--------- :ITE402:402. 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 = 0.34249E+00 :EFG001: EFG = 0.45623 *10**21 V / m**2 V20 TOT/SRF= 0.39511 -0.01035 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 -0.22811 0.00000 0.00000 -0.22811 0.00000 0.00000 0.00000 -0.22811 0.00000 0.00000 -0.22811 0.00000 0.00000 0.00000 0.45623 0.00000 0.00000 0.45623 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 = 0.14772E+00 :EFG002: EFG = -4.60051 *10**21 V / m**2 V20 TOT/SRF= -3.98415 0.00463 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 2.30025 0.00000 0.00000 2.30025 0.00000 0.00000 0.00000 2.30025 0.00000 0.00000 2.30025 0.00000 0.00000 0.00000 -4.60051 0.00000 0.00000 -4.60051 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 = 0.51502E+00 :EFG003: EFG = -0.10754 *10**21 V / m**2 V20 TOT/SRF= -0.09313 -0.00524 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 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 0.05377 0.00000 0.00000 0.00000 -0.10754 0.00000 0.00000 -0.10754 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 702.319 0.000 0.000 -702.319 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 15.249 0.000 0.000 -15.249 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402015E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4402015E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045601E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4045601E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556688E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6556688E-02 :DEN : DENSITY INTEGRALS = -5974.765923 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.54211 -0.60358 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.07609 0.54211 -0.46602 v5,v5c,v5x -1.37076 -0.60358 -0.76718 :VZERY:v0,v0c,v0x -0.68827 0.00000 -0.68827 v5,v5c,v5x -0.68827 0.00000 -0.68827 :VZERX:v0,v0c,v0x 0.00286 0.67834 -0.67547 v5,v5c,v5x 0.00286 0.67834 -0.67547