--------- :ITE057: 57. ITERATION --------- :NATO : 3 INDEPENDENT AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: K122 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.25655 7.25655 26.17272 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 689.09535 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 200 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.30396E+00 :EFG001: EFG = 0.80698 *10**21 V / m**2 V20 TOT/SRF= 0.69886 -0.04377 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 -0.40349 0.00000 0.00000 -0.40349 0.00000 0.00000 0.00000 -0.40349 0.00000 0.00000 -0.40349 0.00000 0.00000 0.00000 0.80698 0.00000 0.00000 0.80698 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 As1 VCOUL-ZERO = 0.11534E+00 :EFG002: EFG = -1.92388 *10**21 V / m**2 V20 TOT/SRF= -1.66613 0.00577 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 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 0.96194 0.00000 0.00000 0.96194 0.00000 0.00000 0.00000 -1.92388 0.00000 0.00000 -1.92388 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 K 1 VCOUL-ZERO = 0.36256E+00 :EFG003: EFG = -1.12373 *10**21 V / m**2 V20 TOT/SRF= -0.97318 -0.03389 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 0.56186 0.00000 0.00000 0.56186 0.00000 0.00000 0.00000 0.56186 0.00000 0.00000 0.56186 0.00000 0.00000 0.00000 -1.12373 0.00000 0.00000 -1.12373 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 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 965.980675502 0.000000000 0.000000000 -965.980675502 HELLMANN-FEYNMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 0.000000000 0.000000000 0.000000000 0.000000000 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198657E-02 :FIT001: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 1 0.4198657E-02 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481477E-03 :FIT002: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 2 0.4481477E-03 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948908E-02 :FIT003: LUSE= 13 SIGMA OF V-XC FIT FOR ATOM 3 0.1948908E-02 :DEN : DENSITY INTEGRAL = -6463.76081010 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.11832 -0.11832 ELS_POTENTIAL_AT Y=0 and Y=0.5: -0.84062 -0.84062 :VZERO:v0,v0c,v0x -0.72003 -0.11832 -0.60171 v5,v5c,v5x -0.72003 -0.11832 -0.60171 :VZERY:v0,v0c,v0x -1.54046 -0.84062 -0.69985 v5,v5c,v5x -1.54046 -0.84062 -0.69985 :VZERX:v0,v0c,v0x -0.67705 0.00000 -0.67705 v5,v5c,v5x -0.67705 0.00000 -0.67705