--------- :ITE019: 19. 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 = 0.59051E+00 :EFG001: EFG = -0.34614 *10**21 V / m**2 V20 TOT/SRF= -0.29977 -0.02192 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 0.17307 0.00000 0.00000 0.17307 0.00000 0.00000 0.00000 0.17307 0.00000 0.00000 0.17307 0.00000 0.00000 0.00000 -0.34614 0.00000 0.00000 -0.34614 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 = 0.34222E+00 :EFG002: EFG = -2.82655 *10**21 V / m**2 V20 TOT/SRF= -2.44786 -0.01835 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 1.41327 0.00000 0.00000 1.41327 0.00000 0.00000 0.00000 1.41327 0.00000 0.00000 1.41327 0.00000 0.00000 0.00000 -2.82655 0.00000 0.00000 -2.82655 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 = 0.61824E+00 :EFG003: EFG = 1.01767 *10**21 V / m**2 V20 TOT/SRF= 0.88132 -0.09327 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 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 -0.50883 0.00000 0.00000 -0.50883 0.00000 0.00000 0.00000 1.01767 0.00000 0.00000 1.01767 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 = 0.70357E-01 :EFG004: EFG = 2.12086 *10**21 V / m**2 V20 TOT/SRF= 1.83672 0.00595 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 -1.06043 0.00000 0.00000 -1.06043 0.00000 0.00000 0.00000 -1.06043 0.00000 0.00000 -1.06043 0.00000 0.00000 0.00000 2.12086 0.00000 0.00000 2.12086 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 489.054 0.000 0.000 489.054 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 927.001 0.000 0.000 927.001 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812152E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3812152E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927119E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3927119E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627113E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6627113E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218712E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4218712E-02 :DEN : DENSITY INTEGRALS = -19164.542967 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.17759 -0.22409 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.65669 0.17759 -0.83428 v5,v5c,v5x -0.98354 -0.22409 -0.75945 :VZERY:v0,v0c,v0x -0.75165 0.00000 -0.75165 v5,v5c,v5x -0.75165 0.00000 -0.75165 :VZERX:v0,v0c,v0x 0.33126 0.96399 -0.63274 v5,v5c,v5x 0.33126 0.96399 -0.63274