12824 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 420.858 0.000 0.000 -420.858 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 34.220 0.000 0.000 -34.220 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4417035E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4417035E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4647816E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4647816E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6553770E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6553770E-02 :DEN : DENSITY INTEGRALS = -5977.355952 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50793 -0.53511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04304 0.50793 -0.46490 v5,v5c,v5x -1.30447 -0.53511 -0.76936 :VZERY:v0,v0c,v0x -0.68650 0.00000 -0.68650 v5,v5c,v5x -0.68650 0.00000 -0.68650 :VZERX:v0,v0c,v0x -0.00002 0.67241 -0.67243 v5,v5c,v5x -0.00002 0.67241 -0.67243 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4684859 -3.4682808 -3.4604553 -3.4602542 -3.4582513 :EIG00006: -3.4564029 -2.9976779 -2.9973150 -2.2007211 -2.2006466 :EIG00011: -2.2002341 -2.2001315 -2.1988031 -2.1987972 -2.1986977 :EIG00016: -2.1986708 -2.1976826 -2.1976175 -0.4929961 -0.4028176 :EIG00021: 0.0064389 0.1329463 0.1750384 0.1792855 0.2436556 :EIG00026: 0.2448334 0.2521924 0.3267755 0.3586795 0.4010966 :EIG00031: 0.4120556 0.4242337 0.4741039 0.4791784 0.5767029 :EIG00036: 0.5848449 0.6447350 0.7572510 0.7839692 0.8246266 :EIG00041: 0.8406100 0.8447912 0.9293670 1.0823810 1.1010871 :EIG00046: 1.1380897 1.1641266 1.1868971 1.2090128 1.2157067 :EIG00051: 1.3561252 1.3937458 1.4897218 1.5097795 1.5212079 :EIG00056: 1.5931421 1.6059281 1.6743254 1.7062742 1.7506913 :EIG00061: 1.7909694 1.8047751 1.8568514 1.9403274 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126030 0.182996 2.00000000 :BAN00025: 25 0.164152 0.244804 2.00000000 :BAN00026: 26 0.200222 0.262662 2.00000000 :BAN00027: 27 0.251227 0.321885 2.00000000 :BAN00028: 28 0.270238 0.333021 2.00000000 :BAN00029: 29 0.277010 0.367830 2.00000000 :BAN00030: 30 0.277010 0.401097 2.00000000 :BAN00031: 31 0.360339 0.420367 1.86800639 :BAN00032: 32 0.360339 0.424234 1.71587769 :BAN00033: 33 0.396775 0.491963 0.25895614 :BAN00034: 34 0.396872 0.495305 0.15715978 :BAN00035: 35 0.461525 0.576703 0.00000000 :BAN00036: 36 0.464600 0.584845 0.00000000 :BAN00037: 37 0.621944 0.775170 0.00000000 :BAN00038: 38 0.627513 0.806068 0.00000000 :BAN00039: 39 0.707147 0.856287 0.00000000 Energy to separate low and high energystates: -0.04356 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40718 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245706 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3814 6.4333 6.3939 0.0293 2.1264 4.3070 0.0000 1.3920 1.3361 1.1994 2.4666 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4526 6.0583 -3.4267 0.0592 -0.4502 0.0058 -0.6784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0873 0.3751 0.2019 6.3346 0.3015 0.0235 0.2256 :VZZ001: EFG INSIDE SPHERE 1 = 0.759600 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813496 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2021 1.575910.0215 0.0115 0.5462 1.0296 0.0000 2.0058 2.0065 2.0043 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1366 -0.4111 0.0070 -0.6021 9.9621 -2.1992 0.0003 -2.6022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0656 0.1476 1.5690 0.1646 0.0592 0.2808 0.0113 0.3208 :VZZ002: EFG INSIDE SPHERE 2 = -4.888138 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607719 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1940 0.0000 0.0196 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9710 0.0295 -0.4257 0.0085 -0.4412 0.0019 -0.5262 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1395 0.3017 0.1890 0.0608 0.2139 0.0123 0.2237 :VZZ003: EFG INSIDE SPHERE 3 = -0.129878 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.378757208 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.363897893 Ry :2S 001: 2S -59.284429863 Ry :2PP001: 2P* -50.987131599 Ry :2P 001: 2P -50.069665184 Ry :3S 001: 3S -5.954004291 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 400.514 0.000 0.000 400.514 :1S 002: 1S -860.305799646 Ry :2S 002: 2S -108.436930254 Ry :2PP002: 2P* -96.793605684 Ry :2P 002: 2P -94.106305025 Ry :3S 002: 3S -13.194023657 Ry :3PP002: 3P* -9.282917825 Ry :3P 002: 3P -8.913846885 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.456761 0.000000 14882.995194 14888.451954 :RTO002: 2 39.264406 0.000000 34991.600342 35030.864748 :RTO003: 3 13.990816 0.000000 0.000000 13.990816 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6660992 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2448759 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8127860 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077185 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6685004 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2460680 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8127962 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6068856 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026866 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0026213 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0008036 :DIS : CHARGE DISTANCE ( 0.0026866 for atom 1 spin 1) 0.0020372 :BIG check (qbig,qrms,qtot) 0.896D-03 0.157D-02 0.204D-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 6.90432 DISTAN 0.0024718 :CHARG: CLM CHARGE TOTAL 3.07325 DISTAN 0.0008435 :REDuction and DMIX in Broyd: 1.0959 0.2000 :INFO : Dynamic rescale 0.144D+01 :INFO : Number of Memory Steps 7 Skipping 0 :INFO : Reduction 0.3860 Expected 0.4873 Next 0.8225 All 0.3651 :INFO : Bounds 0.400D+00 0.200D+00 0.122D+00 0.122D+00 :DIRM : MEMORY 7/8 RESCALE 1.439 RED 0.386 PRED 0.487 NEXT 0.822 :INFO : DMIXM and Projections 0.122D+00 0.822D+00 :DIRP : |BROYD|= 0.574D-02 |PRATT|= 0.179D-02 ANGLE= 6.8 DEGREES :DIRB : |BROYD|= 0.135D-01 |PRATT|= 0.536D-02 ANGLE= 15.9 DEGREES MSEC1 MIXING SCHEME WITH 0.122 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6688105 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2456469 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8129048 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6070430 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864209 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 20.344 0.000 0.000 -20.344 partial forces :FOR003: 3.ATOM 34.220 0.000 0.000 -34.220 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -20.344 partial forces :FCA003: 3.ATOM 0.000 0.000 -34.220 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -20.344000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -34.220000000 partial forces --------- :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 = 0.37518E+00 :EFG001: EFG = 0.74042 *10**21 V / m**2 V20 TOT/SRF= 0.64122 0.01894 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.37021 0.00000 0.00000 -0.37021 0.00000 0.00000 0.00000 -0.37021 0.00000 0.00000 -0.37021 0.00000 0.00000 0.00000 0.74042 0.00000 0.00000 0.74042 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13601E+00 :EFG002: EFG = -4.95332 *10**21 V / m**2 V20 TOT/SRF= -4.28970 -0.00305 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.47666 0.00000 0.00000 2.47666 0.00000 0.00000 0.00000 2.47666 0.00000 0.00000 2.47666 0.00000 0.00000 0.00000 -4.95332 0.00000 0.00000 -4.95332 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49456E+00 :EFG003: EFG = -0.12865 *10**21 V / m**2 V20 TOT/SRF= -0.11141 -0.02456 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06432 0.00000 0.00000 0.06432 0.00000 0.00000 0.00000 0.06432 0.00000 0.00000 0.06432 0.00000 0.00000 0.00000 -0.12865 0.00000 0.00000 -0.12865 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 389.406 0.000 0.000 -389.406 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.011 0.000 0.000 -35.011 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4421564E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4421564E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4630095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4630095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558030E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6558030E-02 :DEN : DENSITY INTEGRALS = -5977.356263 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50741 -0.53472 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04270 0.50741 -0.46471 v5,v5c,v5x -1.30324 -0.53472 -0.76853 :VZERY:v0,v0c,v0x -0.68637 0.00000 -0.68637 v5,v5c,v5x -0.68637 0.00000 -0.68637 :VZERX:v0,v0c,v0x -0.00018 0.67239 -0.67257 v5,v5c,v5x -0.00018 0.67239 -0.67257 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685620 -3.4683570 -3.4605337 -3.4603327 -3.4585205 :EIG00006: -3.4566730 -2.9974820 -2.9971188 -2.2002477 -2.2001733 :EIG00011: -2.1997598 -2.1996571 -2.1983606 -2.1983547 -2.1982551 :EIG00016: -2.1982281 -2.1972505 -2.1971854 -0.4928537 -0.4026880 :EIG00021: 0.0063712 0.1330243 0.1750794 0.1793239 0.2437324 :EIG00026: 0.2448836 0.2522712 0.3266314 0.3585738 0.4009972 :EIG00031: 0.4119614 0.4242421 0.4740875 0.4790866 0.5766605 :EIG00036: 0.5847762 0.6447887 0.7573116 0.7839034 0.8245649 :EIG00041: 0.8405741 0.8447976 0.9293434 1.0822347 1.1010702 :EIG00046: 1.1381139 1.1641181 1.1868790 1.2089572 1.2157175 :EIG00051: 1.3560844 1.3937960 1.4896747 1.5096884 1.5211860 :EIG00056: 1.5930937 1.6058858 1.6744280 1.7062374 1.7506762 :EIG00061: 1.7910296 1.8047391 1.8567957 1.9402181 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126038 0.183036 2.00000000 :BAN00025: 25 0.164146 0.244854 2.00000000 :BAN00026: 26 0.200218 0.262760 2.00000000 :BAN00027: 27 0.251295 0.321884 2.00000000 :BAN00028: 28 0.270259 0.332886 2.00000000 :BAN00029: 29 0.276974 0.367665 2.00000000 :BAN00030: 30 0.276974 0.400997 2.00000000 :BAN00031: 31 0.360301 0.420296 1.86834786 :BAN00032: 32 0.360301 0.424242 1.71467145 :BAN00033: 33 0.396667 0.491877 0.25958381 :BAN00034: 34 0.396767 0.495240 0.15739687 :BAN00035: 35 0.461399 0.576661 0.00000000 :BAN00036: 36 0.464469 0.584776 0.00000000 :BAN00037: 37 0.621870 0.775143 0.00000000 :BAN00038: 38 0.627440 0.806053 0.00000000 :BAN00039: 39 0.707063 0.856276 0.00000000 Energy to separate low and high energystates: -0.04363 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40713 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.246251 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3813 6.4333 6.3946 0.0293 2.1264 4.3067 0.0000 1.3926 1.3350 1.1991 2.4679 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4524 6.0582 -3.4269 0.0591 -0.4500 0.0058 -0.6784 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2996 0.0873 0.3749 0.2019 6.3354 0.3015 0.0235 0.2256 :VZZ001: EFG INSIDE SPHERE 1 = 0.684191 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812885 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575610.0213 0.0115 0.5461 1.0294 0.0000 2.0058 2.0065 2.0043 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4110 0.0069 -0.6036 9.9621 -2.1988 0.0003 -2.6022 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5686 0.1646 0.0591 0.2809 0.0113 0.3207 :VZZ002: EFG INSIDE SPHERE 2 = -4.897890 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607872 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3313 0.0693 0.0142 0.1372 0.1940 0.0000 0.0196 0.0205 0.0071 0.0219 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0194 -2.9707 0.0295 -0.4255 0.0085 -0.4410 0.0019 -0.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2139 0.0123 0.2237 :VZZ003: EFG INSIDE SPHERE 3 = -0.129948 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.370175183 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.365406705 Ry :2S 001: 2S -59.285281792 Ry :2PP001: 2P* -50.988073279 Ry :2P 001: 2P -50.070598729 Ry :3S 001: 3S -5.954161888 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 381.585 0.000 0.000 381.585 :1S 002: 1S -860.305699049 Ry :2S 002: 2S -108.436593563 Ry :2PP002: 2P* -96.793307010 Ry :2P 002: 2P -94.106001388 Ry :3S 002: 3S -13.193537239 Ry :3PP002: 3P* -9.282440192 Ry :3P 002: 3P -8.913371970 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.455779 0.000000 14883.013187 14888.468966 :RTO002: 2 39.256261 0.000000 34991.604415 35030.860676 :RTO003: 3 13.989354 0.000000 0.000000 13.989354 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6659256 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2454204 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8121753 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6078716 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6688105 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2456469 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8129048 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6070430 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0026948 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0021498 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0006438 :DIS : CHARGE DISTANCE ( 0.0026948 for atom 1 spin 1) 0.0018294 :BIG check (qbig,qrms,qtot) 0.898D-03 0.143D-02 0.183D-02 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.90330 DISTAN 0.0015524 :CHARG: CLM CHARGE TOTAL 3.07325 DISTAN 0.0006790 :REDuction and DMIX in Broyd: 1.0963 0.2000 :INFO : Dynamic rescale 0.149D+01 :INFO : Number of Memory Steps 8 Skipping 0 :INFO : Reduction 0.7219 Expected 0.8225 Next 0.2281 All 0.7859 :INFO : Bounds 0.155D+00 0.200D+00 0.438D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 1.495 RED 0.722 PRED 0.822 NEXT 0.228 :INFO : DMIXM and Projections 0.155D+00 0.228D+00 :DIRP : |BROYD|= 0.944D-02 |PRATT|= 0.149D-02 ANGLE= 5.9 DEGREES :DIRB : |BROYD|= 0.260D-01 |PRATT|= 0.539D-02 ANGLE= 13.7 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6694704 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126057 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076587 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864218 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 7.821 0.000 0.000 -7.821 partial forces :FOR003: 3.ATOM 35.011 0.000 0.000 -35.011 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 -7.821 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.011 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 -7.821000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.011000000 partial forces --------- :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 = 0.37488E+00 :EFG001: EFG = 0.73046 *10**21 V / m**2 V20 TOT/SRF= 0.63260 0.01834 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36523 0.00000 0.00000 -0.36523 0.00000 0.00000 0.00000 -0.36523 0.00000 0.00000 -0.36523 0.00000 0.00000 0.00000 0.73046 0.00000 0.00000 0.73046 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13596E+00 :EFG002: EFG = -4.88917 *10**21 V / m**2 V20 TOT/SRF= -4.23415 -0.00214 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44459 0.00000 0.00000 2.44459 0.00000 0.00000 0.00000 2.44459 0.00000 0.00000 2.44459 0.00000 0.00000 0.00000 -4.88917 0.00000 0.00000 -4.88917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49462E+00 :EFG003: EFG = -0.12908 *10**21 V / m**2 V20 TOT/SRF= -0.11178 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06454 0.00000 0.00000 0.06454 0.00000 0.00000 0.00000 0.06454 0.00000 0.00000 0.06454 0.00000 0.00000 0.00000 -0.12908 0.00000 0.00000 -0.12908 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 353.832 0.000 0.000 -353.832 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.443 0.000 0.000 -35.443 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428490E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428490E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4599193E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4599193E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6562655E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6562655E-02 :DEN : DENSITY INTEGRALS = -5977.320257 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50730 -0.53484 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04277 0.50730 -0.46453 v5,v5c,v5x -1.30204 -0.53484 -0.76720 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00053 0.67229 -0.67282 v5,v5c,v5x -0.00053 0.67229 -0.67282 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685883 -3.4683831 -3.4605531 -3.4603519 -3.4584794 :EIG00006: -3.4566304 -2.9967149 -2.9963509 -2.2002316 -2.2001573 :EIG00011: -2.1997428 -2.1996400 -2.1984040 -2.1983981 -2.1982983 :EIG00016: -2.1982714 -2.1973133 -2.1972481 -0.4928981 -0.4027118 :EIG00021: 0.0062028 0.1328826 0.1750575 0.1793027 0.2436997 :EIG00026: 0.2447714 0.2522355 0.3266152 0.3585929 0.4009620 :EIG00031: 0.4119464 0.4241862 0.4740391 0.4789395 0.5766648 :EIG00036: 0.5847708 0.6448082 0.7573225 0.7839644 0.8244644 :EIG00041: 0.8404883 0.8448087 0.9293494 1.0822414 1.1011175 :EIG00046: 1.1381830 1.1641107 1.1869660 1.2089039 1.2157619 :EIG00051: 1.3560506 1.3937469 1.4895668 1.5095524 1.5210960 :EIG00056: 1.5930439 1.6058259 1.6743920 1.7062262 1.7506221 :EIG00061: 1.7910619 1.8047394 1.8567336 1.9401965 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126042 0.183007 2.00000000 :BAN00025: 25 0.164041 0.244742 2.00000000 :BAN00026: 26 0.200123 0.262726 2.00000000 :BAN00027: 27 0.251234 0.321812 2.00000000 :BAN00028: 28 0.270181 0.332864 2.00000000 :BAN00029: 29 0.276908 0.367617 2.00000000 :BAN00030: 30 0.276908 0.400962 2.00000000 :BAN00031: 31 0.360251 0.420273 1.86825047 :BAN00032: 32 0.360251 0.424186 1.71516274 :BAN00033: 33 0.396666 0.491818 0.25925080 :BAN00034: 34 0.396764 0.495160 0.15733599 :BAN00035: 35 0.461410 0.576665 0.00000000 :BAN00036: 36 0.464477 0.584771 0.00000000 :BAN00037: 37 0.621884 0.775167 0.00000000 :BAN00038: 38 0.627467 0.806072 0.00000000 :BAN00039: 39 0.707094 0.856253 0.00000000 Energy to separate low and high energystates: -0.04380 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40709 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.246110 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3814 6.4333 6.3942 0.0293 2.1264 4.3069 0.0000 1.3924 1.3355 1.1993 2.4672 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4524 6.0582 -3.4269 0.0591 -0.4501 0.0058 -0.6785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2997 0.0872 0.3751 0.2018 6.3350 0.3014 0.0235 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.715736 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812855 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2018 1.575610.0213 0.0115 0.5463 1.0293 0.0000 2.0058 2.0065 2.0043 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4110 0.0069 -0.6041 9.9621 -2.1988 0.0003 -2.6031 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1474 1.5686 0.1645 0.0591 0.2809 0.0113 0.3207 :VZZ002: EFG INSIDE SPHERE 2 = -4.922942 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607768 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0194 -2.9700 0.0295 -0.4256 0.0085 -0.4411 0.0019 -0.5260 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1395 0.3016 0.1890 0.0608 0.2139 0.0123 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130180 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -93.369226222 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.366903718 Ry :2S 001: 2S -59.285796142 Ry :2PP001: 2P* -50.988713903 Ry :2P 001: 2P -50.071228041 Ry :3S 001: 3S -5.954147317 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 359.203 0.000 0.000 359.203 :1S 002: 1S -860.307194912 Ry :2S 002: 2S -108.437468285 Ry :2PP002: 2P* -96.794289365 Ry :2P 002: 2P -94.106969586 Ry :3S 002: 3S -13.193544178 Ry :3PP002: 3P* -9.282456822 Ry :3P 002: 3P -8.913381821 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457175 0.000000 14883.029412 14888.486587 :RTO002: 2 39.252823 0.000000 34991.630101 35030.882924 :RTO003: 3 13.985010 0.000000 0.000000 13.985010 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6664793 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2452777 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8121445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077682 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6694704 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126057 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076587 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015515 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0005821 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0005326 :DIS : CHARGE DISTANCE ( 0.0015515 for atom 1 spin 1) 0.0008887 :BIG check (qbig,qrms,qtot) 0.517D-03 0.711D-03 0.889D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89896 DISTAN 0.0001720 :CHARG: CLM CHARGE TOTAL 3.07324 DISTAN 0.0003542 :REDuction and DMIX in Broyd: 1.0982 0.2000 :INFO : Dynamic rescale 0.155D+01 :INFO : Number of Memory Steps 8 Skipping 1 :INFO : Reduction 0.3772 Expected 0.2281 Next 0.4642 All 0.5011 :INFO : Bounds 0.309D+00 0.200D+00 0.215D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.550 RED 0.377 PRED 0.228 NEXT 0.464 :INFO : DMIXM and Projections 0.200D+00 0.464D+00 :DIRP : |BROYD|= 0.177D-03 |PRATT|= 0.221D-03 ANGLE= 74.2 DEGREES :DIRB : |BROYD|= 0.512D-03 |PRATT|= 0.350D-02 ANGLE= 42.2 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6694916 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2449964 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8125914 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076664 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864177 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.371 0.000 0.000 5.371 partial forces :FOR003: 3.ATOM 35.443 0.000 0.000 -35.443 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 5.371 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.443 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 5.371000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.443000000 partial forces --------- :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 = 0.37487E+00 :EFG001: EFG = 0.73081 *10**21 V / m**2 V20 TOT/SRF= 0.63290 0.01834 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36540 0.00000 0.00000 -0.36540 0.00000 0.00000 0.00000 -0.36540 0.00000 0.00000 -0.36540 0.00000 0.00000 0.00000 0.73081 0.00000 0.00000 0.73081 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13596E+00 :EFG002: EFG = -4.89021 *10**21 V / m**2 V20 TOT/SRF= -4.23504 -0.00216 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44510 0.00000 0.00000 2.44510 0.00000 0.00000 0.00000 2.44510 0.00000 0.00000 2.44510 0.00000 0.00000 0.00000 -4.89021 0.00000 0.00000 -4.89021 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49463E+00 :EFG003: EFG = -0.12909 *10**21 V / m**2 V20 TOT/SRF= -0.11180 -0.02428 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06455 0.00000 0.00000 0.06455 0.00000 0.00000 0.00000 0.06455 0.00000 0.00000 0.06455 0.00000 0.00000 0.00000 -0.12909 0.00000 0.00000 -0.12909 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 354.671 0.000 0.000 -354.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.418 0.000 0.000 -35.418 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428361E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428361E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4599095E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4599095E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6562900E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6562900E-02 :DEN : DENSITY INTEGRALS = -5977.318511 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50732 -0.53486 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04279 0.50732 -0.46453 v5,v5c,v5x -1.30208 -0.53486 -0.76723 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00053 0.67229 -0.67282 v5,v5c,v5x -0.00053 0.67229 -0.67282 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4686170 -3.4684118 -3.4605820 -3.4603808 -3.4585123 :EIG00006: -3.4566633 -2.9967266 -2.9963626 -2.2002345 -2.2001602 :EIG00011: -2.1997456 -2.1996429 -2.1984057 -2.1983998 -2.1983001 :EIG00016: -2.1982731 -2.1973146 -2.1972494 -0.4929039 -0.4027167 :EIG00021: 0.0062035 0.1328700 0.1750410 0.1792861 0.2436910 :EIG00026: 0.2447492 0.2522266 0.3265962 0.3585685 0.4009424 :EIG00031: 0.4119232 0.4241605 0.4740132 0.4789357 0.5766549 :EIG00036: 0.5847585 0.6448049 0.7573112 0.7839607 0.8244660 :EIG00041: 0.8404889 0.8448036 0.9293479 1.0822492 1.1011191 :EIG00046: 1.1381835 1.1641104 1.1869673 1.2089060 1.2157618 :EIG00051: 1.3560508 1.3937442 1.4895667 1.5095528 1.5210950 :EIG00056: 1.5930448 1.6058250 1.6743854 1.7062257 1.7506183 :EIG00061: 1.7910568 1.8047371 1.8567316 1.9402006 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126040 0.182992 2.00000000 :BAN00025: 25 0.164031 0.244720 2.00000000 :BAN00026: 26 0.200118 0.262715 2.00000000 :BAN00027: 27 0.251220 0.321789 2.00000000 :BAN00028: 28 0.270164 0.332844 2.00000000 :BAN00029: 29 0.276887 0.367599 2.00000000 :BAN00030: 30 0.276887 0.400942 2.00000000 :BAN00031: 31 0.360226 0.420250 1.86826111 :BAN00032: 32 0.360226 0.424160 1.71519282 :BAN00033: 33 0.396640 0.491805 0.25921951 :BAN00034: 34 0.396736 0.495149 0.15732656 :BAN00035: 35 0.461393 0.576655 0.00000000 :BAN00036: 36 0.464457 0.584758 0.00000000 :BAN00037: 37 0.621884 0.775167 0.00000000 :BAN00038: 38 0.627468 0.806069 0.00000000 :BAN00039: 39 0.707087 0.856249 0.00000000 Energy to separate low and high energystates: -0.04380 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40707 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.246290 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3814 6.4333 6.3944 0.0293 2.1264 4.3069 0.0000 1.3924 1.3355 1.1993 2.4673 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0582 -3.4269 0.0591 -0.4501 0.0058 -0.6785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2997 0.0872 0.3751 0.2018 6.3352 0.3014 0.0235 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.713696 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812807 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2018 1.575510.0213 0.0115 0.5462 1.0293 0.0000 2.0058 2.0065 2.0043 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4110 0.0069 -0.6041 9.9621 -2.1988 0.0003 -2.6030 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1474 1.5686 0.1645 0.0591 0.2808 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.922389 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607730 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0194 -2.9700 0.0295 -0.4256 0.0085 -0.4411 0.0019 -0.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1395 0.3016 0.1889 0.0608 0.2138 0.0123 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130171 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -93.370061014 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.366950754 Ry :2S 001: 2S -59.285844887 Ry :2PP001: 2P* -50.988762842 Ry :2P 001: 2P -50.071276959 Ry :3S 001: 3S -5.954178572 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 359.702 0.000 0.000 359.702 :1S 002: 1S -860.307178417 Ry :2S 002: 2S -108.437460044 Ry :2PP002: 2P* -96.794279774 Ry :2P 002: 2P -94.106960171 Ry :3S 002: 3S -13.193545902 Ry :3PP002: 3P* -9.282458558 Ry :3P 002: 3P -8.913383685 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457215 0.000000 14883.029693 14888.486908 :RTO002: 2 39.252943 0.000000 34991.629733 35030.882676 :RTO003: 3 13.985102 0.000000 0.000000 13.985102 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6662876 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2454582 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8120970 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077310 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6694916 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2449964 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8125914 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076664 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015230 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0006046 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0004933 :DIS : CHARGE DISTANCE ( 0.0015230 for atom 1 spin 1) 0.0008736 :BIG check (qbig,qrms,qtot) 0.508D-03 0.699D-03 0.874D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89882 DISTAN 0.0001675 :CHARG: CLM CHARGE TOTAL 3.07324 DISTAN 0.0003371 :REDuction and DMIX in Broyd: 1.0983 0.2000 :INFO : Dynamic rescale 0.162D+01 :INFO : Number of Memory Steps 8 Skipping 2 :INFO : Reduction 0.9627 Expected 0.4642 Next 0.1525 All 0.9518 :INFO : Bounds 0.210D+00 0.200D+00 0.656D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 1.619 RED 0.963 PRED 0.464 NEXT 0.153 :INFO : DMIXM and Projections 0.200D+00 0.153D+00 :DIRP : |BROYD|= 0.758D-03 |PRATT|= 0.225D-03 ANGLE= 35.3 DEGREES :DIRB : |BROYD|= 0.530D-02 |PRATT|= 0.333D-02 ANGLE= 28.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6695963 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451156 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123455 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077407 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864178 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 5.031 0.000 0.000 5.031 partial forces :FOR003: 3.ATOM 35.418 0.000 0.000 -35.418 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 5.031 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.418 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 5.031000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.418000000 partial forces --------- :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 = 0.37487E+00 :EFG001: EFG = 0.72842 *10**21 V / m**2 V20 TOT/SRF= 0.63083 0.01848 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36421 0.00000 0.00000 -0.36421 0.00000 0.00000 0.00000 -0.36421 0.00000 0.00000 -0.36421 0.00000 0.00000 0.00000 0.72842 0.00000 0.00000 0.72842 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13590E+00 :EFG002: EFG = -4.89613 *10**21 V / m**2 V20 TOT/SRF= -4.24017 -0.00231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44806 0.00000 0.00000 2.44806 0.00000 0.00000 0.00000 2.44806 0.00000 0.00000 2.44806 0.00000 0.00000 0.00000 -4.89613 0.00000 0.00000 -4.89613 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12941 *10**21 V / m**2 V20 TOT/SRF= -0.11207 -0.02438 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06471 0.00000 0.00000 0.06471 0.00000 0.00000 0.00000 0.06471 0.00000 0.00000 0.06471 0.00000 0.00000 0.00000 -0.12941 0.00000 0.00000 -0.12941 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.484 0.000 0.000 -356.484 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.398 0.000 0.000 -35.398 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428162E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428162E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594419E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594419E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6567590E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6567590E-02 :DEN : DENSITY INTEGRALS = -5977.312092 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50734 -0.53477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04286 0.50734 -0.46448 v5,v5c,v5x -1.30211 -0.53477 -0.76734 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00054 0.67229 -0.67283 v5,v5c,v5x -0.00054 0.67229 -0.67283 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685674 -3.4683624 -3.4605376 -3.4603365 -3.4584882 :EIG00006: -3.4566404 -2.9969006 -2.9965368 -2.2003106 -2.2002362 :EIG00011: -2.1998213 -2.1997186 -2.1984752 -2.1984693 -2.1983695 :EIG00016: -2.1983426 -2.1973818 -2.1973166 -0.4929413 -0.4027645 :EIG00021: 0.0062163 0.1328914 0.1750358 0.1792807 0.2436655 :EIG00026: 0.2447978 0.2522007 0.3266202 0.3585862 0.4009663 :EIG00031: 0.4119514 0.4242126 0.4740647 0.4789387 0.5766511 :EIG00036: 0.5847489 0.6448004 0.7573175 0.7839771 0.8244851 :EIG00041: 0.8405040 0.8447815 0.9293514 1.0822688 1.1011251 :EIG00046: 1.1381879 1.1641109 1.1870186 1.2089178 1.2157624 :EIG00051: 1.3560365 1.3937179 1.4895675 1.5095416 1.5210913 :EIG00056: 1.5930607 1.6058314 1.6743818 1.7062413 1.7506285 :EIG00061: 1.7910427 1.8047512 1.8567516 1.9402118 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126019 0.182987 2.00000000 :BAN00025: 25 0.164029 0.244768 2.00000000 :BAN00026: 26 0.200108 0.262689 2.00000000 :BAN00027: 27 0.251220 0.321830 2.00000000 :BAN00028: 28 0.270189 0.332868 2.00000000 :BAN00029: 29 0.276924 0.367617 2.00000000 :BAN00030: 30 0.276924 0.400966 2.00000000 :BAN00031: 31 0.360265 0.420276 1.86832619 :BAN00032: 32 0.360265 0.424213 1.71494203 :BAN00033: 33 0.396671 0.491815 0.25934003 :BAN00034: 34 0.396768 0.495162 0.15739175 :BAN00035: 35 0.461424 0.576651 0.00000000 :BAN00036: 36 0.464492 0.584749 0.00000000 :BAN00037: 37 0.621913 0.775181 0.00000000 :BAN00038: 38 0.627492 0.806076 0.00000000 :BAN00039: 39 0.707094 0.856250 0.00000000 Energy to separate low and high energystates: -0.04378 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40711 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245897 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3814 6.4333 6.3940 0.0293 2.1264 4.3069 0.0000 1.3924 1.3352 1.1990 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0582 -3.4269 0.0591 -0.4501 0.0058 -0.6785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2997 0.0872 0.3751 0.2018 6.3349 0.3014 0.0235 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.703280 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813079 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2018 1.575710.0213 0.0115 0.5463 1.0294 0.0000 2.0058 2.0065 2.0043 4.0047 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0069 -0.6040 9.9621 -2.1988 0.0003 -2.6026 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1474 1.5690 0.1645 0.0591 0.2809 0.0113 0.3207 :VZZ002: EFG INSIDE SPHERE 2 = -4.919728 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607736 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9702 0.0295 -0.4256 0.0085 -0.4411 0.0019 -0.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1395 0.3016 0.1890 0.0608 0.2138 0.0123 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130178 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.371591555 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367145068 Ry :2S 001: 2S -59.285955833 Ry :2PP001: 2P* -50.988887344 Ry :2P 001: 2P -50.071400232 Ry :3S 001: 3S -5.954137160 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 360.834 0.000 0.000 360.834 :1S 002: 1S -860.307228878 Ry :2S 002: 2S -108.437528852 Ry :2PP002: 2P* -96.794346364 Ry :2P 002: 2P -94.107027046 Ry :3S 002: 3S -13.193614191 Ry :3PP002: 3P* -9.282527643 Ry :3P 002: 3P -8.913453050 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.456902 0.000000 14883.032338 14888.489240 :RTO002: 2 39.254495 0.000000 34991.629026 35030.883520 :RTO003: 3 13.986295 0.000000 0.000000 13.986295 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6665162 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450665 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123696 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077358 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6695963 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451156 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123455 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077407 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0002284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000692 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001468 :DIS : CHARGE DISTANCE ( 0.0002284 for atom 1 spin 1) 0.0001481 :BIG check (qbig,qrms,qtot) 0.761D-04 0.114D-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 6.89695 DISTAN 0.0000773 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0000650 :REDuction and DMIX in Broyd: 1.0997 0.2000 :INFO : Dynamic rescale 0.179D+01 :INFO : Number of Memory Steps 8 Skipping 3 :INFO : Reduction 0.3537 Expected 0.1525 Next 0.5546 All 0.1952 :INFO : Bounds 0.400D+00 0.200D+00 0.180D+00 0.180D+00 :DIRM : MEMORY 8/8 RESCALE 1.794 RED 0.354 PRED 0.153 NEXT 0.555 :INFO : DMIXM and Projections 0.180D+00 0.555D+00 :DIRP : |BROYD|= 0.528D-03 |PRATT|= 0.104D-03 ANGLE= 23.3 DEGREES :DIRB : |BROYD|= 0.128D-02 |PRATT|= 0.587D-03 ANGLE= 34.3 DEGREES MSEC1 MIXING SCHEME WITH 0.180 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696604 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451308 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123034 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077356 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864212 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.350 0.000 0.000 4.350 partial forces :FOR003: 3.ATOM 35.398 0.000 0.000 -35.398 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 4.350 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.398 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.350000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.398000000 partial forces --------- :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 = 0.37484E+00 :EFG001: EFG = 0.72488 *10**21 V / m**2 V20 TOT/SRF= 0.62777 0.01846 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36244 0.00000 0.00000 -0.36244 0.00000 0.00000 0.00000 -0.36244 0.00000 0.00000 -0.36244 0.00000 0.00000 0.00000 0.72488 0.00000 0.00000 0.72488 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13590E+00 :EFG002: EFG = -4.89940 *10**21 V / m**2 V20 TOT/SRF= -4.24300 -0.00236 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44970 0.00000 0.00000 2.44970 0.00000 0.00000 0.00000 2.44970 0.00000 0.00000 2.44970 0.00000 0.00000 0.00000 -4.89940 0.00000 0.00000 -4.89940 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49466E+00 :EFG003: EFG = -0.12948 *10**21 V / m**2 V20 TOT/SRF= -0.11213 -0.02440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06474 0.00000 0.00000 0.06474 0.00000 0.00000 0.00000 0.06474 0.00000 0.00000 0.06474 0.00000 0.00000 0.00000 -0.12948 0.00000 0.00000 -0.12948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.816 0.000 0.000 -358.816 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.319 0.000 0.000 -35.319 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428057E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428057E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4593736E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4593736E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569289E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569289E-02 :DEN : DENSITY INTEGRALS = -5977.312847 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50737 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04290 0.50737 -0.46447 v5,v5c,v5x -1.30207 -0.53478 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67283 v5,v5c,v5x -0.00055 0.67229 -0.67283 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685589 -3.4683538 -3.4605288 -3.4603277 -3.4584672 :EIG00006: -3.4566193 -2.9969612 -2.9965975 -2.2003330 -2.2002586 :EIG00011: -2.1998437 -2.1997409 -2.1984949 -2.1984890 -2.1983893 :EIG00016: -2.1983624 -2.1974006 -2.1973354 -0.4929558 -0.4027768 :EIG00021: 0.0062194 0.1328819 0.1750292 0.1792742 0.2436555 :EIG00026: 0.2447924 0.2521906 0.3266304 0.3585928 0.4009727 :EIG00031: 0.4119576 0.4242134 0.4740677 0.4789436 0.5766545 :EIG00036: 0.5847529 0.6447972 0.7573114 0.7839860 0.8244882 :EIG00041: 0.8405050 0.8447767 0.9293526 1.0822807 1.1011248 :EIG00046: 1.1381846 1.1641123 1.1870308 1.2089252 1.2157629 :EIG00051: 1.3560365 1.3937089 1.4895676 1.5095439 1.5210886 :EIG00056: 1.5930618 1.6058308 1.6743675 1.7062436 1.7506263 :EIG00061: 1.7910315 1.8047539 1.8567553 1.9402187 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126017 0.182981 2.00000000 :BAN00025: 25 0.164026 0.244763 2.00000000 :BAN00026: 26 0.200105 0.262677 2.00000000 :BAN00027: 27 0.251211 0.321828 2.00000000 :BAN00028: 28 0.270183 0.332877 2.00000000 :BAN00029: 29 0.276925 0.367628 2.00000000 :BAN00030: 30 0.276925 0.400973 2.00000000 :BAN00031: 31 0.360267 0.420280 1.86831624 :BAN00032: 32 0.360267 0.424213 1.71501720 :BAN00033: 33 0.396679 0.491820 0.25929343 :BAN00034: 34 0.396775 0.495166 0.15737946 :BAN00035: 35 0.461436 0.576655 0.00000000 :BAN00036: 36 0.464504 0.584753 0.00000000 :BAN00037: 37 0.621923 0.775186 0.00000000 :BAN00038: 38 0.627502 0.806076 0.00000000 :BAN00039: 39 0.707099 0.856249 0.00000000 Energy to separate low and high energystates: -0.04378 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40711 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245841 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3814 6.4333 6.3939 0.0293 2.1264 4.3069 0.0000 1.3923 1.3353 1.1990 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0582 -3.4269 0.0591 -0.4502 0.0058 -0.6785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2997 0.0872 0.3751 0.2018 6.3348 0.3014 0.0235 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.708140 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813124 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575710.0213 0.0115 0.5464 1.0294 0.0000 2.0058 2.0065 2.0043 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0069 -0.6039 9.9621 -2.1989 0.0003 -2.6027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1474 1.5690 0.1645 0.0591 0.2808 0.0113 0.3207 :VZZ002: EFG INSIDE SPHERE 2 = -4.918908 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607725 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9702 0.0295 -0.4256 0.0085 -0.4411 0.0019 -0.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1395 0.3016 0.1890 0.0608 0.2138 0.0123 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130183 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000006 :SUM : SUM OF EIGENVALUES = -93.372190798 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367032695 Ry :2S 001: 2S -59.285889067 Ry :2PP001: 2P* -50.988814396 Ry :2P 001: 2P -50.071327838 Ry :3S 001: 3S -5.954122416 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 362.237 0.000 0.000 362.237 :1S 002: 1S -860.307213401 Ry :2S 002: 2S -108.437531605 Ry :2PP002: 2P* -96.794346187 Ry :2P 002: 2P -94.107027252 Ry :3S 002: 3S -13.193635381 Ry :3PP002: 3P* -9.282548610 Ry :3P 002: 3P -8.913474161 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457021 0.000000 14883.030948 14888.487969 :RTO002: 2 39.254917 0.000000 34991.628368 35030.883285 :RTO003: 3 13.986694 0.000000 0.000000 13.986694 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6665692 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450105 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8124134 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077247 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99687 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696604 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451308 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123034 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077356 :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 = 0.0000919 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000484 :DIS : CHARGE DISTANCE ( 0.0001559 for atom 1 spin 1) 0.0000987 :BIG check (qbig,qrms,qtot) 0.520D-04 0.765D-04 0.987D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89689 DISTAN 0.0000368 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0000336 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.204D+01 :INFO : Number of Memory Steps 8 Skipping 4 :INFO : Reduction 0.4968 Expected 0.5546 Next 0.2529 All 0.5157 :INFO : Bounds 0.350D+00 0.200D+00 0.395D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.040 RED 0.497 PRED 0.555 NEXT 0.253 :INFO : DMIXM and Projections 0.200D+00 0.253D+00 :DIRP : |BROYD|= 0.183D-03 |PRATT|= 0.621D-04 ANGLE= 22.8 DEGREES :DIRB : |BROYD|= 0.698D-03 |PRATT|= 0.337D-03 ANGLE= 63.5 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696626 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451005 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123268 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077414 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864207 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.421 0.000 0.000 3.421 partial forces :FOR003: 3.ATOM 35.319 0.000 0.000 -35.319 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 3.421 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.319 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 3.421000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.319000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72368 *10**21 V / m**2 V20 TOT/SRF= 0.62672 0.01846 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36184 0.00000 0.00000 -0.36184 0.00000 0.00000 0.00000 -0.36184 0.00000 0.00000 -0.36184 0.00000 0.00000 0.00000 0.72368 0.00000 0.00000 0.72368 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13591E+00 :EFG002: EFG = -4.89701 *10**21 V / m**2 V20 TOT/SRF= -4.24093 -0.00233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44850 0.00000 0.00000 2.44850 0.00000 0.00000 0.00000 2.44850 0.00000 0.00000 2.44850 0.00000 0.00000 0.00000 -4.89701 0.00000 0.00000 -4.89701 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12950 *10**21 V / m**2 V20 TOT/SRF= -0.11215 -0.02440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12950 0.00000 0.00000 -0.12950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.937 0.000 0.000 -356.937 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.372 0.000 0.000 -35.372 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428080E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428080E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592502E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592502E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570425E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570425E-02 :DEN : DENSITY INTEGRALS = -5977.313675 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50734 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50734 -0.46445 v5,v5c,v5x -1.30206 -0.53478 -0.76729 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.04545 0.04545 0.07143 1 :RKM : MATRIX SIZE 604LOs: 58 RKM= 7.99 WEIGHT= 8.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685713 -3.4683662 -3.4605414 -3.4603403 -3.4584772 :EIG00006: -3.4566294 -2.9969780 -2.9966143 -2.2002937 -2.2002194 :EIG00011: -2.1998044 -2.1997017 -2.1984578 -2.1984519 -2.1983522 :EIG00016: -2.1983252 -2.1973642 -2.1972990 -0.4929418 -0.4027621 :EIG00021: 0.0062183 0.1328836 0.1750337 0.1792787 0.2436641 :EIG00026: 0.2447871 0.2521992 0.3266243 0.3585887 0.4009673 :EIG00031: 0.4119520 0.4242042 0.4740574 0.4789408 0.5766560 :EIG00036: 0.5847526 0.6448051 0.7573142 0.7839871 0.8244865 :EIG00041: 0.8405046 0.8447818 0.9293550 1.0822750 1.1011266 :EIG00046: 1.1381890 1.1641162 1.1870343 1.2089267 1.2157680 :EIG00051: 1.3560384 1.3937163 1.4895669 1.5095416 1.5210895 :EIG00056: 1.5930612 1.6058306 1.6743750 1.7062442 1.7506273 :EIG00061: 1.7910376 1.8047549 1.8567538 1.9402148 ******************************************************** :KPT : NUMBER OF K-POINTS: 84 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.126023 0.182985 2.00000000 :BAN00025: 25 0.164028 0.244758 2.00000000 :BAN00026: 26 0.200108 0.262686 2.00000000 :BAN00027: 27 0.251215 0.321823 2.00000000 :BAN00028: 28 0.270183 0.332871 2.00000000 :BAN00029: 29 0.276921 0.367621 2.00000000 :BAN00030: 30 0.276921 0.400967 2.00000000 :BAN00031: 31 0.360261 0.420275 1.86830181 :BAN00032: 32 0.360261 0.424204 1.71504514 :BAN00033: 33 0.396672 0.491816 0.25928181 :BAN00034: 34 0.396769 0.495163 0.15737124 :BAN00035: 35 0.461429 0.576656 0.00000000 :BAN00036: 36 0.464496 0.584753 0.00000000 :BAN00037: 37 0.621923 0.775188 0.00000000 :BAN00038: 38 0.627502 0.806080 0.00000000 :BAN00039: 39 0.707097 0.856252 0.00000000 Energy to separate low and high energystates: -0.04378 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40711 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245928 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3814 6.4333 6.3940 0.0293 2.1264 4.3069 0.0000 1.3924 1.3353 1.1993 2.4671 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0582 -3.4269 0.0591 -0.4501 0.0058 -0.6785 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2997 0.0872 0.3751 0.2018 6.3348 0.3014 0.0235 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.709259 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813055 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2018 1.575710.0213 0.0115 0.5463 1.0294 0.0000 2.0058 2.0065 2.0043 4.0048 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0069 -0.6039 9.9621 -2.1988 0.0003 -2.6027 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1474 1.5690 0.1645 0.0591 0.2808 0.0113 0.3207 :VZZ002: EFG INSIDE SPHERE 2 = -4.919682 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607728 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0693 0.0142 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0295 -0.4256 0.0085 -0.4411 0.0019 -0.5261 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1395 0.3016 0.1890 0.0608 0.2138 0.0123 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130190 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -93.371592694 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367086205 Ry :2S 001: 2S -59.285928323 Ry :2PP001: 2P* -50.988855908 Ry :2P 001: 2P -50.071369142 Ry :3S 001: 3S -5.954135118 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.100 0.000 0.000 361.100 :1S 002: 1S -860.307193855 Ry :2S 002: 2S -108.437503655 Ry :2PP002: 2P* -96.794319807 Ry :2P 002: 2P -94.107000665 Ry :3S 002: 3S -13.193595213 Ry :3PP002: 3P* -9.282508952 Ry :3P 002: 3P -8.913434557 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457008 0.000000 14883.031526 14888.488534 :RTO002: 2 39.254224 0.000000 34991.628592 35030.882816 :RTO003: 3 13.986792 0.000000 0.000000 13.986792 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6665196 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450969 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123445 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077289 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696626 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451005 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123268 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077414 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001600 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000226 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000207 :DIS : CHARGE DISTANCE ( 0.0001600 for atom 1 spin 1) 0.0000678 :BIG check (qbig,qrms,qtot) 0.533D-04 0.665D-04 0.678D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89661 DISTAN 0.0000134 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0000349 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.239D+01 :INFO : Number of Memory Steps 8 Skipping 5 :INFO : Reduction 0.7778 Expected 0.2529 Next 0.1655 All 1.0166 :INFO : Bounds 0.200D+00 0.200D+00 0.604D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 2.389 RED 0.778 PRED 0.253 NEXT 0.166 :INFO : DMIXM and Projections 0.200D+00 0.166D+00 :DIRP : |BROYD|= 0.635D-04 |PRATT|= 0.265D-04 ANGLE= 38.3 DEGREES :DIRB : |BROYD|= 0.224D-03 |PRATT|= 0.345D-03 ANGLE= 26.4 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696642 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450937 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123359 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077383 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864211 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.163 0.000 0.000 4.163 partial forces :FOR003: 3.ATOM 35.372 0.000 0.000 -35.372 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 4.163 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.372 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 4.163000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.372000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72314 *10**21 V / m**2 V20 TOT/SRF= 0.62626 0.01845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36157 0.00000 0.00000 -0.36157 0.00000 0.00000 0.00000 -0.36157 0.00000 0.00000 -0.36157 0.00000 0.00000 0.00000 0.72314 0.00000 0.00000 0.72314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13591E+00 :EFG002: EFG = -4.89660 *10**21 V / m**2 V20 TOT/SRF= -4.24058 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44830 0.00000 0.00000 2.44830 0.00000 0.00000 0.00000 2.44830 0.00000 0.00000 2.44830 0.00000 0.00000 0.00000 -4.89660 0.00000 0.00000 -4.89660 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12951 *10**21 V / m**2 V20 TOT/SRF= -0.11216 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12951 0.00000 0.00000 -0.12951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.740 0.000 0.000 -356.740 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.374 0.000 0.000 -35.374 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428053E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428053E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592323E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592323E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570817E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570817E-02 :DEN : DENSITY INTEGRALS = -5977.314613 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50734 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50734 -0.46445 v5,v5c,v5x -1.30206 -0.53478 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685468 -3.4685468 -3.4603529 -3.4603529 -3.4584908 :EIG00006: -3.4566019 -2.9969878 -2.9966160 -2.2002758 -2.2002225 :EIG00011: -2.1998004 -2.1996474 -2.1984586 -2.1984586 -2.1983271 :EIG00016: -2.1983271 -2.1973362 -2.1972992 -0.4954952 -0.4023167 :EIG00021: 0.0012104 0.1328871 0.1795027 0.1795027 0.2433571 :EIG00026: 0.2523917 0.2523917 0.3259285 0.3562968 0.4123465 :EIG00031: 0.4123465 0.4259287 0.4744825 0.4769621 0.5993422 :EIG00036: 0.5993422 0.6129326 0.7584831 0.7764181 0.8267202 :EIG00041: 0.8267202 0.8285012 0.9278568 1.0831100 1.1342811 :EIG00046: 1.1342811 1.1662456 1.2005393 1.2168161 1.2168161 :EIG00051: 1.3280623 1.3715705 1.5024565 1.5053313 1.5053313 :EIG00056: 1.6298315 1.6298315 1.6603357 1.7201547 1.7201547 :EIG00061: 1.7578960 1.7819786 1.8201471 1.9567333 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127059 0.186053 2.00000000 :BAN00025: 25 0.162861 0.245595 2.00000000 :BAN00026: 26 0.198675 0.271205 2.00000000 :BAN00027: 27 0.249517 0.325216 2.00000000 :BAN00028: 28 0.270204 0.337231 2.00000000 :BAN00029: 29 0.275981 0.365787 2.00000000 :BAN00030: 30 0.275981 0.414711 1.99677366 :BAN00031: 31 0.359053 0.422628 1.85595841 :BAN00032: 32 0.359053 0.425929 1.69967705 :BAN00033: 33 0.396567 0.495978 0.27660966 :BAN00034: 34 0.397577 0.505233 0.17098122 :BAN00035: 35 0.458530 0.599342 0.00000000 :BAN00036: 36 0.462173 0.599358 0.00000000 :BAN00037: 37 0.612933 0.789506 0.00000000 :BAN00038: 38 0.625205 0.821043 0.00000000 :BAN00039: 39 0.705064 0.877781 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244479 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4711 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3333 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.488462 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813396 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965672 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -93.371311515 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367056753 Ry :2S 001: 2S -59.285909441 Ry :2PP001: 2P* -50.988835530 Ry :2P 001: 2P -50.071348898 Ry :3S 001: 3S -5.954130515 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 360.978 0.000 0.000 360.978 :1S 002: 1S -860.307187874 Ry :2S 002: 2S -108.437497716 Ry :2PP002: 2P* -96.794313901 Ry :2P 002: 2P -94.106994755 Ry :3S 002: 3S -13.193587763 Ry :3PP002: 3P* -9.282501531 Ry :3P 002: 3P -8.913427120 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457744 0.000000 14883.031192 14888.488937 :RTO002: 2 39.254766 0.000000 34991.628616 35030.883382 :RTO003: 3 13.986845 0.000000 0.000000 13.986845 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682468 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436481 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126850 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079736 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696642 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450937 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123359 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077383 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012010 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003276 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002184 :DIS : CHARGE DISTANCE ( 0.0012010 for atom 1 spin 1) 0.0005823 :BIG check (qbig,qrms,qtot) 0.400D-03 0.516D-03 0.582D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89659 DISTAN 0.0002248 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003875 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.300D+01 :INFO : Number of Memory Steps 8 Skipping 6 :INFO : Reduction 14.2172 Expected 0.1655 Next 0.0198 All 11.1762 :INFO : Bounds 0.100D+00 0.200D+00 0.504D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 2.996 RED 14.217 PRED 0.166 NEXT 0.020 :INFO : DMIXM and Projections 0.100D+00 0.198D-01 :DIRP : |BROYD|= 0.950D-04 |PRATT|= 0.279D-03 ANGLE= 95.9 DEGREES :DIRB : |BROYD|= 0.211D-03 |PRATT|= 0.193D-02 ANGLE= 76.1 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696698 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450944 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123344 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077363 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.238 0.000 0.000 4.238 partial forces :FOR003: 3.ATOM 35.374 0.000 0.000 -35.374 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 4.238 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.374 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.238000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.374000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72210 *10**21 V / m**2 V20 TOT/SRF= 0.62536 0.01845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36105 0.00000 0.00000 -0.36105 0.00000 0.00000 0.00000 -0.36105 0.00000 0.00000 -0.36105 0.00000 0.00000 0.00000 0.72210 0.00000 0.00000 0.72210 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13591E+00 :EFG002: EFG = -4.89710 *10**21 V / m**2 V20 TOT/SRF= -4.24102 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44855 0.00000 0.00000 2.44855 0.00000 0.00000 0.00000 2.44855 0.00000 0.00000 2.44855 0.00000 0.00000 0.00000 -4.89710 0.00000 0.00000 -4.89710 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12950 *10**21 V / m**2 V20 TOT/SRF= -0.11215 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12950 0.00000 0.00000 -0.12950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 357.185 0.000 0.000 -357.185 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.359 0.000 0.000 -35.359 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428025E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428025E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592562E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592562E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570628E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570628E-02 :DEN : DENSITY INTEGRALS = -5977.314161 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50735 -0.53479 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50735 -0.46445 v5,v5c,v5x -1.30206 -0.53479 -0.76727 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685517 -3.4685517 -3.4603578 -3.4603578 -3.4584907 :EIG00006: -3.4566018 -2.9969850 -2.9966132 -2.2002846 -2.2002313 :EIG00011: -2.1998092 -2.1996562 -2.1984670 -2.1984670 -2.1983356 :EIG00016: -2.1983356 -2.1973445 -2.1973075 -0.4954983 -0.4023193 :EIG00021: 0.0012098 0.1328824 0.1794997 0.1794997 0.2433510 :EIG00026: 0.2523892 0.2523892 0.3259277 0.3562954 0.4123443 :EIG00031: 0.4123443 0.4259228 0.4744768 0.4769623 0.5993412 :EIG00036: 0.5993412 0.6129302 0.7584790 0.7764179 0.8267198 :EIG00041: 0.8267198 0.8285008 0.9278561 1.0831123 1.1342802 :EIG00046: 1.1342802 1.1662445 1.2005393 1.2168147 1.2168147 :EIG00051: 1.3280625 1.3715691 1.5024552 1.5053316 1.5053316 :EIG00056: 1.6298319 1.6298319 1.6603316 1.7201529 1.7201529 :EIG00061: 1.7578962 1.7819769 1.8201463 1.9567350 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127059 0.186050 2.00000000 :BAN00025: 25 0.162859 0.245592 2.00000000 :BAN00026: 26 0.198673 0.271202 2.00000000 :BAN00027: 27 0.249514 0.325211 2.00000000 :BAN00028: 28 0.270201 0.337230 2.00000000 :BAN00029: 29 0.275977 0.365785 2.00000000 :BAN00030: 30 0.275977 0.414709 1.99677232 :BAN00031: 31 0.359049 0.422626 1.85594894 :BAN00032: 32 0.359049 0.425923 1.69971528 :BAN00033: 33 0.396565 0.495977 0.27658946 :BAN00034: 34 0.397574 0.505231 0.17097400 :BAN00035: 35 0.458529 0.599341 0.00000000 :BAN00036: 36 0.462171 0.599357 0.00000000 :BAN00037: 37 0.612930 0.789506 0.00000000 :BAN00038: 38 0.625205 0.821042 0.00000000 :BAN00039: 39 0.705064 0.877779 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40682 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244499 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3306 1.1986 2.4710 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0592 -0.4501 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3332 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.490371 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813395 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965609 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607967 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130146 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.371590044 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367043393 Ry :2S 001: 2S -59.285903173 Ry :2PP001: 2P* -50.988828235 Ry :2P 001: 2P -50.071341696 Ry :3S 001: 3S -5.954133550 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.244 0.000 0.000 361.244 :1S 002: 1S -860.307196201 Ry :2S 002: 2S -108.437507022 Ry :2PP002: 2P* -96.794323043 Ry :2P 002: 2P -94.107003918 Ry :3S 002: 3S -13.193597007 Ry :3PP002: 3P* -9.282510634 Ry :3P 002: 3P -8.913436159 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457769 0.000000 14883.030987 14888.488756 :RTO002: 2 39.254885 0.000000 34991.628650 35030.883535 :RTO003: 3 13.986830 0.000000 0.000000 13.986830 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682230 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436673 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126845 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079667 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696698 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450944 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123344 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077363 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011863 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003207 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002126 :DIS : CHARGE DISTANCE ( 0.0011863 for atom 1 spin 1) 0.0005732 :BIG check (qbig,qrms,qtot) 0.395D-03 0.509D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89667 DISTAN 0.0002248 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003838 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.328D+01 :INFO : Number of Memory Steps 8 Skipping 7 :INFO : Reduction 0.9951 Expected 0.0198 Next 0.0164 All 0.9907 :INFO : Bounds 0.101D+00 0.200D+00 0.610D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 3.279 RED 0.995 PRED 0.020 NEXT 0.016 :INFO : DMIXM and Projections 0.101D+00 0.164D-01 :DIRP : |BROYD|= 0.118D-03 |PRATT|= 0.308D-03 ANGLE= 81.8 DEGREES :DIRB : |BROYD|= 0.251D-03 |PRATT|= 0.193D-02 ANGLE= 115.3 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696611 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450953 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123352 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077389 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.059 0.000 0.000 4.059 partial forces :FOR003: 3.ATOM 35.359 0.000 0.000 -35.359 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 4.059 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.359 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.059000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.359000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72416 *10**21 V / m**2 V20 TOT/SRF= 0.62714 0.01846 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36208 0.00000 0.00000 -0.36208 0.00000 0.00000 0.00000 -0.36208 0.00000 0.00000 -0.36208 0.00000 0.00000 0.00000 0.72416 0.00000 0.00000 0.72416 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13591E+00 :EFG002: EFG = -4.89656 *10**21 V / m**2 V20 TOT/SRF= -4.24055 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44828 0.00000 0.00000 2.44828 0.00000 0.00000 0.00000 2.44828 0.00000 0.00000 2.44828 0.00000 0.00000 0.00000 -4.89656 0.00000 0.00000 -4.89656 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12951 *10**21 V / m**2 V20 TOT/SRF= -0.11216 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12951 0.00000 0.00000 -0.12951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.854 0.000 0.000 -356.854 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.369 0.000 0.000 -35.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428092E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428092E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592386E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592386E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570758E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570758E-02 :DEN : DENSITY INTEGRALS = -5977.314776 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50734 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50734 -0.46445 v5,v5c,v5x -1.30206 -0.53478 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685442 -3.4685442 -3.4603503 -3.4603503 -3.4584919 :EIG00006: -3.4566031 -2.9969854 -2.9966135 -2.2002755 -2.2002222 :EIG00011: -2.1998000 -2.1996470 -2.1984581 -2.1984581 -2.1983267 :EIG00016: -2.1983267 -2.1973357 -2.1972987 -0.4954959 -0.4023174 :EIG00021: 0.0012108 0.1328880 0.1795022 0.1795022 0.2433590 :EIG00026: 0.2523912 0.2523912 0.3259282 0.3562962 0.4123467 :EIG00031: 0.4123467 0.4259314 0.4744853 0.4769627 0.5993423 :EIG00036: 0.5993423 0.6129323 0.7584837 0.7764180 0.8267208 :EIG00041: 0.8267208 0.8285005 0.9278568 1.0831110 1.1342810 :EIG00046: 1.1342810 1.1662457 1.2005399 1.2168162 1.2168162 :EIG00051: 1.3280626 1.3715700 1.5024570 1.5053319 1.5053319 :EIG00056: 1.6298319 1.6298319 1.6603348 1.7201548 1.7201548 :EIG00061: 1.7578958 1.7819778 1.8201479 1.9567342 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127059 0.186053 2.00000000 :BAN00025: 25 0.162861 0.245594 2.00000000 :BAN00026: 26 0.198675 0.271204 2.00000000 :BAN00027: 27 0.249516 0.325217 2.00000000 :BAN00028: 28 0.270204 0.337231 2.00000000 :BAN00029: 29 0.275981 0.365786 2.00000000 :BAN00030: 30 0.275981 0.414711 1.99677433 :BAN00031: 31 0.359053 0.422628 1.85596864 :BAN00032: 32 0.359053 0.425931 1.69965308 :BAN00033: 33 0.396567 0.495979 0.27661845 :BAN00034: 34 0.397577 0.505234 0.17098549 :BAN00035: 35 0.458531 0.599342 0.00000000 :BAN00036: 36 0.462174 0.599358 0.00000000 :BAN00037: 37 0.612932 0.789507 0.00000000 :BAN00038: 38 0.625205 0.821044 0.00000000 :BAN00039: 39 0.705064 0.877781 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244473 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4711 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3333 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.486930 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813399 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965585 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -93.371272005 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367055570 Ry :2S 001: 2S -59.285907252 Ry :2PP001: 2P* -50.988833439 Ry :2P 001: 2P -50.071346799 Ry :3S 001: 3S -5.954128997 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.043 0.000 0.000 361.043 :1S 002: 1S -860.307183571 Ry :2S 002: 2S -108.437494499 Ry :2PP002: 2P* -96.794310473 Ry :2P 002: 2P -94.106991354 Ry :3S 002: 3S -13.193587243 Ry :3PP002: 3P* -9.282501017 Ry :3P 002: 3P -8.913426648 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457750 0.000000 14883.031182 14888.488932 :RTO002: 2 39.254790 0.000000 34991.628539 35030.883329 :RTO003: 3 13.986832 0.000000 0.000000 13.986832 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682529 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436415 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126888 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079733 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696611 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450953 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123352 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077389 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012120 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003320 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002177 :DIS : CHARGE DISTANCE ( 0.0012120 for atom 1 spin 1) 0.0005872 :BIG check (qbig,qrms,qtot) 0.404D-03 0.521D-03 0.587D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89659 DISTAN 0.0002250 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003911 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.374D+01 :INFO : Number of Memory Steps 8 Skipping 8 :INFO : Reduction 1.0100 Expected 0.0164 Next 0.0187 All 1.0184 :INFO : Bounds 0.991D-01 0.200D+00 0.536D+01 0.991D-01 :DIRM : MEMORY 8/8 RESCALE 3.742 RED 1.010 PRED 0.016 NEXT 0.019 :INFO : DMIXM and Projections 0.991D-01 0.187D-01 :DIRP : |BROYD|= 0.115D-03 |PRATT|= 0.345D-03 ANGLE= 100.5 DEGREES :DIRB : |BROYD|= 0.176D-03 |PRATT|= 0.194D-02 ANGLE= 54.5 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696676 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450926 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123375 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077361 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.189 0.000 0.000 4.189 partial forces :FOR003: 3.ATOM 35.369 0.000 0.000 -35.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 4.189 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.189000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.369000000 partial forces --------- :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 = 0.37486E+00 :EFG001: EFG = 0.72314 *10**21 V / m**2 V20 TOT/SRF= 0.62626 0.01846 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36157 0.00000 0.00000 -0.36157 0.00000 0.00000 0.00000 -0.36157 0.00000 0.00000 -0.36157 0.00000 0.00000 0.00000 0.72314 0.00000 0.00000 0.72314 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13592E+00 :EFG002: EFG = -4.89684 *10**21 V / m**2 V20 TOT/SRF= -4.24079 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44842 0.00000 0.00000 2.44842 0.00000 0.00000 0.00000 2.44842 0.00000 0.00000 2.44842 0.00000 0.00000 0.00000 -4.89684 0.00000 0.00000 -4.89684 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12951 *10**21 V / m**2 V20 TOT/SRF= -0.11216 -0.02440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12951 0.00000 0.00000 -0.12951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.606 0.000 0.000 -356.606 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.379 0.000 0.000 -35.379 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428029E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428029E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592337E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592337E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570763E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570763E-02 :DEN : DENSITY INTEGRALS = -5977.314565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50733 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04288 0.50733 -0.46445 v5,v5c,v5x -1.30205 -0.53478 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685497 -3.4685497 -3.4603558 -3.4603558 -3.4584933 :EIG00006: -3.4566044 -2.9969879 -2.9966161 -2.2002737 -2.2002204 :EIG00011: -2.1997982 -2.1996452 -2.1984564 -2.1984564 -2.1983249 :EIG00016: -2.1983249 -2.1973340 -2.1972969 -0.4954940 -0.4023157 :EIG00021: 0.0012100 0.1328874 0.1795028 0.1795028 0.2433563 :EIG00026: 0.2523923 0.2523923 0.3259270 0.3562956 0.4123451 :EIG00031: 0.4123451 0.4259267 0.4744803 0.4769614 0.5993411 :EIG00036: 0.5993411 0.6129326 0.7584827 0.7764168 0.8267196 :EIG00041: 0.8267196 0.8285013 0.9278563 1.0831079 1.1342807 :EIG00046: 1.1342807 1.1662441 1.2005381 1.2168157 1.2168157 :EIG00051: 1.3280614 1.3715713 1.5024564 1.5053308 1.5053308 :EIG00056: 1.6298308 1.6298308 1.6603372 1.7201545 1.7201545 :EIG00061: 1.7578950 1.7819793 1.8201460 1.9567315 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127059 0.186053 2.00000000 :BAN00025: 25 0.162861 0.245596 2.00000000 :BAN00026: 26 0.198675 0.271205 2.00000000 :BAN00027: 27 0.249517 0.325215 2.00000000 :BAN00028: 28 0.270205 0.337230 2.00000000 :BAN00029: 29 0.275980 0.365785 2.00000000 :BAN00030: 30 0.275980 0.414710 1.99677348 :BAN00031: 31 0.359051 0.422627 1.85595557 :BAN00032: 32 0.359051 0.425927 1.69968067 :BAN00033: 33 0.396566 0.495977 0.27661020 :BAN00034: 34 0.397575 0.505232 0.17098009 :BAN00035: 35 0.458528 0.599341 0.00000000 :BAN00036: 36 0.462171 0.599357 0.00000000 :BAN00037: 37 0.612933 0.789505 0.00000000 :BAN00038: 38 0.625203 0.821042 0.00000000 :BAN00039: 39 0.705062 0.877781 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244489 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4711 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3333 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.488589 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813389 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965667 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -93.371307391 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367065303 Ry :2S 001: 2S -59.285916657 Ry :2PP001: 2P* -50.988842967 Ry :2P 001: 2P -50.071356315 Ry :3S 001: 3S -5.954133579 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 360.905 0.000 0.000 360.905 :1S 002: 1S -860.307184110 Ry :2S 002: 2S -108.437493887 Ry :2PP002: 2P* -96.794310048 Ry :2P 002: 2P -94.106990905 Ry :3S 002: 3S -13.193585498 Ry :3PP002: 3P* -9.282499277 Ry :3P 002: 3P -8.913424899 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457725 0.000000 14883.031294 14888.489019 :RTO002: 2 39.254724 0.000000 34991.628577 35030.883301 :RTO003: 3 13.986840 0.000000 0.000000 13.986840 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436589 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126785 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079747 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696676 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450926 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123375 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077361 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011805 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003199 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002213 :DIS : CHARGE DISTANCE ( 0.0011805 for atom 1 spin 1) 0.0005739 :BIG check (qbig,qrms,qtot) 0.394D-03 0.507D-03 0.574D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89662 DISTAN 0.0002261 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003841 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.423D+01 :INFO : Number of Memory Steps 8 Skipping 9 :INFO : Reduction 0.9937 Expected 0.0187 Next 0.0156 All 0.9830 :INFO : Bounds 0.101D+00 0.200D+00 0.641D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.233 RED 0.994 PRED 0.019 NEXT 0.016 :INFO : DMIXM and Projections 0.101D+00 0.156D-01 :DIRP : |BROYD|= 0.152D-03 |PRATT|= 0.400D-03 ANGLE= 71.1 DEGREES :DIRB : |BROYD|= 0.170D-03 |PRATT|= 0.195D-02 ANGLE= 86.7 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696640 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450925 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123382 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077373 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.299 0.000 0.000 4.299 partial forces :FOR003: 3.ATOM 35.379 0.000 0.000 -35.379 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 4.299 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.379 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 4.299000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.379000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72260 *10**21 V / m**2 V20 TOT/SRF= 0.62579 0.01845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36130 0.00000 0.00000 -0.36130 0.00000 0.00000 0.00000 -0.36130 0.00000 0.00000 -0.36130 0.00000 0.00000 0.00000 0.72260 0.00000 0.00000 0.72260 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13592E+00 :EFG002: EFG = -4.89662 *10**21 V / m**2 V20 TOT/SRF= -4.24059 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44831 0.00000 0.00000 2.44831 0.00000 0.00000 0.00000 2.44831 0.00000 0.00000 2.44831 0.00000 0.00000 0.00000 -4.89662 0.00000 0.00000 -4.89662 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12951 *10**21 V / m**2 V20 TOT/SRF= -0.11216 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12951 0.00000 0.00000 -0.12951 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.710 0.000 0.000 -356.710 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.376 0.000 0.000 -35.376 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428024E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428024E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592360E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592360E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570796E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570796E-02 :DEN : DENSITY INTEGRALS = -5977.314514 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50734 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50734 -0.46445 v5,v5c,v5x -1.30206 -0.53478 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685498 -3.4685498 -3.4603559 -3.4603559 -3.4584917 :EIG00006: -3.4566028 -2.9969884 -2.9966165 -2.2002756 -2.2002223 :EIG00011: -2.1998001 -2.1996471 -2.1984583 -2.1984583 -2.1983269 :EIG00016: -2.1983269 -2.1973360 -2.1972989 -0.4954947 -0.4023160 :EIG00021: 0.0012102 0.1328862 0.1795024 0.1795024 0.2433549 :EIG00026: 0.2523920 0.2523920 0.3259278 0.3562961 0.4123454 :EIG00031: 0.4123454 0.4259259 0.4744796 0.4769620 0.5993418 :EIG00036: 0.5993418 0.6129326 0.7584822 0.7764178 0.8267199 :EIG00041: 0.8267199 0.8285017 0.9278568 1.0831096 1.1342811 :EIG00046: 1.1342811 1.1662449 1.2005390 1.2168161 1.2168161 :EIG00051: 1.3280623 1.3715712 1.5024564 1.5053313 1.5053313 :EIG00056: 1.6298315 1.6298315 1.6603360 1.7201544 1.7201544 :EIG00061: 1.7578959 1.7819791 1.8201465 1.9567329 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127060 0.186053 2.00000000 :BAN00025: 25 0.162861 0.245595 2.00000000 :BAN00026: 26 0.198675 0.271205 2.00000000 :BAN00027: 27 0.249517 0.325214 2.00000000 :BAN00028: 28 0.270204 0.337230 2.00000000 :BAN00029: 29 0.275979 0.365786 2.00000000 :BAN00030: 30 0.275979 0.414710 1.99677309 :BAN00031: 31 0.359051 0.422627 1.85595291 :BAN00032: 32 0.359051 0.425926 1.69969307 :BAN00033: 33 0.396566 0.495978 0.27660296 :BAN00034: 34 0.397576 0.505232 0.17097796 :BAN00035: 35 0.458529 0.599342 0.00000000 :BAN00036: 36 0.462171 0.599358 0.00000000 :BAN00037: 37 0.612933 0.789506 0.00000000 :BAN00038: 38 0.625204 0.821043 0.00000000 :BAN00039: 39 0.705063 0.877781 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4711 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3333 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.489273 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965702 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607973 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -93.371351408 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367057812 Ry :2S 001: 2S -59.285912035 Ry :2PP001: 2P* -50.988837946 Ry :2P 001: 2P -50.071351329 Ry :3S 001: 3S -5.954132953 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 360.961 0.000 0.000 360.961 :1S 002: 1S -860.307188309 Ry :2S 002: 2S -108.437498138 Ry :2PP002: 2P* -96.794314335 Ry :2P 002: 2P -94.106995187 Ry :3S 002: 3S -13.193587588 Ry :3PP002: 3P* -9.282501339 Ry :3P 002: 3P -8.913426909 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457743 0.000000 14883.031195 14888.488937 :RTO002: 2 39.254749 0.000000 34991.628633 35030.883381 :RTO003: 3 13.986848 0.000000 0.000000 13.986848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682332 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436620 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126790 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079724 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696640 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450925 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123382 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077373 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011838 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003196 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002180 :DIS : CHARGE DISTANCE ( 0.0011838 for atom 1 spin 1) 0.0005738 :BIG check (qbig,qrms,qtot) 0.395D-03 0.508D-03 0.574D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89660 DISTAN 0.0002231 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003840 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.420D+01 :INFO : Number of Memory Steps 8 Skipping 10 :INFO : Reduction 0.9933 Expected 0.0156 Next 0.0166 All 0.9992 :INFO : Bounds 0.101D+00 0.200D+00 0.601D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.200 RED 0.993 PRED 0.016 NEXT 0.017 :INFO : DMIXM and Projections 0.101D+00 0.166D-01 :DIRP : |BROYD|= 0.132D-04 |PRATT|= 0.392D-03 ANGLE= 99.4 DEGREES :DIRB : |BROYD|= 0.321D-04 |PRATT|= 0.195D-02 ANGLE= 83.0 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696630 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450917 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123404 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077365 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.251 0.000 0.000 4.251 partial forces :FOR003: 3.ATOM 35.376 0.000 0.000 -35.376 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 4.251 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.376 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 4.251000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.376000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72258 *10**21 V / m**2 V20 TOT/SRF= 0.62577 0.01845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36129 0.00000 0.00000 -0.36129 0.00000 0.00000 0.00000 -0.36129 0.00000 0.00000 -0.36129 0.00000 0.00000 0.00000 0.72258 0.00000 0.00000 0.72258 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13592E+00 :EFG002: EFG = -4.89655 *10**21 V / m**2 V20 TOT/SRF= -4.24053 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44827 0.00000 0.00000 2.44827 0.00000 0.00000 0.00000 2.44827 0.00000 0.00000 2.44827 0.00000 0.00000 0.00000 -4.89655 0.00000 0.00000 -4.89655 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12950 *10**21 V / m**2 V20 TOT/SRF= -0.11215 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12950 0.00000 0.00000 -0.12950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.671 0.000 0.000 -356.671 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.377 0.000 0.000 -35.377 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428026E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428026E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592368E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592368E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570806E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570806E-02 :DEN : DENSITY INTEGRALS = -5977.314648 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50733 -0.53478 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50733 -0.46445 v5,v5c,v5x -1.30206 -0.53478 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685496 -3.4685496 -3.4603557 -3.4603557 -3.4584912 :EIG00006: -3.4566024 -2.9969886 -2.9966167 -2.2002741 -2.2002208 :EIG00011: -2.1997987 -2.1996457 -2.1984570 -2.1984570 -2.1983255 :EIG00016: -2.1983255 -2.1973346 -2.1972976 -0.4954940 -0.4023154 :EIG00021: 0.0012103 0.1328865 0.1795029 0.1795029 0.2433552 :EIG00026: 0.2523925 0.2523925 0.3259280 0.3562965 0.4123457 :EIG00031: 0.4123457 0.4259261 0.4744798 0.4769621 0.5993422 :EIG00036: 0.5993422 0.6129328 0.7584826 0.7764179 0.8267198 :EIG00041: 0.8267198 0.8285020 0.9278569 1.0831091 1.1342811 :EIG00046: 1.1342811 1.1662447 1.2005390 1.2168162 1.2168162 :EIG00051: 1.3280624 1.3715716 1.5024565 1.5053313 1.5053313 :EIG00056: 1.6298314 1.6298314 1.6603364 1.7201545 1.7201545 :EIG00061: 1.7578959 1.7819794 1.8201465 1.9567326 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127060 0.186053 2.00000000 :BAN00025: 25 0.162861 0.245596 2.00000000 :BAN00026: 26 0.198676 0.271205 2.00000000 :BAN00027: 27 0.249517 0.325215 2.00000000 :BAN00028: 28 0.270204 0.337231 2.00000000 :BAN00029: 29 0.275979 0.365786 2.00000000 :BAN00030: 30 0.275979 0.414710 1.99677309 :BAN00031: 31 0.359051 0.422627 1.85595219 :BAN00032: 32 0.359051 0.425926 1.69969376 :BAN00033: 33 0.396566 0.495978 0.27660316 :BAN00034: 34 0.397576 0.505232 0.17097780 :BAN00035: 35 0.458529 0.599342 0.00000000 :BAN00036: 36 0.462172 0.599358 0.00000000 :BAN00037: 37 0.612933 0.789506 0.00000000 :BAN00038: 38 0.625204 0.821043 0.00000000 :BAN00039: 39 0.705063 0.877781 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244493 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4710 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3333 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.489375 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813387 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965726 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607974 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130148 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.371310195 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367055370 Ry :2S 001: 2S -59.285910531 Ry :2PP001: 2P* -50.988836306 Ry :2P 001: 2P -50.071349702 Ry :3S 001: 3S -5.954132634 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 360.938 0.000 0.000 360.938 :1S 002: 1S -860.307186591 Ry :2S 002: 2S -108.437496479 Ry :2PP002: 2P* -96.794312663 Ry :2P 002: 2P -94.106993517 Ry :3S 002: 3S -13.193586185 Ry :3PP002: 3P* -9.282499937 Ry :3P 002: 3P -8.913425512 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457743 0.000000 14883.031171 14888.488914 :RTO002: 2 39.254724 0.000000 34991.628627 35030.883351 :RTO003: 3 13.986848 0.000000 0.000000 13.986848 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682354 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436616 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126773 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079734 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696630 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450917 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123404 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077365 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011828 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003163 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002197 :DIS : CHARGE DISTANCE ( 0.0011828 for atom 1 spin 1) 0.0005729 :BIG check (qbig,qrms,qtot) 0.394D-03 0.508D-03 0.573D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89660 DISTAN 0.0002232 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003838 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.417D+01 :INFO : Number of Memory Steps 8 Skipping 11 :INFO : Reduction 0.9999 Expected 0.0166 Next 0.0462 All 0.9996 :INFO : Bounds 0.101D+00 0.200D+00 0.216D+01 0.101D+00 :DIRM : MEMORY 8/8 RESCALE 4.171 RED 1.000 PRED 0.017 NEXT 0.046 :INFO : DMIXM and Projections 0.101D+00 0.462D-01 :DIRP : |BROYD|= 0.164D-03 |PRATT|= 0.389D-03 ANGLE= 100.9 DEGREES :DIRB : |BROYD|= 0.547D-03 |PRATT|= 0.195D-02 ANGLE= 89.6 DEGREES MSEC1 MIXING SCHEME WITH 0.101 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696560 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450851 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123601 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077269 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.267 0.000 0.000 4.267 partial forces :FOR003: 3.ATOM 35.377 0.000 0.000 -35.377 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 4.267 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.377 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 4.267000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.377000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72155 *10**21 V / m**2 V20 TOT/SRF= 0.62488 0.01844 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36078 0.00000 0.00000 -0.36078 0.00000 0.00000 0.00000 -0.36078 0.00000 0.00000 -0.36078 0.00000 0.00000 0.00000 0.72155 0.00000 0.00000 0.72155 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13592E+00 :EFG002: EFG = -4.89602 *10**21 V / m**2 V20 TOT/SRF= -4.24008 -0.00231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44801 0.00000 0.00000 2.44801 0.00000 0.00000 0.00000 2.44801 0.00000 0.00000 2.44801 0.00000 0.00000 0.00000 -4.89602 0.00000 0.00000 -4.89602 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12949 *10**21 V / m**2 V20 TOT/SRF= -0.11214 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12949 0.00000 0.00000 -0.12949 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.997 0.000 0.000 -356.997 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.366 0.000 0.000 -35.366 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428011E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428011E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592610E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592610E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570990E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6570990E-02 :DEN : DENSITY INTEGRALS = -5977.316227 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50734 -0.53479 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50734 -0.46445 v5,v5c,v5x -1.30206 -0.53479 -0.76727 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685452 -3.4685452 -3.4603513 -3.4603513 -3.4584811 :EIG00006: -3.4565922 -2.9969944 -2.9966226 -2.2002685 -2.2002152 :EIG00011: -2.1997930 -2.1996401 -2.1984515 -2.1984515 -2.1983201 :EIG00016: -2.1983201 -2.1973293 -2.1972922 -0.4954916 -0.4023114 :EIG00021: 0.0012111 0.1328857 0.1795059 0.1795059 0.2433545 :EIG00026: 0.2523953 0.2523953 0.3259329 0.3563019 0.4123499 :EIG00031: 0.4123499 0.4259275 0.4744816 0.4769651 0.5993480 :EIG00036: 0.5993480 0.6129332 0.7584839 0.7764208 0.8267194 :EIG00041: 0.8267194 0.8285046 0.9278583 1.0831097 1.1342807 :EIG00046: 1.1342807 1.1662443 1.2005415 1.2168177 1.2168177 :EIG00051: 1.3280656 1.3715737 1.5024573 1.5053336 1.5053336 :EIG00056: 1.6298317 1.6298317 1.6603346 1.7201539 1.7201539 :EIG00061: 1.7578976 1.7819794 1.8201480 1.9567338 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127063 0.186056 2.00000000 :BAN00025: 25 0.162864 0.245598 2.00000000 :BAN00026: 26 0.198678 0.271208 2.00000000 :BAN00027: 27 0.249520 0.325216 2.00000000 :BAN00028: 28 0.270204 0.337236 2.00000000 :BAN00029: 29 0.275981 0.365792 2.00000000 :BAN00030: 30 0.275981 0.414714 1.99677234 :BAN00031: 31 0.359054 0.422631 1.85594254 :BAN00032: 32 0.359054 0.425928 1.69972374 :BAN00033: 33 0.396571 0.495982 0.27658864 :BAN00034: 34 0.397581 0.505235 0.17097240 :BAN00035: 35 0.458534 0.599348 0.00000000 :BAN00036: 36 0.462176 0.599364 0.00000000 :BAN00037: 37 0.612933 0.789508 0.00000000 :BAN00038: 38 0.625206 0.821043 0.00000000 :BAN00039: 39 0.705066 0.877783 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244484 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3306 1.1986 2.4710 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0592 -0.4501 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3332 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.491737 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813378 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965854 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607978 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130151 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 63.999999 :SUM : SUM OF EIGENVALUES = -93.371080522 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.366984935 Ry :2S 001: 2S -59.285867503 Ry :2PP001: 2P* -50.988789365 Ry :2P 001: 2P -50.071303114 Ry :3S 001: 3S -5.954125576 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.125 0.000 0.000 361.125 :1S 002: 1S -860.307172223 Ry :2S 002: 2S -108.437486643 Ry :2PP002: 2P* -96.794302067 Ry :2P 002: 2P -94.106983021 Ry :3S 002: 3S -13.193581031 Ry :3PP002: 3P* -9.282494646 Ry :3P 002: 3P -8.913420214 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457801 0.000000 14883.030366 14888.488167 :RTO002: 2 39.254616 0.000000 34991.628522 35030.883137 :RTO003: 3 13.986879 0.000000 0.000000 13.986879 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682622 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436530 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126683 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079775 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696560 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450851 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123601 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077269 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0011936 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002857 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002306 :DIS : CHARGE DISTANCE ( 0.0011936 for atom 1 spin 1) 0.0005700 :BIG check (qbig,qrms,qtot) 0.398D-03 0.510D-03 0.570D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89673 DISTAN 0.0002236 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003860 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.439D+01 :INFO : Number of Memory Steps 8 Skipping 12 :INFO : Reduction 1.0037 Expected 0.0462 Next 0.0420 All 1.0056 :INFO : Bounds 0.100D+00 0.200D+00 0.238D+01 0.100D+00 :DIRM : MEMORY 8/8 RESCALE 4.394 RED 1.004 PRED 0.046 NEXT 0.042 :INFO : DMIXM and Projections 0.100D+00 0.420D-01 :DIRP : |BROYD|= 0.333D-04 |PRATT|= 0.408D-03 ANGLE= 114.9 DEGREES :DIRB : |BROYD|= 0.120D-03 |PRATT|= 0.195D-02 ANGLE= 115.6 DEGREES MSEC1 MIXING SCHEME WITH 0.100 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696574 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450854 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123587 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077271 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.128 0.000 0.000 4.128 partial forces :FOR003: 3.ATOM 35.366 0.000 0.000 -35.366 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 4.128 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.366 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 4.128000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.366000000 partial forces --------- :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 = 0.37485E+00 :EFG001: EFG = 0.72246 *10**21 V / m**2 V20 TOT/SRF= 0.62567 0.01845 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36123 0.00000 0.00000 -0.36123 0.00000 0.00000 0.00000 -0.36123 0.00000 0.00000 -0.36123 0.00000 0.00000 0.00000 0.72246 0.00000 0.00000 0.72246 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13592E+00 :EFG002: EFG = -4.89589 *10**21 V / m**2 V20 TOT/SRF= -4.23996 -0.00231 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44794 0.00000 0.00000 2.44794 0.00000 0.00000 0.00000 2.44794 0.00000 0.00000 2.44794 0.00000 0.00000 0.00000 -4.89589 0.00000 0.00000 -4.89589 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12950 *10**21 V / m**2 V20 TOT/SRF= -0.11215 -0.02439 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 0.06475 0.00000 0.00000 0.06475 0.00000 0.00000 0.00000 -0.12950 0.00000 0.00000 -0.12950 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 356.969 0.000 0.000 -356.969 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.369 0.000 0.000 -35.369 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427954E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427954E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592556E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592556E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6571041E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6571041E-02 :DEN : DENSITY INTEGRALS = -5977.316539 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50733 -0.53479 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50733 -0.46444 v5,v5c,v5x -1.30206 -0.53479 -0.76728 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685418 -3.4685418 -3.4603478 -3.4603478 -3.4584818 :EIG00006: -3.4565929 -2.9969969 -2.9966250 -2.2002672 -2.2002139 :EIG00011: -2.1997918 -2.1996388 -2.1984502 -2.1984502 -2.1983188 :EIG00016: -2.1983188 -2.1973279 -2.1972908 -0.4954912 -0.4023113 :EIG00021: 0.0012116 0.1328884 0.1795066 0.1795066 0.2433581 :EIG00026: 0.2523957 0.2523957 0.3259328 0.3563019 0.4123508 :EIG00031: 0.4123508 0.4259314 0.4744855 0.4769653 0.5993480 :EIG00036: 0.5993480 0.6129337 0.7584858 0.7764204 0.8267198 :EIG00041: 0.8267198 0.8285039 0.9278585 1.0831090 1.1342807 :EIG00046: 1.1342807 1.1662443 1.2005417 1.2168178 1.2168178 :EIG00051: 1.3280653 1.3715738 1.5024583 1.5053336 1.5053336 :EIG00056: 1.6298317 1.6298317 1.6603361 1.7201547 1.7201547 :EIG00061: 1.7578969 1.7819794 1.8201487 1.9567332 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127063 0.186057 2.00000000 :BAN00025: 25 0.162865 0.245599 2.00000000 :BAN00026: 26 0.198679 0.271209 2.00000000 :BAN00027: 27 0.249521 0.325218 2.00000000 :BAN00028: 28 0.270206 0.337236 2.00000000 :BAN00029: 29 0.275983 0.365792 2.00000000 :BAN00030: 30 0.275983 0.414715 1.99677329 :BAN00031: 31 0.359056 0.422632 1.85595178 :BAN00032: 32 0.359056 0.425932 1.69969354 :BAN00033: 33 0.396572 0.495983 0.27660334 :BAN00034: 34 0.397582 0.505236 0.17097805 :BAN00035: 35 0.458534 0.599348 0.00000000 :BAN00036: 36 0.462177 0.599364 0.00000000 :BAN00037: 37 0.612934 0.789508 0.00000000 :BAN00038: 38 0.625206 0.821044 0.00000000 :BAN00039: 39 0.705066 0.877783 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40683 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244470 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4710 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3332 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.490089 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813383 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965766 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607981 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2237 :VZZ003: EFG INSIDE SPHERE 3 = -0.130150 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.371008323 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.366976068 Ry :2S 001: 2S -59.285862822 Ry :2PP001: 2P* -50.988784174 Ry :2P 001: 2P -50.071297968 Ry :3S 001: 3S -5.954123549 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.110 0.000 0.000 361.110 :1S 002: 1S -860.307166622 Ry :2S 002: 2S -108.437482432 Ry :2PP002: 2P* -96.794297605 Ry :2P 002: 2P -94.106978591 Ry :3S 002: 3S -13.193579575 Ry :3PP002: 3P* -9.282493205 Ry :3P 002: 3P -8.913418819 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457789 0.000000 14883.030297 14888.488086 :RTO002: 2 39.254609 0.000000 34991.628445 35030.883054 :RTO003: 3 13.986893 0.000000 0.000000 13.986893 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6682739 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2436398 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126729 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079803 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696574 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450854 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123587 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077271 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012000 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002917 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002328 :DIS : CHARGE DISTANCE ( 0.0012000 for atom 1 spin 1) 0.0005748 :BIG check (qbig,qrms,qtot) 0.400D-03 0.513D-03 0.575D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89672 DISTAN 0.0002251 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0003896 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.461D+01 :INFO : Number of Memory Steps 8 Skipping 13 :INFO : Reduction 1.0082 Expected 0.0420 Next 0.0320 All 1.0092 :INFO : Bounds 0.995D-01 0.200D+00 0.313D+01 0.995D-01 :DIRM : MEMORY 8/8 RESCALE 4.613 RED 1.008 PRED 0.042 NEXT 0.032 :INFO : DMIXM and Projections 0.995D-01 0.320D-01 :DIRP : |BROYD|= 0.129D-03 |PRATT|= 0.428D-03 ANGLE= 120.0 DEGREES :DIRB : |BROYD|= 0.362D-03 |PRATT|= 0.196D-02 ANGLE= 121.2 DEGREES MSEC1 MIXING SCHEME WITH 0.099 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6696667 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450886 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123454 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077326 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864175 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.141 0.000 0.000 4.141 partial forces :FOR003: 3.ATOM 35.369 0.000 0.000 -35.369 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 4.141 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.369 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 4.141000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.369000000 partial forces --------- :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 = 0.37486E+00 :EFG001: EFG = 0.72489 *10**21 V / m**2 V20 TOT/SRF= 0.62777 0.01847 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.36245 0.00000 0.00000 -0.36245 0.00000 0.00000 0.00000 -0.36245 0.00000 0.00000 -0.36245 0.00000 0.00000 0.00000 0.72489 0.00000 0.00000 0.72489 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13592E+00 :EFG002: EFG = -4.89551 *10**21 V / m**2 V20 TOT/SRF= -4.23963 -0.00232 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.44775 0.00000 0.00000 2.44775 0.00000 0.00000 0.00000 2.44775 0.00000 0.00000 2.44775 0.00000 0.00000 0.00000 -4.89551 0.00000 0.00000 -4.89551 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49465E+00 :EFG003: EFG = -0.12952 *10**21 V / m**2 V20 TOT/SRF= -0.11217 -0.02440 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06476 0.00000 0.00000 0.06476 0.00000 0.00000 0.00000 0.06476 0.00000 0.00000 0.06476 0.00000 0.00000 0.00000 -0.12952 0.00000 0.00000 -0.12952 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 357.058 0.000 0.000 -357.058 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.375 0.000 0.000 -35.375 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427771E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427771E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4592339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6571118E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6571118E-02 :DEN : DENSITY INTEGRALS = -5977.316705 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50733 -0.53477 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04289 0.50733 -0.46444 v5,v5c,v5x -1.30206 -0.53477 -0.76729 :VZERY:v0,v0c,v0x -0.68618 0.00000 -0.68618 v5,v5c,v5x -0.68618 0.00000 -0.68618 :VZERX:v0,v0c,v0x -0.00055 0.67229 -0.67284 v5,v5c,v5x -0.00055 0.67229 -0.67284 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4650 E(BOTTOM)= -3.500 E(TOP)= -3.430 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4685326 -3.4685326 -3.4603386 -3.4603386 -3.4584844 :EIG00006: -3.4565955 -2.9970017 -2.9966299 -2.2002726 -2.2002193 :EIG00011: -2.1997970 -2.1996441 -2.1984551 -2.1984551 -2.1983236 :EIG00016: -2.1983236 -2.1973326 -2.1972956 -0.4954931 -0.4023145 :EIG00021: 0.0012126 0.1328943 0.1795064 0.1795064 0.2433673 :EIG00026: 0.2523943 0.2523943 0.3259322 0.3563008 0.4123525 :EIG00031: 0.4123525 0.4259417 0.4744956 0.4769652 0.5993466 :EIG00036: 0.5993466 0.6129337 0.7584898 0.7764196 0.8267211 :EIG00041: 0.8267211 0.8285009 0.9278584 1.0831091 1.1342807 :EIG00046: 1.1342807 1.1662453 1.2005419 1.2168173 1.2168173 :EIG00051: 1.3280638 1.3715719 1.5024603 1.5053329 1.5053329 :EIG00056: 1.6298320 1.6298320 1.6603385 1.7201569 1.7201569 :EIG00061: 1.7578953 1.7819784 1.8201505 1.9567331 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127060 0.186057 2.00000000 :BAN00025: 25 0.162865 0.245598 2.00000000 :BAN00026: 26 0.198678 0.271208 2.00000000 :BAN00027: 27 0.249519 0.325225 2.00000000 :BAN00028: 28 0.270209 0.337235 2.00000000 :BAN00029: 29 0.275987 0.365791 2.00000000 :BAN00030: 30 0.275987 0.414717 1.99677594 :BAN00031: 31 0.359061 0.422634 1.85597917 :BAN00032: 32 0.359061 0.425942 1.69960823 :BAN00033: 33 0.396574 0.495984 0.27664244 :BAN00034: 34 0.397584 0.505239 0.17099421 :BAN00035: 35 0.458536 0.599347 0.00000000 :BAN00036: 36 0.462179 0.599363 0.00000000 :BAN00037: 37 0.612934 0.789507 0.00000000 :BAN00038: 38 0.625206 0.821044 0.00000000 :BAN00039: 39 0.705066 0.877784 0.00000000 Energy to separate low and high energystates: -0.04879 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40684 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.244431 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3925 0.0293 2.1266 4.3069 0.0000 1.3923 1.3305 1.1986 2.4711 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0816 -0.4525 6.0583 -3.4269 0.0591 -0.4502 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0873 0.3751 0.2019 6.3333 0.3014 0.0233 0.2255 :VZZ001: EFG INSIDE SPHERE 1 = 0.485310 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.813406 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575910.0215 0.0115 0.5465 1.0293 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6035 9.9622 -2.1988 0.0003 -2.5098 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0654 0.1475 1.5691 0.1645 0.0593 0.2811 0.0113 0.3206 :VZZ002: EFG INSIDE SPHERE 2 = -4.965470 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607984 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3314 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5268 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1395 0.3017 0.1890 0.0608 0.2140 0.0124 0.2237 :VZZ003: EFG INSIDE SPHERE 3 = -0.130147 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.371024356 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.366956191 Ry :2S 001: 2S -59.285852243 Ry :2PP001: 2P* -50.988772525 Ry :2P 001: 2P -50.071286413 Ry :3S 001: 3S -5.954118262 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.164 0.000 0.000 361.164 :1S 002: 1S -860.307166047 Ry :2S 002: 2S -108.437484082 Ry :2PP002: 2P* -96.794298876 Ry :2P 002: 2P -94.106979912 Ry :3S 002: 3S -13.193584532 Ry :3PP002: 3P* -9.282498172 Ry :3P 002: 3P -8.913423837 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.457759 0.000000 14883.030144 14888.487904 :RTO002: 2 39.254711 0.000000 34991.628370 35030.883081 :RTO003: 3 13.986927 0.000000 0.000000 13.986927 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6683017 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2435989 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8126962 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6079840 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6696667 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450886 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123454 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077326 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012284 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0003244 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0002310 :DIS : CHARGE DISTANCE ( 0.0012284 for atom 1 spin 1) 0.0005946 :BIG check (qbig,qrms,qtot) 0.409D-03 0.527D-03 0.595D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89666 DISTAN 0.0002313 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0004015 :REDuction and DMIX in Broyd: 1.0988 0.2000 :INFO : Dynamic rescale 0.453D+01 :INFO : Number of Memory Steps 8 Skipping 14 :INFO : Reduction 1.0290 Expected 0.0320 Next 0.3567 All 1.0304 :INFO : Bounds 0.965D-01 0.200D+00 0.280D+00 0.965D-01 :DIRM : MEMORY 8/8 RESCALE 4.528 RED 1.029 PRED 0.032 NEXT 0.357 :INFO : DMIXM and Projections 0.965D-01 0.357D+00 :DIRP : |BROYD|= 0.221D-02 |PRATT|= 0.419D-03 ANGLE= 38.7 DEGREES :DIRB : |BROYD|= 0.713D-02 |PRATT|= 0.196D-02 ANGLE= 35.8 DEGREES MSEC1 MIXING SCHEME WITH 0.097 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6697868 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450004 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8124544 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076518 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864174 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 4.106 0.000 0.000 4.106 partial forces :FOR003: 3.ATOM 35.375 0.000 0.000 -35.375 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 4.106 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.375 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 4.106000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.375000000 partial forces --------- :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 = 0.37475E+00 :EFG001: EFG = 0.64272 *10**21 V / m**2 V20 TOT/SRF= 0.55661 0.01803 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32136 0.00000 0.00000 -0.32136 0.00000 0.00000 0.00000 -0.32136 0.00000 0.00000 -0.32136 0.00000 0.00000 0.00000 0.64272 0.00000 0.00000 0.64272 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13596E+00 :EFG002: EFG = -4.91429 *10**21 V / m**2 V20 TOT/SRF= -4.25590 -0.00222 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.45715 0.00000 0.00000 2.45715 0.00000 0.00000 0.00000 2.45715 0.00000 0.00000 2.45715 0.00000 0.00000 0.00000 -4.91429 0.00000 0.00000 -4.91429 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49469E+00 :EFG003: EFG = -0.12917 *10**21 V / m**2 V20 TOT/SRF= -0.11187 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06459 0.00000 0.00000 0.06459 0.00000 0.00000 0.00000 0.06459 0.00000 0.00000 0.06459 0.00000 0.00000 0.00000 -0.12917 0.00000 0.00000 -0.12917 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 359.487 0.000 0.000 -359.487 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.221 0.000 0.000 -35.221 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427105E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4427105E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4596128E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4596128E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569228E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569228E-02 :DEN : DENSITY INTEGRALS = -5977.299068 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50747 -0.53514 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04296 0.50747 -0.46451 v5,v5c,v5x -1.30231 -0.53514 -0.76717 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00055 0.67225 -0.67280 v5,v5c,v5x -0.00055 0.67225 -0.67280 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4688804 -3.4688804 -3.4606824 -3.4606824 -3.4584852 :EIG00006: -3.4565951 -2.9969719 -2.9966001 -2.2003404 -2.2002871 :EIG00011: -2.1998666 -2.1997136 -2.1985236 -2.1985236 -2.1983921 :EIG00016: -2.1983921 -2.1974013 -2.1973643 -0.4955041 -0.4023035 :EIG00021: 0.0011821 0.1326931 0.1794414 0.1794414 0.2430445 :EIG00026: 0.2523719 0.2523719 0.3258927 0.3562574 0.4122418 :EIG00031: 0.4122418 0.4255700 0.4741246 0.4769475 0.5993141 :EIG00036: 0.5993141 0.6129075 0.7583286 0.7764185 0.8266875 :EIG00041: 0.8266875 0.8285463 0.9278480 1.0831310 1.1342765 :EIG00046: 1.1342765 1.1662161 1.2005264 1.2168004 1.2168004 :EIG00051: 1.3280773 1.3715869 1.5023969 1.5053287 1.5053287 :EIG00056: 1.6298313 1.6298313 1.6602611 1.7200940 1.7200940 :EIG00061: 1.7579228 1.7819838 1.8200843 1.9567495 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127088 0.185979 2.00000000 :BAN00025: 25 0.162814 0.245563 2.00000000 :BAN00026: 26 0.198636 0.271169 2.00000000 :BAN00027: 27 0.249489 0.324976 2.00000000 :BAN00028: 28 0.270088 0.337188 2.00000000 :BAN00029: 29 0.275810 0.365737 2.00000000 :BAN00030: 30 0.275810 0.414607 1.99669081 :BAN00031: 31 0.358853 0.422524 1.85517429 :BAN00032: 32 0.358853 0.425570 1.70217278 :BAN00033: 33 0.396453 0.495899 0.27545796 :BAN00034: 34 0.397449 0.505131 0.17050415 :BAN00035: 35 0.458432 0.599314 0.00000000 :BAN00036: 36 0.462056 0.599330 0.00000000 :BAN00037: 37 0.612907 0.789508 0.00000000 :BAN00038: 38 0.625188 0.821009 0.00000000 :BAN00039: 39 0.705039 0.877743 0.00000000 Energy to separate low and high energystates: -0.04882 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40663 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245875 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3939 0.0293 2.1265 4.3069 0.0000 1.3918 1.3327 1.1995 2.4698 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0583 -3.4271 0.0592 -0.4501 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0872 0.3751 0.2018 6.3348 0.3012 0.0233 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = 0.622336 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812877 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575510.0215 0.0115 0.5464 1.0290 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6032 9.9622 -2.1989 0.0003 -2.5104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0655 0.1474 1.5685 0.1645 0.0593 0.2810 0.0113 0.3205 :VZZ002: EFG INSIDE SPHERE 2 = -4.969782 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607751 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9703 0.0296 -0.4255 0.0085 -0.4414 0.0020 -0.5269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1394 0.3016 0.1890 0.0607 0.2139 0.0123 0.2236 :VZZ003: EFG INSIDE SPHERE 3 = -0.130146 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.377786721 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367191196 Ry :2S 001: 2S -59.286102205 Ry :2PP001: 2P* -50.989019779 Ry :2P 001: 2P -50.071533909 Ry :3S 001: 3S -5.954356672 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 362.699 0.000 0.000 362.699 :1S 002: 1S -860.307376529 Ry :2S 002: 2S -108.437661830 Ry :2PP002: 2P* -96.794482951 Ry :2P 002: 2P -94.107163149 Ry :3S 002: 3S -13.193663637 Ry :3PP002: 3P* -9.282575388 Ry :3P 002: 3P -8.913498714 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.458390 0.000000 14883.030507 14888.488897 :RTO002: 2 39.254758 0.000000 34991.631152 35030.885910 :RTO003: 3 13.986744 0.000000 0.000000 13.986744 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6669403 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450423 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8121665 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077512 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6697868 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450004 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8124544 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076518 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0010808 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0004822 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000833 :DIS : CHARGE DISTANCE ( 0.0010808 for atom 1 spin 1) 0.0005488 :BIG check (qbig,qrms,qtot) 0.360D-03 0.484D-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 6.89756 DISTAN 0.0001369 :CHARG: CLM CHARGE TOTAL 3.07323 DISTAN 0.0002514 :REDuction and DMIX in Broyd: 1.0989 0.2000 :INFO : Dynamic rescale 0.454D+01 :INFO : Number of Memory Steps 8 Skipping 15 :INFO : Reduction 0.6092 Expected 0.3567 Next 0.4183 All 0.6246 :INFO : Bounds 0.155D+00 0.200D+00 0.239D+00 0.155D+00 :DIRM : MEMORY 8/8 RESCALE 4.543 RED 0.609 PRED 0.357 NEXT 0.418 :INFO : DMIXM and Projections 0.155D+00 0.418D+00 :DIRP : |BROYD|= 0.118D-02 |PRATT|= 0.398D-03 ANGLE= 27.8 DEGREES :DIRB : |BROYD|= 0.594D-02 |PRATT|= 0.196D-02 ANGLE= 23.0 DEGREES MSEC1 MIXING SCHEME WITH 0.155 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6697967 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450732 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123086 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077198 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864142 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.212 0.000 0.000 3.212 partial forces :FOR003: 3.ATOM 35.221 0.000 0.000 -35.221 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 3.212 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.221 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 3.212000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.221000000 partial forces --------- :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 = 0.37472E+00 :EFG001: EFG = 0.64615 *10**21 V / m**2 V20 TOT/SRF= 0.55958 0.01806 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32307 0.00000 0.00000 -0.32307 0.00000 0.00000 0.00000 -0.32307 0.00000 0.00000 -0.32307 0.00000 0.00000 0.00000 0.64615 0.00000 0.00000 0.64615 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13591E+00 :EFG002: EFG = -4.92351 *10**21 V / m**2 V20 TOT/SRF= -4.26389 -0.00226 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.46176 0.00000 0.00000 2.46176 0.00000 0.00000 0.00000 2.46176 0.00000 0.00000 2.46176 0.00000 0.00000 0.00000 -4.92351 0.00000 0.00000 -4.92351 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49471E+00 :EFG003: EFG = -0.12921 *10**21 V / m**2 V20 TOT/SRF= -0.11190 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06460 0.00000 0.00000 0.06460 0.00000 0.00000 0.00000 0.06460 0.00000 0.00000 0.06460 0.00000 0.00000 0.00000 -0.12921 0.00000 0.00000 -0.12921 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.001 0.000 0.000 -358.001 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.213 0.000 0.000 -35.213 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428699E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4428699E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594897E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594897E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6567535E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6567535E-02 :DEN : DENSITY INTEGRALS = -5977.287723 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50752 -0.53512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04299 0.50752 -0.46453 v5,v5c,v5x -1.30230 -0.53512 -0.76719 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00056 0.67224 -0.67280 v5,v5c,v5x -0.00056 0.67224 -0.67280 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4689306 -3.4689306 -3.4607332 -3.4607332 -3.4585525 :EIG00006: -3.4566625 -2.9968889 -2.9965170 -2.2003466 -2.2002933 :EIG00011: -2.1998731 -2.1997201 -2.1985275 -2.1985275 -2.1983961 :EIG00016: -2.1983961 -2.1974046 -2.1973676 -0.4955291 -0.4023344 :EIG00021: 0.0011754 0.1326754 0.1794115 0.1794115 0.2430238 :EIG00026: 0.2523455 0.2523455 0.3258612 0.3562195 0.4122066 :EIG00031: 0.4122066 0.4255360 0.4740896 0.4769294 0.5992755 :EIG00036: 0.5992755 0.6129018 0.7583011 0.7764030 0.8266921 :EIG00041: 0.8266921 0.8285296 0.9278370 1.0831421 1.1342792 :EIG00046: 1.1342792 1.1662273 1.2005149 1.2167914 1.2167914 :EIG00051: 1.3280600 1.3715653 1.5023819 1.5053187 1.5053187 :EIG00056: 1.6298301 1.6298301 1.6602489 1.7200894 1.7200894 :EIG00061: 1.7579198 1.7819762 1.8200721 1.9567541 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127071 0.185950 2.00000000 :BAN00025: 25 0.162790 0.245536 2.00000000 :BAN00026: 26 0.198613 0.271139 2.00000000 :BAN00027: 27 0.249462 0.324948 2.00000000 :BAN00028: 28 0.270066 0.337154 2.00000000 :BAN00029: 29 0.275785 0.365699 2.00000000 :BAN00030: 30 0.275785 0.414572 1.99668982 :BAN00031: 31 0.358818 0.422488 1.85520318 :BAN00032: 32 0.358818 0.425536 1.70215973 :BAN00033: 33 0.396415 0.495868 0.27544927 :BAN00034: 34 0.397409 0.505106 0.17050748 :BAN00035: 35 0.458402 0.599275 0.00000000 :BAN00036: 36 0.462022 0.599291 0.00000000 :BAN00037: 37 0.612902 0.789503 0.00000000 :BAN00038: 38 0.625185 0.821008 0.00000000 :BAN00039: 39 0.705021 0.877728 0.00000000 Energy to separate low and high energystates: -0.04882 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40660 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.246022 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3941 0.0293 2.1265 4.3069 0.0000 1.3919 1.3327 1.1995 2.4701 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0583 -3.4272 0.0592 -0.4501 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0872 0.3751 0.2017 6.3348 0.3012 0.0233 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = 0.615292 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812906 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575510.0215 0.0115 0.5464 1.0290 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6033 9.9622 -2.1989 0.0003 -2.5104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0655 0.1474 1.5685 0.1644 0.0593 0.2809 0.0113 0.3204 :VZZ002: EFG INSIDE SPHERE 2 = -4.968997 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607694 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0692 0.0143 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9702 0.0296 -0.4256 0.0085 -0.4415 0.0020 -0.5269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1394 0.3016 0.1890 0.0607 0.2139 0.0123 0.2235 :VZZ003: EFG INSIDE SPHERE 3 = -0.130131 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000009 :SUM : SUM OF EIGENVALUES = -93.378953481 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.367901335 Ry :2S 001: 2S -59.286502523 Ry :2PP001: 2P* -50.989462375 Ry :2P 001: 2P -50.071972712 Ry :3S 001: 3S -5.954417135 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 361.859 0.000 0.000 361.859 :1S 002: 1S -860.307408213 Ry :2S 002: 2S -108.437663425 Ry :2PP002: 2P* -96.794489053 Ry :2P 002: 2P -94.107168666 Ry :3S 002: 3S -13.193662698 Ry :3PP002: 3P* -9.282576041 Ry :3P 002: 3P -8.913500186 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.458126 0.000000 14883.038333 14888.496459 :RTO002: 2 39.255526 0.000000 34991.630912 35030.886438 :RTO003: 3 13.986285 0.000000 0.000000 13.986285 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6667055 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451911 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8121961 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076949 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99687 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6697967 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450732 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8123086 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077198 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003961 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0002151 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001075 :DIS : CHARGE DISTANCE ( 0.0003961 for atom 1 spin 1) 0.0002396 :BIG check (qbig,qrms,qtot) 0.132D-03 0.189D-03 0.240D-03 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89662 DISTAN 0.0000828 :CHARG: CLM CHARGE TOTAL 3.07322 DISTAN 0.0001000 :REDuction and DMIX in Broyd: 1.0995 0.2000 :INFO : Dynamic rescale 0.444D+01 :INFO : Number of Memory Steps 8 Skipping 16 :INFO : Reduction 0.5118 Expected 0.4183 Next 0.6548 All 0.4079 :INFO : Bounds 0.309D+00 0.200D+00 0.153D+00 0.153D+00 :DIRM : MEMORY 8/8 RESCALE 4.441 RED 0.512 PRED 0.418 NEXT 0.655 :INFO : DMIXM and Projections 0.153D+00 0.655D+00 :DIRP : |BROYD|= 0.657D-03 |PRATT|= 0.232D-03 ANGLE= 28.8 DEGREES :DIRB : |BROYD|= 0.296D-02 |PRATT|= 0.788D-03 ANGLE= 30.4 DEGREES MSEC1 MIXING SCHEME WITH 0.153 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6697804 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451337 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122422 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077338 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864140 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.858 0.000 0.000 3.858 partial forces :FOR003: 3.ATOM 35.213 0.000 0.000 -35.213 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 3.858 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.213 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 3.858000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.213000000 partial forces --------- :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 = 0.37470E+00 :EFG001: EFG = 0.64328 *10**21 V / m**2 V20 TOT/SRF= 0.55710 0.01806 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.32164 0.00000 0.00000 -0.32164 0.00000 0.00000 0.00000 -0.32164 0.00000 0.00000 -0.32164 0.00000 0.00000 0.00000 0.64328 0.00000 0.00000 0.64328 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13589E+00 :EFG002: EFG = -4.93127 *10**21 V / m**2 V20 TOT/SRF= -4.27060 -0.00230 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.46563 0.00000 0.00000 2.46563 0.00000 0.00000 0.00000 2.46563 0.00000 0.00000 2.46563 0.00000 0.00000 0.00000 -4.93127 0.00000 0.00000 -4.93127 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49472E+00 :EFG003: EFG = -0.12923 *10**21 V / m**2 V20 TOT/SRF= -0.11192 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06462 0.00000 0.00000 0.06462 0.00000 0.00000 0.00000 0.06462 0.00000 0.00000 0.06462 0.00000 0.00000 0.00000 -0.12923 0.00000 0.00000 -0.12923 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.239 0.000 0.000 -358.239 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.180 0.000 0.000 -35.180 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429641E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429641E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594415E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594415E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6567690E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6567690E-02 :DEN : DENSITY INTEGRALS = -5977.286763 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50755 -0.53511 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04301 0.50755 -0.46453 v5,v5c,v5x -1.30230 -0.53511 -0.76719 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00057 0.67222 -0.67279 v5,v5c,v5x -0.00057 0.67222 -0.67279 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4689269 -3.4689269 -3.4607296 -3.4607296 -3.4585399 :EIG00006: -3.4566500 -2.9968837 -2.9965118 -2.2003295 -2.2002762 :EIG00011: -2.1998562 -2.1997033 -2.1985076 -2.1985076 -2.1983761 :EIG00016: -2.1983761 -2.1973838 -2.1973468 -0.4955390 -0.4023459 :EIG00021: 0.0011788 0.1326744 0.1794113 0.1794113 0.2430293 :EIG00026: 0.2523386 0.2523386 0.3258724 0.3562288 0.4122149 :EIG00031: 0.4122149 0.4255400 0.4740951 0.4769296 0.5992740 :EIG00036: 0.5992740 0.6129012 0.7582947 0.7764074 0.8266984 :EIG00041: 0.8266984 0.8285250 0.9278364 1.0831501 1.1342792 :EIG00046: 1.1342792 1.1662410 1.2005189 1.2167905 1.2167905 :EIG00051: 1.3280562 1.3715550 1.5023772 1.5053205 1.5053205 :EIG00056: 1.6298308 1.6298308 1.6602411 1.7200919 1.7200919 :EIG00061: 1.7579248 1.7819719 1.8200753 1.9567595 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127065 0.185949 2.00000000 :BAN00025: 25 0.162790 0.245528 2.00000000 :BAN00026: 26 0.198609 0.271132 2.00000000 :BAN00027: 27 0.249456 0.324955 2.00000000 :BAN00028: 28 0.270069 0.337164 2.00000000 :BAN00029: 29 0.275793 0.365708 2.00000000 :BAN00030: 30 0.275793 0.414580 1.99668932 :BAN00031: 31 0.358826 0.422495 1.85517782 :BAN00032: 32 0.358826 0.425540 1.70220208 :BAN00033: 33 0.396425 0.495871 0.27542831 :BAN00034: 34 0.397419 0.505108 0.17050247 :BAN00035: 35 0.458411 0.599274 0.00000000 :BAN00036: 36 0.462032 0.599290 0.00000000 :BAN00037: 37 0.612901 0.789506 0.00000000 :BAN00038: 38 0.625192 0.821014 0.00000000 :BAN00039: 39 0.705023 0.877728 0.00000000 Energy to separate low and high energystates: -0.04882 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40660 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245921 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3939 0.0293 2.1265 4.3069 0.0000 1.3919 1.3327 1.1995 2.4700 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0583 -3.4272 0.0592 -0.4501 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0872 0.3751 0.2017 6.3348 0.3012 0.0233 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = 0.618965 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812965 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575510.0215 0.0115 0.5464 1.0290 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6032 9.9622 -2.1989 0.0003 -2.5104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0655 0.1474 1.5686 0.1644 0.0593 0.2809 0.0113 0.3204 :VZZ002: EFG INSIDE SPHERE 2 = -4.968292 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607695 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1894 0.3312 0.0692 0.0143 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9702 0.0296 -0.4256 0.0085 -0.4415 0.0020 -0.5269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1394 0.3016 0.1890 0.0607 0.2139 0.0123 0.2235 :VZZ003: EFG INSIDE SPHERE 3 = -0.130136 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.378471636 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.368143643 Ry :2S 001: 2S -59.286621620 Ry :2PP001: 2P* -50.989597993 Ry :2P 001: 2P -50.072106854 Ry :3S 001: 3S -5.954410879 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 362.050 0.000 0.000 362.050 :1S 002: 1S -860.307341725 Ry :2S 002: 2S -108.437603622 Ry :2PP002: 2P* -96.794427623 Ry :2P 002: 2P -94.107107454 Ry :3S 002: 3S -13.193639753 Ry :3PP002: 3P* -9.282553906 Ry :3P 002: 3P -8.913478987 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.458031 0.000000 14883.041221 14888.499252 :RTO002: 2 39.255863 0.000000 34991.629761 35030.885624 :RTO003: 3 13.986276 0.000000 0.000000 13.986276 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6667797 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2450899 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122553 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076951 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6697804 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451337 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122422 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077338 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001483 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000818 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0001006 :DIS : CHARGE DISTANCE ( 0.0001483 for atom 1 spin 1) 0.0001102 :BIG check (qbig,qrms,qtot) 0.494D-04 0.804D-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 6.89611 DISTAN 0.0000518 :CHARG: CLM CHARGE TOTAL 3.07322 DISTAN 0.0000518 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.428D+01 :INFO : Number of Memory Steps 8 Skipping 17 :INFO : Reduction 0.5745 Expected 0.6548 Next 0.8514 All 0.5276 :INFO : Bounds 0.289D+00 0.200D+00 0.117D+00 0.117D+00 :DIRM : MEMORY 8/8 RESCALE 4.277 RED 0.575 PRED 0.655 NEXT 0.851 :INFO : DMIXM and Projections 0.117D+00 0.851D+00 :DIRP : |BROYD|= 0.357D-03 |PRATT|= 0.108D-03 ANGLE= 33.9 DEGREES :DIRB : |BROYD|= 0.130D-02 |PRATT|= 0.319D-03 ANGLE= 53.5 DEGREES MSEC1 MIXING SCHEME WITH 0.117 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6697959 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451511 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122227 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077282 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.811 0.000 0.000 3.811 partial forces :FOR003: 3.ATOM 35.180 0.000 0.000 -35.180 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 3.811 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.180 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 3.811000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.180000000 partial forces --------- :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 = 0.37469E+00 :EFG001: EFG = 0.63723 *10**21 V / m**2 V20 TOT/SRF= 0.55185 0.01805 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31861 0.00000 0.00000 -0.31861 0.00000 0.00000 0.00000 -0.31861 0.00000 0.00000 -0.31861 0.00000 0.00000 0.00000 0.63723 0.00000 0.00000 0.63723 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13588E+00 :EFG002: EFG = -4.93675 *10**21 V / m**2 V20 TOT/SRF= -4.27535 -0.00233 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.46838 0.00000 0.00000 2.46838 0.00000 0.00000 0.00000 2.46838 0.00000 0.00000 2.46838 0.00000 0.00000 0.00000 -4.93675 0.00000 0.00000 -4.93675 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49472E+00 :EFG003: EFG = -0.12924 *10**21 V / m**2 V20 TOT/SRF= -0.11193 -0.02423 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06462 0.00000 0.00000 0.06462 0.00000 0.00000 0.00000 0.06462 0.00000 0.00000 0.06462 0.00000 0.00000 0.00000 -0.12924 0.00000 0.00000 -0.12924 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 358.731 0.000 0.000 -358.731 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.158 0.000 0.000 -35.158 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429918E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429918E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594361E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594361E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6568067E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6568067E-02 :DEN : DENSITY INTEGRALS = -5977.285509 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50756 -0.53512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04303 0.50756 -0.46453 v5,v5c,v5x -1.30232 -0.53512 -0.76720 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00057 0.67222 -0.67279 v5,v5c,v5x -0.00057 0.67222 -0.67279 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4689514 -3.4689514 -3.4607542 -3.4607542 -3.4585415 :EIG00006: -3.4566515 -2.9968974 -2.9965255 -2.2003254 -2.2002721 :EIG00011: -2.1998523 -2.1996994 -2.1985015 -2.1985015 -2.1983701 :EIG00016: -2.1983701 -2.1973771 -2.1973401 -0.4955421 -0.4023486 :EIG00021: 0.0011803 0.1326626 0.1794058 0.1794058 0.2430103 :EIG00026: 0.2523347 0.2523347 0.3258709 0.3562256 0.4122079 :EIG00031: 0.4122079 0.4255156 0.4740709 0.4769300 0.5992692 :EIG00036: 0.5992692 0.6129003 0.7582809 0.7764077 0.8267000 :EIG00041: 0.8267000 0.8285251 0.9278353 1.0831538 1.1342786 :EIG00046: 1.1342786 1.1662453 1.2005213 1.2167892 1.2167892 :EIG00051: 1.3280551 1.3715524 1.5023723 1.5053216 1.5053216 :EIG00056: 1.6298314 1.6298314 1.6602343 1.7200893 1.7200893 :EIG00061: 1.7579280 1.7819699 1.8200726 1.9567619 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127065 0.185943 2.00000000 :BAN00025: 25 0.162787 0.245524 2.00000000 :BAN00026: 26 0.198604 0.271127 2.00000000 :BAN00027: 27 0.249451 0.324940 2.00000000 :BAN00028: 28 0.270062 0.337162 2.00000000 :BAN00029: 29 0.275783 0.365704 2.00000000 :BAN00030: 30 0.275783 0.414573 1.99668352 :BAN00031: 31 0.358813 0.422488 1.85512288 :BAN00032: 32 0.358813 0.425516 1.70237343 :BAN00033: 33 0.396418 0.495866 0.27534993 :BAN00034: 34 0.397410 0.505102 0.17047024 :BAN00035: 35 0.458405 0.599269 0.00000000 :BAN00036: 36 0.462025 0.599285 0.00000000 :BAN00037: 37 0.612900 0.789508 0.00000000 :BAN00038: 38 0.625194 0.821014 0.00000000 :BAN00039: 39 0.705021 0.877726 0.00000000 Energy to separate low and high energystates: -0.04882 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40659 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.246002 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3941 0.0293 2.1265 4.3069 0.0000 1.3918 1.3328 1.1995 2.4699 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0817 -0.4525 6.0583 -3.4272 0.0592 -0.4501 0.0057 -0.6788 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2998 0.0872 0.3751 0.2017 6.3348 0.3012 0.0233 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = 0.628022 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812943 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575510.0215 0.0115 0.5464 1.0290 0.0000 2.0059 2.0064 2.0044 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0068 -0.6032 9.9622 -2.1989 0.0003 -2.5104 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0655 0.1474 1.5685 0.1644 0.0593 0.2809 0.0113 0.3204 :VZZ002: EFG INSIDE SPHERE 2 = -4.967916 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607679 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1893 0.3312 0.0692 0.0143 0.1372 0.1939 0.0000 0.0197 0.0205 0.0071 0.0221 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0193 -2.9702 0.0296 -0.4256 0.0085 -0.4415 0.0020 -0.5269 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1700 0.1394 0.3016 0.1890 0.0607 0.2139 0.0123 0.2235 :VZZ003: EFG INSIDE SPHERE 3 = -0.130135 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000001 :SUM : SUM OF EIGENVALUES = -93.378808977 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.368239287 Ry :2S 001: 2S -59.286685326 Ry :2PP001: 2P* -50.989666130 Ry :2P 001: 2P -50.072174594 Ry :3S 001: 3S -5.954428758 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 362.386 0.000 0.000 362.386 :1S 002: 1S -860.307310891 Ry :2S 002: 2S -108.437580453 Ry :2PP002: 2P* -96.794403024 Ry :2P 002: 2P -94.107083043 Ry :3S 002: 3S -13.193633462 Ry :3PP002: 3P* -9.282547749 Ry :3P 002: 3P -8.913473128 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.458007 0.000000 14883.042246 14888.500253 :RTO002: 2 39.255961 0.000000 34991.629283 35030.885244 :RTO003: 3 13.986364 0.000000 0.000000 13.986364 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6666912 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451718 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122334 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076794 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6697959 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451511 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122227 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6077282 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000926 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000642 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000820 :DIS : CHARGE DISTANCE ( 0.0000926 for atom 1 spin 1) 0.0000796 :BIG check (qbig,qrms,qtot) 0.309D-04 0.569D-04 0.796D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89594 DISTAN 0.0000348 :CHARG: CLM CHARGE TOTAL 3.07322 DISTAN 0.0000377 :REDuction and DMIX in Broyd: 1.0998 0.2000 :INFO : Dynamic rescale 0.416D+01 :INFO : Number of Memory Steps 8 Skipping 18 :INFO : Reduction 0.7006 Expected 0.8514 Next 0.4012 All 0.7225 :INFO : Bounds 0.163D+00 0.200D+00 0.249D+00 0.163D+00 :DIRM : MEMORY 8/8 RESCALE 4.160 RED 0.701 PRED 0.851 NEXT 0.401 :INFO : DMIXM and Projections 0.163D+00 0.401D+00 :DIRP : |BROYD|= 0.337D-03 |PRATT|= 0.975D-04 ANGLE= 30.6 DEGREES :DIRB : |BROYD|= 0.169D-02 |PRATT|= 0.318D-03 ANGLE= 29.3 DEGREES MSEC1 MIXING SCHEME WITH 0.163 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6698279 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451409 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122464 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076988 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.655 0.000 0.000 3.655 partial forces :FOR003: 3.ATOM 35.158 0.000 0.000 -35.158 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 3.655 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.158 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 3.655000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.158000000 partial forces --------- :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 = 0.37470E+00 :EFG001: EFG = 0.63679 *10**21 V / m**2 V20 TOT/SRF= 0.55147 0.01807 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.31839 0.00000 0.00000 -0.31839 0.00000 0.00000 0.00000 -0.31839 0.00000 0.00000 -0.31839 0.00000 0.00000 0.00000 0.63679 0.00000 0.00000 0.63679 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As VCOUL-ZERO = 0.13590E+00 :EFG002: EFG = -4.93905 *10**21 V / m**2 V20 TOT/SRF= -4.27734 -0.00237 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.46952 0.00000 0.00000 2.46952 0.00000 0.00000 0.00000 2.46952 0.00000 0.00000 2.46952 0.00000 0.00000 0.00000 -4.93905 0.00000 0.00000 -4.93905 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Li VCOUL-ZERO = 0.49471E+00 :EFG003: EFG = -0.12928 *10**21 V / m**2 V20 TOT/SRF= -0.11196 -0.02425 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.06464 0.00000 0.00000 0.06464 0.00000 0.00000 0.00000 0.06464 0.00000 0.00000 0.06464 0.00000 0.00000 0.00000 -0.12928 0.00000 0.00000 -0.12928 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 359.992 0.000 0.000 -359.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.147 0.000 0.000 -35.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569666E-02 :DEN : DENSITY INTEGRALS = -5977.290066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50755 -0.53512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04303 0.50755 -0.46452 v5,v5c,v5x -1.30233 -0.53512 -0.76721 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00056 0.67222 -0.67278 v5,v5c,v5x -0.00056 0.67222 -0.67278 ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Fe :e__0001: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.4675 E(BOTTOM)= -3.500 E(TOP)= -3.435 LOCAL ORBITAL :E2_0001: E( 2)= 0.3250 E(BOTTOM)= 0.080 E(TOP)= 0.570 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM As :e__0002: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E2_0002: E( 2)= -2.2050 E(BOTTOM)= -2.260 E(TOP)= -2.150 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.300 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Li :e__0003: OVERALL ENERGY PARAMETER IS 0.3000 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= 0.3000 APW+lo :E0_0003: E( 0)= -2.9975 E(BOTTOM)= -3.010 E(TOP)= -2.985 LOCAL ORBITAL K= 0.00000 0.00000 0.00000 1 :RKM : MATRIX SIZE 597LOs: 58 RKM= 7.96 WEIGHT= 1.00 PGR: EIGENVALUES ARE: :EIG00001: -3.4689380 -3.4689380 -3.4607407 -3.4607407 -3.4585287 :EIG00006: -3.4566387 -2.9969544 -2.9965826 -2.2003150 -2.2002617 :EIG00011: -2.1998419 -2.1996889 -2.1984888 -2.1984888 -2.1983573 :EIG00016: -2.1983573 -2.1973636 -2.1973265 -0.4955351 -0.4023406 :EIG00021: 0.0011883 0.1326712 0.1794118 0.1794118 0.2430186 :EIG00026: 0.2523406 0.2523406 0.3258776 0.3562316 0.4122155 :EIG00031: 0.4122155 0.4255259 0.4740813 0.4769396 0.5992773 :EIG00036: 0.5992773 0.6129043 0.7582869 0.7764119 0.8267039 :EIG00041: 0.8267039 0.8285258 0.9278392 1.0831533 1.1342773 :EIG00046: 1.1342773 1.1662483 1.2005317 1.2167925 1.2167925 :EIG00051: 1.3280595 1.3715563 1.5023786 1.5053276 1.5053276 :EIG00056: 1.6298333 1.6298333 1.6602366 1.7200927 1.7200927 :EIG00061: 1.7579293 1.7819684 1.8200796 1.9567628 ******************************************************** :KPT : NUMBER OF K-POINTS: 330 :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5 Bandranges (emin - emax) and occupancy: :BAN00024: 24 0.127068 0.185949 2.00000000 :BAN00025: 25 0.162795 0.245529 2.00000000 :BAN00026: 26 0.198611 0.271133 2.00000000 :BAN00027: 27 0.249457 0.324948 2.00000000 :BAN00028: 28 0.270068 0.337169 2.00000000 :BAN00029: 29 0.275791 0.365711 2.00000000 :BAN00030: 30 0.275791 0.414580 1.99668409 :BAN00031: 31 0.358822 0.422495 1.85512904 :BAN00032: 32 0.358822 0.425526 1.70234980 :BAN00033: 33 0.396426 0.495874 0.27536330 :BAN00034: 34 0.397419 0.505111 0.17047377 :BAN00035: 35 0.458413 0.599277 0.00000000 :BAN00036: 36 0.462033 0.599293 0.00000000 :BAN00037: 37 0.612904 0.789512 0.00000000 :BAN00038: 38 0.625199 0.821019 0.00000000 :BAN00039: 39 0.705024 0.877732 0.00000000 Energy to separate low and high energystates: -0.04881 :NOE : NUMBER OF ELECTRONS = 64.000 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.40660 :POS001: AT.NR. -1 POSITION = 0.75000 0.25000 0.50000 MULTIPLICITY = 2 LMMAX 8 LM= 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 :CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 13.245978 :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL001: 0.3815 6.4334 6.3940 0.0293 2.1265 4.3068 0.0000 1.3918 1.3328 1.1995 2.4698 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL001: 0.0818 -0.4525 6.0583 -3.4272 0.0592 -0.4502 0.0058 -0.6787 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH001: 0.2997 0.0872 0.3751 0.2017 6.3348 0.3012 0.0235 0.2254 :VZZ001: EFG INSIDE SPHERE 1 = 0.627687 UP TO R = 2.41000 :POS002: AT.NR. -2 POSITION = 0.25000 0.25000 0.26350 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 12.812932 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL002: 1.2019 1.575510.0215 0.0115 0.5464 1.0290 0.0000 2.0058 2.0064 2.0043 4.0049 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL002: 1.1364 -0.4111 0.0069 -0.6034 9.9622 -2.1989 0.0002 -2.5655 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH002: 0.0656 0.1474 1.5686 0.1645 0.0593 0.2809 0.0113 0.3204 :VZZ002: EFG INSIDE SPHERE 2 = -4.967062 UP TO R = 2.14000 :POS003: AT.NR. -3 POSITION = 0.25000 0.25000 0.84590 MULTIPLICITY = 2 LMMAX 10 LM= 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 :CHA003: TOTAL CHARGE INSIDE SPHERE 3 = 2.607693 :PCS003: PARTIAL CHARGES SPHERE = 3 S,P,D,F,PZ,PXY,,D-Z2,D-XY,D-X2Y2,D-XZ,YZ :QTL003: 2.1893 0.3312 0.0692 0.0143 0.1372 0.1940 0.0000 0.0197 0.0205 0.0071 0.0220 0.0000 Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low E-f-low :EPL003: 2.0194 -2.9702 0.0296 -0.4256 0.0085 -0.4415 0.0020 -0.5265 Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi :EPH003: 0.1699 0.1394 0.3016 0.1890 0.0608 0.2139 0.0123 0.2235 :VZZ003: EFG INSIDE SPHERE 3 = -0.130137 UP TO R = 2.50000 :CHA : TOTAL CHARGE INSIDE UNIT CELL = 64.000000 :SUM : SUM OF EIGENVALUES = -93.378434837 1.ATOM Fe 5 CORE STATES :1S 001: 1S -513.368015938 Ry :2S 001: 2S -59.286572258 Ry :2PP001: 2P* -50.989538397 Ry :2P 001: 2P -50.072048174 Ry :3S 001: 3S -5.954414872 Ry 2.ATOM As 7 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO002: 2.ATOM 363.173 0.000 0.000 363.173 :1S 002: 1S -860.307236758 Ry :2S 002: 2S -108.437535130 Ry :2PP002: 2P* -96.794352854 Ry :2P 002: 2P -94.107033508 Ry :3S 002: 3S -13.193622094 Ry :3PP002: 3P* -9.282535966 Ry :3P 002: 3P -8.913461576 Ry 3.ATOM Li 1 CORE STATES CORE-FORCE in mRy/a.u. = |F| Fx Fy Fz :FCO003: 3.ATOM 0.000 0.000 0.000 0.000 :1S 003: 1S 0.000000000 Ry DENSITY AT NUCLEUS JATOM VALENCE SEMI-CORE CORE TOTAL :RTO001: 1 5.458040 0.000000 14883.039895 14888.497935 :RTO002: 2 39.255764 0.000000 34991.628515 35030.884279 :RTO003: 3 13.986696 0.000000 0.000000 13.986696 CHARGES OF NEW CHARGE DENSITY :NTO : TOTAL INTERSTITIAL CHARGE= 6.6667358 :NTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451471 :NTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122218 :NTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076933 :NEC01: NUCLEAR AND ELECTRONIC CHARGE 124.00000 123.99686 1.00003 CHARGES OF OLD CHARGE DENSITY :OTO : TOTAL INTERSTITIAL CHARGE= 6.6698279 :OTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451409 :OTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122464 :OTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076988 :NEC02: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 CONVERGENCE TEST :DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0001013 :DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000354 :DTO003: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 3 = 0.0000103 :DIS : CHARGE DISTANCE ( 0.0001013 for atom 1 spin 1) 0.0000490 :BIG check (qbig,qrms,qtot) 0.338D-04 0.440D-04 0.490D-04 ****************************************************** * MULTISECANT MIXING OPTIONS * * NFL Limit 0.100000 * * Diag Parm 0.000500 * * Standard Increase/Decrease Bounds * * Plane Wave SQRT Dynamic Rescaling * * Max Number of Memory Steps 8 * ****************************************************** :PLANE: INTERSTITIAL TOTAL 6.89600 DISTAN 0.0000207 :CHARG: CLM CHARGE TOTAL 3.07322 DISTAN 0.0000216 :REDuction and DMIX in Broyd: 1.0999 0.2000 :INFO : Dynamic rescale 0.404D+01 :INFO : Number of Memory Steps 8 Skipping 19 :INFO : Reduction 0.5837 Expected 0.4012 Next 0.3997 All 0.5755 :INFO : Bounds 0.282D+00 0.200D+00 0.250D+00 0.200D+00 :DIRM : MEMORY 8/8 RESCALE 4.040 RED 0.584 PRED 0.401 NEXT 0.400 :INFO : DMIXM and Projections 0.200D+00 0.400D+00 :DIRP : |BROYD|= 0.180D-03 |PRATT|= 0.691D-04 ANGLE= 12.6 DEGREES :DIRB : |BROYD|= 0.578D-03 |PRATT|= 0.224D-03 ANGLE= 20.7 DEGREES MSEC1 MIXING SCHEME WITH 0.200 CHARGES OF MIXED CHARGE DENSITY :CTO : TOTAL INTERSTITIAL CHARGE= 6.6698401 :CTO001: TOTAL CHARGE IN SPHERE 1 = 25.2451507 :CTO002: TOTAL CHARGE IN SPHERE 2 = 30.8122303 :CTO003: TOTAL CHARGE IN SPHERE 3 = 2.6076989 :NEC03: NUCLEAR AND ELECTRONIC CHARGE 124.00000 124.00000 1.00000 :ENE : ********** TOTAL ENERGY IN Ry = -14165.864144 TOTAL FORCE IN mRy/a.u. = |F| Fx Fy Fz with/without FOR in case.in2 :FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces :FOR002: 2.ATOM 3.181 0.000 0.000 3.181 partial forces :FOR003: 3.ATOM 35.147 0.000 0.000 -35.147 partial forces TOTAL FORCE WITH RESPECT TO GLOBAL CARTESIAN COORDINATES: :FCA001: 1.ATOM 0.000 0.000 0.000 partial forces :FCA002: 2.ATOM 0.000 0.000 3.181 partial forces :FCA003: 3.ATOM 0.000 0.000 -35.147 partial forces TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM: :FGL001: 1.ATOM 0.000000000 0.000000000 0.000000000 partial forces :FGL002: 2.ATOM 0.000000000 0.000000000 3.181000000 partial forces :FGL003: 3.ATOM 0.000000000 0.000000000 -35.147000000 partial forces