--------- :ITE510:510. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: MgFeGe LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.34125 7.34125 12.14089 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 654.32036 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.42260E+00 :EFG001: EFG = 0.25455 *10**21 V / m**2 V20 TOT/SRF= 0.22045 0.02257 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 -0.12728 0.00000 0.00000 -0.12728 0.00000 0.00000 0.00000 -0.12728 0.00000 0.00000 -0.12728 0.00000 0.00000 0.00000 0.25455 0.00000 0.00000 0.25455 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 Ge VCOUL-ZERO = 0.24285E+00 :EFG002: EFG = -2.17716 *10**21 V / m**2 V20 TOT/SRF= -1.88548 -0.01069 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 1.08858 0.00000 0.00000 1.08858 0.00000 0.00000 0.00000 1.08858 0.00000 0.00000 1.08858 0.00000 0.00000 0.00000 -2.17716 0.00000 0.00000 -2.17716 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 Mg VCOUL-ZERO = 0.43286E+00 :EFG003: EFG = -1.12319 *10**21 V / m**2 V20 TOT/SRF= -0.97271 -0.02401 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 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 0.56159 0.00000 0.00000 0.56159 0.00000 0.00000 0.00000 -1.12319 0.00000 0.00000 -1.12319 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 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 99.860 0.000 0.000 99.860 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 133.476 0.000 0.000 -133.476 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123794E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3123794E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231564E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3231564E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882610E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1882610E-02 :DEN : DENSITY INTEGRALS = -6085.455552 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.52155 -0.45898 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.02774 0.52155 -0.54928 v5,v5c,v5x -1.21376 -0.45898 -0.75478 :VZERY:v0,v0c,v0x -0.70622 0.00000 -0.70622 v5,v5c,v5x -0.70622 0.00000 -0.70622 :VZERX:v0,v0c,v0x 0.00111 0.69821 -0.69711 v5,v5c,v5x 0.00111 0.69821 -0.69711