--------- :ITE069: 69. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: La2CuO4 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.15564 7.15564 24.80832 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 635.13208 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 192 Factor: 2.00 ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.40215E+00 :EFG001: EFG = -13.80887 *10**21 V / m**2 V20 TOT/SRF= -11.95883 -0.17420 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 6.90443 0.00000 0.00000 6.90443 0.00000 0.00000 0.00000 6.90443 0.00000 0.00000 6.90443 0.00000 0.00000 0.00000 -13.80887 0.00000 0.00000 -13.80887 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 La VCOUL-ZERO = 0.16895E+00 :EFG002: EFG = -17.56684 *10**21 V / m**2 V20 TOT/SRF= -15.21333 -0.05599 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 8.78342 0.00000 0.00000 8.78342 0.00000 0.00000 0.00000 8.78342 0.00000 0.00000 8.78342 0.00000 0.00000 0.00000 -17.56684 0.00000 0.00000 -17.56684 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 O VCOUL-ZERO = 0.70277E+00 :EFG003: EFG = 5.67936 *10**21 V / m**2 V20 TOT/SRF= -1.12593 -0.29887 V22 TOT/SRF= 5.02930 0.53411 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 5.67936 0.00000 0.00000 5.67936 0.00000 0.00000 0.00000 -4.37925 0.00000 0.00000 -4.37925 0.00000 0.00000 0.00000 -1.30011 0.00000 0.00000 -1.30011 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 = 0.54216 ATOMNUMBER= 4 O VCOUL-ZERO = 0.80916E+00 :EFG004: EFG = -2.67157 *10**21 V / m**2 V20 TOT/SRF= -2.31364 0.15040 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 1.33578 0.00000 0.00000 1.33578 0.00000 0.00000 0.00000 1.33578 0.00000 0.00000 1.33578 0.00000 0.00000 0.00000 -2.67157 0.00000 0.00000 -2.67157 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 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 504.311 0.000 0.000 -504.311 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 3.544 0.000 0.000 3.544 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210075E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1210075E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135410E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3135410E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6263458E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6263458E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970908E-04 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.7970908E-04 :DEN : DENSITY INTEGRALS = -14772.947981 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.49040 -0.49040 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.46518 -1.46518 :VZERO:v0,v0c,v0x -1.44387 -0.49040 -0.95347 v5,v5c,v5x -1.44387 -0.49040 -0.95347 :VZERY:v0,v0c,v0x -2.44785 -1.46518 -0.98267 v5,v5c,v5x -2.44785 -1.46518 -0.98267 :VZERX:v0,v0c,v0x -0.81237 0.00000 -0.81237 v5,v5c,v5x -0.81237 0.00000 -0.81237