--------- :ITE204:204. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Sr122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.41585 7.41585 23.36534 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 642.48730 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.46581E+00 :EFG001: EFG = 1.46205 *10**21 V / m**2 V20 TOT/SRF= 1.26618 -0.02697 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.73103 0.00000 0.00000 -0.73103 0.00000 0.00000 0.00000 -0.73103 0.00000 0.00000 -0.73103 0.00000 0.00000 0.00000 1.46205 0.00000 0.00000 1.46205 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.25426E+00 :EFG002: EFG = 0.50181 *10**21 V / m**2 V20 TOT/SRF= 0.43458 -0.00530 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.25091 0.00000 0.00000 -0.25091 0.00000 0.00000 0.00000 -0.25091 0.00000 0.00000 -0.25091 0.00000 0.00000 0.00000 0.50181 0.00000 0.00000 0.50181 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Sr1 VCOUL-ZERO = 0.28066E+00 :EFG003: EFG = -2.63035 *10**21 V / m**2 V20 TOT/SRF= -2.27795 -0.04157 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 1.31518 0.00000 0.00000 1.31518 0.00000 0.00000 0.00000 1.31518 0.00000 0.00000 1.31518 0.00000 0.00000 0.00000 -2.63035 0.00000 0.00000 -2.63035 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 508.425 0.000 0.000 -508.425 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109913E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4109913E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059925E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4059925E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9546783E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.9546783E-03 :DEN : DENSITY INTEGRALS = -8590.151976 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.37723 -0.37723 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.01761 -1.01761 :VZERO:v0,v0c,v0x -1.07118 -0.37723 -0.69395 v5,v5c,v5x -1.07118 -0.37723 -0.69395 :VZERY:v0,v0c,v0x -1.78131 -1.01761 -0.76370 v5,v5c,v5x -1.78131 -1.01761 -0.76370 :VZERX:v0,v0c,v0x -0.72932 0.00000 -0.72932 v5,v5c,v5x -0.72932 0.00000 -0.72932