--------- :ITE118:118. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UO LATTICE = F :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 9.29745 9.29745 9.29745 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 200.92408 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U 2+ VCOUL-ZERO = 0.55455E+00 ATOMNUMBER= 2 O 2- VCOUL-ZERO = 0.96199E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196583E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.6196583E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277861E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.5277861E-02 :DEN : DENSITY INTEGRALS = -20849.84010565 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.97550 -3.97550 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.34089 -3.97550 -1.36539 v5,v5c,v5x -5.34089 -3.97550 -1.36539 :VZERY:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628 :VZERX:v0,v0c,v0x -0.88628 0.00000 -0.88628 v5,v5c,v5x -0.88628 0.00000 -0.88628