--------- :ITE200:200. ITERATION --------- :NATO : 2 INDEPENDEND AND 3 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO2-PM LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 10.34059 10.34059 10.34059 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 276.42374 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.12855E+00 ATOMNUMBER= 2 O VCOUL-ZERO = 0.74175E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497318E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4497318E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993740E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.4993740E-02 :DEN : DENSITY INTEGRALS = -20897.705477 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.76699 -2.76699 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.41749 -2.76699 -0.65050 v5,v5c,v5x -3.41749 -2.76699 -0.65050 :VZERY:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728 :VZERX:v0,v0c,v0x -0.79728 0.00000 -0.79728 v5,v5c,v5x -0.79728 0.00000 -0.79728