--------- :ITE060: 60. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UC-PM LATTICE = F :POT : POTENTIAL OPTION 19 :LAT : LATTICE CONSTANTS= 9.37304 9.37304 9.37304 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 205.86481 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 90 90 90 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.61447E+00 ATOMNUMBER= 2 C VCOUL-ZERO = 0.97870E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025712E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1025712E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160504E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1160504E-02 :DEN : DENSITY INTEGRALS = -20811.330220 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -4.19288 -4.19288 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -5.60450 -4.19288 -1.41162 v5,v5c,v5x -5.60450 -4.19288 -1.41162 :VZERY:v0,v0c,v0x -0.90814 0.00000 -0.90814 v5,v5c,v5x -0.90814 0.00000 -0.90814 :VZERX:v0,v0c,v0x -0.90814 0.00000 -0.90814 v5,v5c,v5x -0.90814 0.00000 -0.90814