--------- :ITE062: 62. ITERATION --------- :NATO : 2 INDEPENDEND AND 2 TOTAL ATOMS IN UNITCELL SUBSTANCE: UN-PM LATTICE = F :POT : POTENTIAL OPTION 11 :LAT : LATTICE CONSTANTS= 9.24076 9.24076 9.24076 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 197.27118 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 72 72 72 Factor: 2.00 ATOMNUMBER= 1 U VCOUL-ZERO = 0.83243E+00 ATOMNUMBER= 2 N VCOUL-ZERO = 0.73297E+00 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9582723E-02 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.9582723E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1331006E-04 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.1331006E-04 :DEN : DENSITY INTEGRALS = -20825.051380 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -3.28947 -3.28947 ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000 :VZERO:v0,v0c,v0x -4.51281 -3.28947 -1.22334 v5,v5c,v5x -4.51281 -3.28947 -1.22334 :VZERY:v0,v0c,v0x -0.86082 0.00000 -0.86082 v5,v5c,v5x -0.86082 0.00000 -0.86082 :VZERX:v0,v0c,v0x -0.86082 0.00000 -0.86082 v5,v5c,v5x -0.86082 0.00000 -0.86082