--------- :ITE063: 63. 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 = 0.99390E-01 :EFG001: EFG = -0.11604 *10**21 V / m**2 V20 TOT/SRF= -0.10050 0.00309 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 0.05802 0.00000 0.00000 0.05802 0.00000 0.00000 0.00000 0.05802 0.00000 0.00000 0.05802 0.00000 0.00000 0.00000 -0.11604 0.00000 0.00000 -0.11604 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 = 0.99087E-01 :EFG002: EFG = -0.12828 *10**21 V / m**2 V20 TOT/SRF= -0.11109 0.00299 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 0.06414 0.00000 0.00000 0.06414 0.00000 0.00000 0.00000 0.06414 0.00000 0.00000 0.06414 0.00000 0.00000 0.00000 -0.12828 0.00000 0.00000 -0.12828 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 = 0.32774E+00 :EFG003: EFG = 4.21441 *10**21 V / m**2 V20 TOT/SRF= 3.64979 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 -2.10720 0.00000 0.00000 -2.10720 0.00000 0.00000 0.00000 -2.10720 0.00000 0.00000 -2.10720 0.00000 0.00000 0.00000 4.21441 0.00000 0.00000 4.21441 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 = 0.74613E+00 :EFG004: EFG = 10.83442 *10**21 V / m**2 V20 TOT/SRF= -0.13233 -0.04719 V22 TOT/SRF= -2.85432 -0.17981 V22M TOT/SRF= -4.93887 -0.31135 V21 TOT/SRF= -3.72456 -0.28019 V21M TOT/SRF= 6.45395 0.48537 -2.77792 -4.93887 -3.72456 10.83442 0.00000 0.00000 -4.93887 2.93071 6.45395 0.00000 -5.62794 0.00000 -3.72456 6.45395 -0.15280 0.00000 0.00000 -5.20648 MAIN DIRECTIONS OF THE EFG -0.5771 1.0000 0.3386 1.0000 0.5768 -0.5877 0.7830 0.0004 1.0000 :ANG004: ANGLE WITH OLD X-AXIS = 118.7 :ETA004: ASYMM. ETA = 0.03890 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 0.141 0.000 0.000 -0.141 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 38.968 -33.536 -19.844 -0.328 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876941E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1876941E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872803E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1872803E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865733E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.5865733E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628504E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1628504E-02 :DEN : DENSITY INTEGRALS = -16094.352483 (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 0.38412 0.77767 -0.39356 v5,v5c,v5x 0.38378 0.77736 -0.39358