--------- :ITE989:989. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFeAsO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.62567 7.62567 16.51791 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 960.53113 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55093E+00 :EFG001: EFG = 0.84663 *10**21 V / m**2 V20 TOT/SRF= 0.73320 -0.03493 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 -0.42332 0.00000 0.00000 -0.42332 0.00000 0.00000 0.00000 -0.42332 0.00000 0.00000 -0.42332 0.00000 0.00000 0.00000 0.84663 0.00000 0.00000 0.84663 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 = 0.34435E+00 :EFG002: EFG = -1.82279 *10**21 V / m**2 V20 TOT/SRF= -1.57858 -0.02151 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 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 0.91139 0.00000 0.00000 0.91139 0.00000 0.00000 0.00000 -1.82279 0.00000 0.00000 -1.82279 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 O VCOUL-ZERO = 0.63949E+00 :EFG003: EFG = 1.08079 *10**21 V / m**2 V20 TOT/SRF= 0.93599 -0.09366 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 -0.54040 0.00000 0.00000 -0.54040 0.00000 0.00000 0.00000 -0.54040 0.00000 0.00000 -0.54040 0.00000 0.00000 0.00000 1.08079 0.00000 0.00000 1.08079 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 La VCOUL-ZERO = 0.90170E-01 :EFG004: EFG = 3.52676 *10**21 V / m**2 V20 TOT/SRF= 3.05426 0.01222 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 -1.76338 0.00000 0.00000 -1.76338 0.00000 0.00000 0.00000 -1.76338 0.00000 0.00000 -1.76338 0.00000 0.00000 0.00000 3.52676 0.00000 0.00000 3.52676 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 743.870 0.000 0.000 743.870 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF004: 4.ATOM 883.216 0.000 0.000 883.216 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003839E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4003839E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568258E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3568258E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653518E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6653518E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214163E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4214163E-02 :DEN : DENSITY INTEGRALS = -19163.437565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.19850 -0.29100 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63579 0.19850 -0.83429 v5,v5c,v5x -1.05141 -0.29100 -0.76040 :VZERY:v0,v0c,v0x -0.75293 0.00000 -0.75293 v5,v5c,v5x -0.75293 0.00000 -0.75293 :VZERX:v0,v0c,v0x 0.33449 0.96930 -0.63481 v5,v5c,v5x 0.33449 0.96930 -0.63481