--------- :ITE051: 51. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaFeAs122_NM LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.48804 7.48804 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.62014 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Ba VCOUL-ZERO = 0.17812E+00 :EFG001: EFG = -8.25462 *10**21 V / m**2 V20 TOT/SRF= -7.14871 -0.04169 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 4.12731 0.00000 0.00000 4.12731 0.00000 0.00000 0.00000 4.12731 0.00000 0.00000 4.12731 0.00000 0.00000 0.00000 -8.25462 0.00000 0.00000 -8.25462 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Fe VCOUL-ZERO = 0.51025E+00 :EFG002: EFG = 1.01301 *10**21 V / m**2 V20 TOT/SRF= 0.87729 -0.03017 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.50650 0.00000 0.00000 -0.50650 0.00000 0.00000 0.00000 -0.50650 0.00000 0.00000 -0.50650 0.00000 0.00000 0.00000 1.01301 0.00000 0.00000 1.01301 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 As VCOUL-ZERO = 0.29699E+00 :EFG003: EFG = -0.30862 *10**21 V / m**2 V20 TOT/SRF= -0.26727 -0.00690 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 0.15431 0.00000 0.00000 0.15431 0.00000 0.00000 0.00000 0.15431 0.00000 0.00000 0.15431 0.00000 0.00000 0.00000 -0.30862 0.00000 0.00000 -0.30862 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 574.562 0.000 0.000 574.562 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105997E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3105997E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045616E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045616E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858774E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3858774E-03 :DEN : DENSITY INTEGRALS = -12241.307430 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.77962 -0.77962 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.07954 -1.07954 :VZERO:v0,v0c,v0x -1.51969 -0.77962 -0.74007 v5,v5c,v5x -1.51969 -0.77962 -0.74007 :VZERY:v0,v0c,v0x -1.84197 -1.07954 -0.76242 v5,v5c,v5x -1.84197 -1.07954 -0.76242 :VZERX:v0,v0c,v0x -0.73107 0.00000 -0.73107 v5,v5c,v5x -0.73107 0.00000 -0.73107