--------- :ITE087: 87. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: FeO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 8.14500 8.14500 8.14500 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 135.08691 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 64 64 64 Factor: 2.00 ATOMNUMBER= 1 Fe1 VCOUL-ZERO = 0.28315E+00 ATOMNUMBER= 2 O 1 VCOUL-ZERO = 0.48376E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245342E-01 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1245342E-01 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169767E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1169767E-02 :DEN : DENSITY INTEGRALS = -1145.689561 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.98106 -1.98106 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.01790 -1.98106 -1.03685 v5,v5c,v5x -3.01790 -1.98106 -1.03685 :VZERY:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094 :VZERX:v0,v0c,v0x -0.76094 0.00000 -0.76094 v5,v5c,v5x -0.76094 0.00000 -0.76094