--------- :ITE300:300. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: SrFeAsF LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.53345 7.53345 16.85126 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 956.35639 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.40766E+00 :EFG001: EFG = 0.67300 *10**21 V / m**2 V20 TOT/SRF= 0.58283 -0.03346 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 -0.33650 0.00000 0.00000 -0.33650 0.00000 0.00000 0.00000 -0.33650 0.00000 0.00000 -0.33650 0.00000 0.00000 0.00000 0.67300 0.00000 0.00000 0.67300 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 As1 VCOUL-ZERO = 0.19928E+00 :EFG002: EFG = -2.78650 *10**21 V / m**2 V20 TOT/SRF= -2.41318 -0.02329 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 1.39325 0.00000 0.00000 1.39325 0.00000 0.00000 0.00000 1.39325 0.00000 0.00000 1.39325 0.00000 0.00000 0.00000 -2.78650 0.00000 0.00000 -2.78650 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 Sr1 VCOUL-ZERO = 0.10439E+00 :EFG003: EFG = -1.82846 *10**21 V / m**2 V20 TOT/SRF= -1.58349 -0.02227 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 0.91423 0.00000 0.00000 0.91423 0.00000 0.00000 0.00000 0.91423 0.00000 0.00000 0.91423 0.00000 0.00000 0.00000 -1.82846 0.00000 0.00000 -1.82846 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 F 1 VCOUL-ZERO = 0.54439E+00 :EFG004: EFG = 1.67902 *10**21 V / m**2 V20 TOT/SRF= 1.45407 0.05177 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 -0.83951 0.00000 0.00000 -0.83951 0.00000 0.00000 0.00000 -0.83951 0.00000 0.00000 -0.83951 0.00000 0.00000 0.00000 1.67902 0.00000 0.00000 1.67902 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 = 0.00000 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 779.775 0.000 0.000 779.775 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 144.366 0.000 0.000 -144.366 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 0.000 0.000 0.000 0.000 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033232E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4033232E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431758E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3431758E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637067E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.4637067E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.1171088E-01 :DEN : DENSITY INTEGRALS = -11403.525130 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.45174 0.32813 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -1.21501 -0.45174 -0.76327 v5,v5c,v5x -0.36597 0.32813 -0.69410 :VZERY:v0,v0c,v0x -0.70563 0.00000 -0.70563 v5,v5c,v5x -0.70563 0.00000 -0.70563 :VZERX:v0,v0c,v0x 0.19301 0.78471 -0.59169 v5,v5c,v5x 0.19301 0.78471 -0.59169