--------- :ITE967:967. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.32212 7.32212 16.21612 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 869.40340 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.39259E+00 :EFG001: EFG = 0.97746 *10**21 V / m**2 V20 TOT/SRF= 0.84650 -0.02289 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.48873 0.00000 0.00000 -0.48873 0.00000 0.00000 0.00000 -0.48873 0.00000 0.00000 -0.48873 0.00000 0.00000 0.00000 0.97746 0.00000 0.00000 0.97746 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 As1 VCOUL-ZERO = 0.17756E+00 :EFG002: EFG = -4.39431 *10**21 V / m**2 V20 TOT/SRF= -3.80559 -0.01402 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 2.19716 0.00000 0.00000 2.19716 0.00000 0.00000 0.00000 2.19716 0.00000 0.00000 2.19716 0.00000 0.00000 0.00000 -4.39431 0.00000 0.00000 -4.39431 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Ca1 VCOUL-ZERO = 0.10532E+00 :EFG003: EFG = -0.04184 *10**21 V / m**2 V20 TOT/SRF= -0.03623 -0.01076 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 0.02092 0.00000 0.00000 0.02092 0.00000 0.00000 0.00000 -0.04184 0.00000 0.00000 -0.04184 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 ATOMNUMBER= 4 F 1 VCOUL-ZERO = 0.51431E+00 :EFG004: EFG = 1.30505 *10**21 V / m**2 V20 TOT/SRF= 1.13021 -0.01523 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.65253 0.00000 0.00000 -0.65253 0.00000 0.00000 0.00000 -0.65253 0.00000 0.00000 -0.65253 0.00000 0.00000 0.00000 1.30505 0.00000 0.00000 1.30505 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 792.465 0.000 0.000 792.465 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 100.443 0.000 0.000 -100.443 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159810E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4159810E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897106E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3897106E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312539E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1312539E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104992E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1104992E-01 :DEN : DENSITY INTEGRALS = -7306.534730 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.51826 0.20494 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.28695 -0.51826 -0.76868 v5,v5c,v5x -0.51989 0.20494 -0.72484 :VZERY:v0,v0c,v0x -0.71387 0.00000 -0.71387 v5,v5c,v5x -0.71387 0.00000 -0.71387 :VZERX:v0,v0c,v0x 0.14894 0.74862 -0.59969 v5,v5c,v5x 0.14894 0.74862 -0.59969