:ITE026: 26. ITERATION --------- :NATO : 10 INDEPENDENT AND 40 TOTAL ATOMS IN UNITCELL SUBSTANCE: BaAl4 LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 17.23903 17.23903 21.29721 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 6329.19029 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 144 144 180 Factor: 2.00 ATOMNUMBER= 1 Al VCOUL-ZERO = 0.37835E+00 :EFG001: EFG = -2.06020 *10**21 V / m**2 V20 TOT/SRF= 0.89209 0.01404 V22 TOT/SRF= -1.54515 -0.02432 V22M TOT/SRF= -0.00002 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.06020 -0.00002 0.00000 -2.06020 0.00000 0.00000 -0.00002 1.03011 0.00000 0.00000 1.03011 0.00000 0.00000 0.00000 1.03009 0.00000 0.00000 1.03009 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 = 0.00001 ATOMNUMBER= 2 Al VCOUL-ZERO = 0.37835E+00 :EFG002: EFG = -2.06023 *10**21 V / m**2 V20 TOT/SRF= 0.89203 0.01404 V22 TOT/SRF= -1.54522 -0.02432 V22M TOT/SRF= 0.00002 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.06023 0.00002 0.00000 -2.06023 0.00000 0.00000 0.00002 1.03021 0.00000 0.00000 1.03021 0.00000 0.00000 0.00000 1.03003 0.00000 0.00000 1.03003 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 = 0.00009 ATOMNUMBER= 3 Al VCOUL-ZERO = 0.37162E+00 :EFG003: EFG = -0.62549 *10**21 V / m**2 V20 TOT/SRF= -0.54169 0.03177 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 0.31275 0.00000 0.00000 0.31275 0.00000 0.00000 0.00000 0.31275 0.00000 0.00000 0.31275 0.00000 0.00000 0.00000 -0.62549 0.00000 0.00000 -0.62549 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 Al VCOUL-ZERO = 0.37162E+00 :EFG004: EFG = -0.62550 *10**21 V / m**2 V20 TOT/SRF= -0.54170 0.03177 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 0.31275 0.00000 0.00000 0.31275 0.00000 0.00000 0.00000 0.31275 0.00000 0.00000 0.31275 0.00000 0.00000 0.00000 -0.62550 0.00000 0.00000 -0.62550 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 ATOMNUMBER= 5 Al VCOUL-ZERO = 0.37162E+00 :EFG005: EFG = -0.62549 *10**21 V / m**2 V20 TOT/SRF= -0.54169 0.03177 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 0.31275 0.00000 0.00000 0.31275 0.00000 0.00000 0.00000 0.31274 0.00000 0.00000 0.31274 0.00000 0.00000 0.00000 -0.62549 0.00000 0.00000 -0.62549 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG005: ANGLE WITH OLD X-AXIS = 0.0 :ETA005: ASYMM. ETA = 0.00001 ATOMNUMBER= 6 Al VCOUL-ZERO = 0.37162E+00 :EFG006: EFG = -0.62552 *10**21 V / m**2 V20 TOT/SRF= 0.27086 -0.01588 V22 TOT/SRF= -0.46914 0.02751 V22M TOT/SRF= -0.00002 -0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.62552 -0.00002 0.00000 -0.62552 0.00000 0.00000 -0.00002 0.31276 0.00000 0.00000 0.31276 0.00000 0.00000 0.00000 0.31276 0.00000 0.00000 0.31276 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG006: ANGLE WITH OLD X-AXIS = 0.0 :ETA006: ASYMM. ETA = 0.00000