--------- :ITE044: 44. ITERATION --------- :NATO : 4 INDEPENDEND AND 10 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaNiO3 LATTICE = R :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.31283 10.31283 24.84273 :VOL : UNIT CELL VOLUME = 762.71790 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 96 96 96 Factor: 2.00 ATOMNUMBER= 1 Ni1 VCOUL-ZERO = 0.99475E-01 :EFG001: EFG = -0.10611 *10**21 V / m**2 V20 TOT/SRF= -0.09189 0.00317 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 0.05305 0.00000 0.00000 0.05305 0.00000 0.00000 0.00000 0.05305 0.00000 0.00000 0.05305 0.00000 0.00000 0.00000 -0.10611 0.00000 0.00000 -0.10611 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 Ni2 VCOUL-ZERO = 0.99133E-01 :EFG002: EFG = -0.11407 *10**21 V / m**2 V20 TOT/SRF= -0.09879 0.00310 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 0.05704 0.00000 0.00000 0.05704 0.00000 0.00000 0.00000 0.05704 0.00000 0.00000 0.05704 0.00000 0.00000 0.00000 -0.11407 0.00000 0.00000 -0.11407 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 La1 VCOUL-ZERO = 0.32775E+00 :EFG003: EFG = 4.21532 *10**21 V / m**2 V20 TOT/SRF= 3.65057 0.01058 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 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 -2.10766 0.00000 0.00000 -2.10766 0.00000 0.00000 0.00000 4.21532 0.00000 0.00000 4.21532 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 O 1 VCOUL-ZERO = 0.74612E+00 :EFG004: EFG = 10.83881 *10**21 V / m**2 V20 TOT/SRF= -0.13215 -0.04719 V22 TOT/SRF= -2.85486 -0.17979 V22M TOT/SRF= -4.94197 -0.31134 V21 TOT/SRF= -3.72656 -0.28017 V21M TOT/SRF= 6.45574 0.48531 -2.77856 -4.94197 -3.72656 10.83881 0.00000 0.00000 -4.94197 2.93116 6.45574 0.00000 -5.63100 0.00000 -3.72656 6.45574 -0.15260 0.00000 0.00000 -5.20780 MAIN DIRECTIONS OF THE EFG -0.5772 1.0000 0.3383 1.0000 0.5767 -0.5878 0.7830 0.0007 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03904 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 0.080 0.000 0.000 0.080 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.844 -33.424 -19.790 -0.283 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876288E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876288E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872463E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872463E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865651E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865651E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628913E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628913E-02 :DEN : DENSITY INTEGRALS = -16094.367691 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERY:v0,v0c,v0x -0.84434 0.00000 -0.84434 v5,v5c,v5x -0.84434 0.00000 -0.84434 :VZERX:v0,v0c,v0x 0.38420 0.77776 -0.39357 v5,v5c,v5x 0.38383 0.77741 -0.39358