--------- :ITE508:508. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: Ba122 LATTICE = CXZ :POT : POTENTIAL OPTION 5 :LAT : LATTICE CONSTANTS= 10.58965 10.58965 24.59820 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 1379.22962 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 192 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.51367E+00 :EFG001: EFG = 0.93991 *10**21 V / m**2 V20 TOT/SRF= 0.81399 -0.02747 V22 TOT/SRF= -0.30887 -0.00124 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.77883 0.00000 0.00000 -0.77883 0.00000 0.00000 0.00000 -0.16108 0.00000 0.00000 -0.16108 0.00000 0.00000 0.00000 0.93991 0.00000 0.00000 0.93991 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 = 0.65724 ATOMNUMBER= 2 Fe2 VCOUL-ZERO = 0.51350E+00 :EFG002: EFG = 0.94713 *10**21 V / m**2 V20 TOT/SRF= 0.82024 -0.02737 V22 TOT/SRF= -0.27682 -0.00112 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.75039 0.00000 0.00000 -0.75039 0.00000 0.00000 0.00000 -0.19675 0.00000 0.00000 -0.19675 0.00000 0.00000 0.00000 0.94713 0.00000 0.00000 0.94713 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 = 0.58454 ATOMNUMBER= 3 As1 VCOUL-ZERO = 0.29416E+00 :EFG003: EFG = 0.45323 *10**21 V / m**2 V20 TOT/SRF= -0.16259 0.00144 V22 TOT/SRF= -0.35936 -0.00617 V22M TOT/SRF= 0.00034 0.00006 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.26549 0.00034 0.00000 -0.26549 0.00000 0.00000 0.00034 0.45323 0.00000 0.00000 0.45323 0.00000 0.00000 0.00000 -0.18774 0.00000 0.00000 -0.18774 MAIN DIRECTIONS OF THE EFG 1.0000 0.0005 0.0000 -0.0005 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.17153 ATOMNUMBER= 4 Ba1 VCOUL-ZERO = 0.17344E+00 :EFG004: EFG = -8.84457 *10**21 V / m**2 V20 TOT/SRF= 3.83037 0.02140 V22 TOT/SRF= -6.63310 -0.03679 V22M TOT/SRF= -0.00560 -0.00004 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.84457 -0.00560 0.00000 -8.84457 0.00000 0.00000 -0.00560 4.42164 0.00000 0.00000 4.42164 0.00000 0.00000 0.00000 4.42293 0.00000 0.00000 4.42293 MAIN DIRECTIONS OF THE EFG 1.0000 -0.0004 0.0000 0.0004 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 0.0 :ETA004: ASYMM. ETA = 0.00015 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 455.213 -455.213 -0.263 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757426E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2757426E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750572E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2750572E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439513E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.3439513E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147685E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.2147685E-04 :DEN : DENSITY INTEGRALS = -24452.63219873 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.35639 -0.35639 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.60368 -0.60368 :VZERO:v0,v0c,v0x -1.13442 -0.35639 -0.77803 v5,v5c,v5x -1.13442 -0.35639 -0.77803 :VZERY:v0,v0c,v0x -1.41317 -0.60368 -0.80949 v5,v5c,v5x -1.41317 -0.60368 -0.80949 :VZERX:v0,v0c,v0x -0.46390 0.19289 -0.65680 v5,v5c,v5x -0.46390 0.19289 -0.65680