--------- :ITE027: 27. ITERATION --------- :NATO : 4 INDEPENDEND AND 8 TOTAL ATOMS IN UNITCELL SUBSTANCE: LaFePO LATTICE = P :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.49008 7.49008 16.08577 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 902.43360 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 128 Factor: 2.00 ATOMNUMBER= 1 Fe VCOUL-ZERO = 0.55058E+00 :EFG001: EFG = -0.73944 *10**21 V / m**2 V20 TOT/SRF= -0.64038 -0.07262 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 0.36972 0.00000 0.00000 0.36972 0.00000 0.00000 0.00000 0.36972 0.00000 0.00000 0.36972 0.00000 0.00000 0.00000 -0.73944 0.00000 0.00000 -0.73944 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 P VCOUL-ZERO = 0.33884E+00 :EFG002: EFG = -1.06371 *10**21 V / m**2 V20 TOT/SRF= -0.92120 -0.03998 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 0.53185 0.00000 0.00000 0.53185 0.00000 0.00000 0.00000 0.53185 0.00000 0.00000 0.53185 0.00000 0.00000 0.00000 -1.06371 0.00000 0.00000 -1.06371 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 = 0.64859E+00 :EFG003: EFG = 1.18120 *10**21 V / m**2 V20 TOT/SRF= 1.02295 -0.05380 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 -0.59060 0.00000 0.00000 -0.59060 0.00000 0.00000 0.00000 -0.59060 0.00000 0.00000 -0.59060 0.00000 0.00000 0.00000 1.18120 0.00000 0.00000 1.18120 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 = 0.87796E-01 :EFG004: EFG = -0.06494 *10**21 V / m**2 V20 TOT/SRF= -0.05624 0.00028 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 0.03247 0.00000 0.00000 0.03247 0.00000 0.00000 0.00000 0.03247 0.00000 0.00000 0.03247 0.00000 0.00000 0.00000 -0.06494 0.00000 0.00000 -0.06494 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 308.679 0.000 0.000 308.679 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 980.532 0.000 0.000 980.532 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448700E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4448700E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849694E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2849694E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732556E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6732556E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132499E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4132499E-02 :DEN : DENSITY INTEGRALS = -15950.984518 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.20756 -0.34487 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.63505 0.20756 -0.84261 v5,v5c,v5x -1.15844 -0.34487 -0.81357 :VZERY:v0,v0c,v0x -0.76615 0.00000 -0.76615 v5,v5c,v5x -0.76615 0.00000 -0.76615 :VZERX:v0,v0c,v0x 0.35609 0.99919 -0.64310 v5,v5c,v5x 0.35609 0.99919 -0.64310