:ITE008: 8. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaAl4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.62944 8.62944 21.32557 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 794.02767 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 180 Factor: 2.00 ATOMNUMBER= 1 Ba1 VCOUL-ZERO = 0.65356E-01 :EFG001: EFG = 3.09895 *10**21 V / m**2 V20 TOT/SRF= 2.68377 0.01202 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 -1.54948 0.00000 0.00000 -1.54948 0.00000 0.00000 0.00000 -1.54948 0.00000 0.00000 -1.54948 0.00000 0.00000 0.00000 3.09895 0.00000 0.00000 3.09895 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 Al1 VCOUL-ZERO = 0.33104E+00 :EFG002: EFG = -2.04873 *10**21 V / m**2 V20 TOT/SRF= -1.77425 -0.03119 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 1.02437 0.00000 0.00000 1.02437 0.00000 0.00000 0.00000 1.02437 0.00000 0.00000 1.02437 0.00000 0.00000 0.00000 -2.04873 0.00000 0.00000 -2.04873 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 Al2 VCOUL-ZERO = 0.32767E+00 :EFG003: EFG = -0.60535 *10**21 V / m**2 V20 TOT/SRF= -0.52425 0.02464 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 0.30267 0.00000 0.00000 0.30267 0.00000 0.00000 0.00000 0.30267 0.00000 0.00000 0.30267 0.00000 0.00000 0.00000 -0.60535 0.00000 0.00000 -0.60535 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