--------- :ITE028: 28. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: LiFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.16471 7.16471 12.02603 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 617.33319 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 96 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.37470E+00 :EFG001: EFG = 0.63679 *10**21 V / m**2 V20 TOT/SRF= 0.55147 0.01807 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 -0.31839 0.00000 0.00000 -0.31839 0.00000 0.00000 0.00000 -0.31839 0.00000 0.00000 -0.31839 0.00000 0.00000 0.00000 0.63679 0.00000 0.00000 0.63679 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 As VCOUL-ZERO = 0.13590E+00 :EFG002: EFG = -4.93905 *10**21 V / m**2 V20 TOT/SRF= -4.27734 -0.00237 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 2.46952 0.00000 0.00000 2.46952 0.00000 0.00000 0.00000 2.46952 0.00000 0.00000 2.46952 0.00000 0.00000 0.00000 -4.93905 0.00000 0.00000 -4.93905 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 Li VCOUL-ZERO = 0.49471E+00 :EFG003: EFG = -0.12928 *10**21 V / m**2 V20 TOT/SRF= -0.11196 -0.02425 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 0.06464 0.00000 0.00000 0.06464 0.00000 0.00000 0.00000 0.06464 0.00000 0.00000 0.06464 0.00000 0.00000 0.00000 -0.12928 0.00000 0.00000 -0.12928 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 359.992 0.000 0.000 -359.992 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 35.147 0.000 0.000 -35.147 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429421E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4429421E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594339E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4594339E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569666E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6569666E-02 :DEN : DENSITY INTEGRALS = -5977.290066 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.50755 -0.53512 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.04303 0.50755 -0.46452 v5,v5c,v5x -1.30233 -0.53512 -0.76721 :VZERY:v0,v0c,v0x -0.68619 0.00000 -0.68619 v5,v5c,v5x -0.68619 0.00000 -0.68619 :VZERX:v0,v0c,v0x -0.00056 0.67222 -0.67278 v5,v5c,v5x -0.00056 0.67222 -0.67278