--------- :ITE031: 31. ITERATION --------- :NATO : 4 INDEPENDEND AND 7 TOTAL ATOMS IN UNITCELL SUBSTANCE: NpCoGa5( PRb 69 , 184411 2004 Colineau) LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.99849 7.99849 12.82158 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 820.27051 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 100 Factor: 2.00 ATOMNUMBER= 1 Np1 VCOUL-ZERO = 0.18698E+00 :EFG001: EFG = 2.10480 *10**21 V / m**2 V20 TOT/SRF= 1.82281 0.01286 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 -1.05240 0.00000 0.00000 -1.05240 0.00000 0.00000 0.00000 -1.05240 0.00000 0.00000 -1.05240 0.00000 0.00000 0.00000 2.10480 0.00000 0.00000 2.10480 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 Co1 VCOUL-ZERO = 0.57823E+00 :EFG002: EFG = -1.32622 *10**21 V / m**2 V20 TOT/SRF= -1.14854 -0.07551 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 0.66311 0.00000 0.00000 0.66311 0.00000 0.00000 0.00000 0.66311 0.00000 0.00000 0.66311 0.00000 0.00000 0.00000 -1.32622 0.00000 0.00000 -1.32622 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 Ga1 VCOUL-ZERO = 0.43173E+00 :EFG003: EFG = 8.95075 *10**21 V / m**2 V20 TOT/SRF= 7.75158 0.00295 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 -4.47538 0.00000 0.00000 -4.47538 0.00000 0.00000 0.00000 -4.47538 0.00000 0.00000 -4.47538 0.00000 0.00000 0.00000 8.95075 0.00000 0.00000 8.95075 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 Ga2 VCOUL-ZERO = 0.41280E+00 :EFG004: EFG = 13.31316 *10**21 V / m**2 V20 TOT/SRF= -4.26706 0.01537 V22 TOT/SRF= -10.84957 -0.00870 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -8.38599 0.00000 0.00000 -8.38599 0.00000 0.00000 0.00000 13.31316 0.00000 0.00000 13.31316 0.00000 0.00000 0.00000 -4.92717 0.00000 0.00000 -4.92717 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 = 0.25980 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 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 272.986 0.000 0.000 -272.986 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3771261E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3771261E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2585648E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2585648E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.2643378E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.2643378E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4877763E-03 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4877763E-03 :DEN : DENSITY INTEGRALS = -30772.39359809 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.11923 0.32692 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.98152 -1.11923 -0.86228 v5,v5c,v5x -0.34942 0.32692 -0.67634 :VZERY:v0,v0c,v0x -0.75396 0.00000 -0.75396 v5,v5c,v5x -0.75396 0.00000 -0.75396 :VZERX:v0,v0c,v0x -2.94840 -1.99506 -0.95334 v5,v5c,v5x -1.14843 -0.50382 -0.64462