--------- :ITE650:650. ITERATION --------- :NATO : 3 INDEPENDEND AND 6 TOTAL ATOMS IN UNITCELL SUBSTANCE: NaFeAs LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.45930 7.45930 13.21131 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 735.09240 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 108 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.30672E+00 :EFG001: EFG = 0.24439 *10**21 V / m**2 V20 TOT/SRF= 0.21165 -0.01890 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 -0.12219 0.00000 0.00000 -0.12219 0.00000 0.00000 0.00000 -0.12219 0.00000 0.00000 -0.12219 0.00000 0.00000 0.00000 0.24439 0.00000 0.00000 0.24439 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 = 0.10476E+00 :EFG002: EFG = -1.74034 *10**21 V / m**2 V20 TOT/SRF= -1.50718 -0.00944 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 0.87017 0.00000 0.00000 0.87017 0.00000 0.00000 0.00000 0.87017 0.00000 0.00000 0.87017 0.00000 0.00000 0.00000 -1.74034 0.00000 0.00000 -1.74034 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 Na VCOUL-ZERO = 0.40411E+00 :EFG003: EFG = -0.51098 *10**21 V / m**2 V20 TOT/SRF= -0.44252 -0.02419 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 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 0.25549 0.00000 0.00000 0.25549 0.00000 0.00000 0.00000 -0.51098 0.00000 0.00000 -0.51098 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 544.004 0.000 0.000 -544.004 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 156.578 0.000 0.000 -156.578 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183242E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4183242E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906063E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3906063E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274596E-01 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.1274596E-01 :DEN : DENSITY INTEGRALS = -6269.141037 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.41199 -0.56182 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x 0.01846 0.41199 -0.39352 v5,v5c,v5x -1.31599 -0.56182 -0.75417 :VZERY:v0,v0c,v0x -0.65299 0.00000 -0.65299 v5,v5c,v5x -0.65299 0.00000 -0.65299 :VZERX:v0,v0c,v0x 0.03483 0.63653 -0.60170 v5,v5c,v5x 0.03483 0.63653 -0.60170