--------- :ITE887:887. 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 = 0.51487E+00 :EFG001: EFG = 1.63312 *10**21 V / m**2 V20 TOT/SRF= 1.41433 -0.07403 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 -0.81656 0.00000 0.00000 -0.81656 0.00000 0.00000 0.00000 -0.81656 0.00000 0.00000 -0.81656 0.00000 0.00000 0.00000 1.63312 0.00000 0.00000 1.63312 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 = 0.33858E+00 :EFG002: EFG = -0.46613 *10**21 V / m**2 V20 TOT/SRF= -0.40368 -0.05033 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 0.23307 0.00000 0.00000 0.23307 0.00000 0.00000 0.00000 0.23307 0.00000 0.00000 0.23307 0.00000 0.00000 0.00000 -0.46613 0.00000 0.00000 -0.46613 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 = 0.66630E+00 :EFG003: EFG = 1.22627 *10**21 V / m**2 V20 TOT/SRF= 1.06198 -0.05375 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 -0.61313 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 -0.61313 0.00000 0.00000 -0.61313 0.00000 0.00000 0.00000 1.22627 0.00000 0.00000 1.22627 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 = 0.10429E+00 :EFG004: EFG = 1.12289 *10**21 V / m**2 V20 TOT/SRF= 0.97245 0.00538 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 -0.56144 0.00000 0.00000 -0.56144 0.00000 0.00000 0.00000 -0.56144 0.00000 0.00000 -0.56144 0.00000 0.00000 0.00000 1.12289 0.00000 0.00000 1.12289 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 449.943 0.000 0.000 449.943 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 922.819 0.000 0.000 922.819 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682353E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4682353E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818774E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2818774E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748279E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6748279E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125548E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4125548E-02 :DEN : DENSITY INTEGRALS = -15949.689145 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22516 -0.39672 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61751 0.22516 -0.84267 v5,v5c,v5x -1.21123 -0.39672 -0.81451 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35860 1.00382 -0.64522 v5,v5c,v5x 0.35860 1.00382 -0.64522