--------- :ITE050: 50. ITERATION --------- :NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL SUBSTANCE: gamma-Ce LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.75288 9.75288 9.75288 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 231.92024 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 80 80 80 Factor: 2.00 ATOMNUMBER= 1 Ce1 VCOUL-ZERO = 0.25214E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441387E-04 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.4441387E-04 :DEN : DENSITY INTEGRALS = -6788.398805 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -2.40313 -2.40313 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -3.32706 -2.40313 -0.92393 v5,v5c,v5x -3.32706 -2.40313 -0.92393 :VZERY:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454 :VZERX:v0,v0c,v0x -0.70454 0.00000 -0.70454 v5,v5c,v5x -0.70454 0.00000 -0.70454