--------- :ITE399:399. 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 = 0.51717E+00 :EFG001: EFG = 1.43945 *10**21 V / m**2 V20 TOT/SRF= 1.24660 -0.07463 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 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 -0.71973 0.00000 0.00000 -0.71973 0.00000 0.00000 0.00000 1.43945 0.00000 0.00000 1.43945 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 = 0.33819E+00 :EFG002: EFG = -0.55920 *10**21 V / m**2 V20 TOT/SRF= -0.48428 -0.04982 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 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 0.27960 0.00000 0.00000 0.27960 0.00000 0.00000 0.00000 -0.55920 0.00000 0.00000 -0.55920 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 = 0.66541E+00 :EFG003: EFG = 1.22722 *10**21 V / m**2 V20 TOT/SRF= 1.06280 -0.05365 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 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 -0.61361 0.00000 0.00000 -0.61361 0.00000 0.00000 0.00000 1.22722 0.00000 0.00000 1.22722 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 = 0.10351E+00 :EFG004: EFG = 0.98183 *10**21 V / m**2 V20 TOT/SRF= 0.85029 0.00475 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 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 -0.49092 0.00000 0.00000 -0.49092 0.00000 0.00000 0.00000 0.98183 0.00000 0.00000 0.98183 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 442.817 0.000 0.000 442.817 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 917.382 0.000 0.000 917.382 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4639243E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2833071E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.6749299E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :FIT004: SIGMA OF V-XC FIT FOR ATOM 4 0.4126834E-02 :DEN : DENSITY INTEGRALS = -15949.626994 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.22431 -0.39458 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -0.61837 0.22431 -0.84268 v5,v5c,v5x -1.20898 -0.39458 -0.81440 :VZERY:v0,v0c,v0x -0.76718 0.00000 -0.76718 v5,v5c,v5x -0.76718 0.00000 -0.76718 :VZERX:v0,v0c,v0x 0.35847 1.00365 -0.64518 v5,v5c,v5x 0.35847 1.00365 -0.64518