--------- :ITE632:632. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ca122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.31702 7.31702 22.16650 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 593.38392 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 180 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.45105E+00 :EFG001: EFG = 1.95948 *10**21 V / m**2 V20 TOT/SRF= 1.69696 -0.02502 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.97974 0.00000 0.00000 -0.97974 0.00000 0.00000 0.00000 -0.97974 0.00000 0.00000 -0.97974 0.00000 0.00000 0.00000 1.95948 0.00000 0.00000 1.95948 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.19987E+00 :EFG002: EFG = 2.63256 *10**21 V / m**2 V20 TOT/SRF= 2.27986 0.00776 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -1.31628 0.00000 0.00000 -1.31628 0.00000 0.00000 0.00000 -1.31628 0.00000 0.00000 -1.31628 0.00000 0.00000 0.00000 2.63256 0.00000 0.00000 2.63256 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 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 = 0.37883E+00 :EFG003: EFG = -0.82410 *10**21 V / m**2 V20 TOT/SRF= -0.71369 -0.04061 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.41205 0.00000 0.00000 0.41205 0.00000 0.00000 0.00000 0.41205 0.00000 0.00000 0.41205 0.00000 0.00000 0.00000 -0.82410 0.00000 0.00000 -0.82410 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 349.049 0.000 0.000 -349.049 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 0.4160452E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4160452E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332248E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4332248E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938604E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5938604E-02 :DEN : DENSITY INTEGRALS = -6541.715004 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.08491 -0.08491 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.99549 -0.99549 :VZERO:v0,v0c,v0x -0.74710 -0.08491 -0.66219 v5,v5c,v5x -0.74710 -0.08491 -0.66219 :VZERY:v0,v0c,v0x -1.76203 -0.99549 -0.76654 v5,v5c,v5x -1.76203 -0.99549 -0.76654 :VZERX:v0,v0c,v0x -0.73569 0.00000 -0.73569 v5,v5c,v5x -0.73569 0.00000 -0.73569