--------- :ITE245:245. ITERATION --------- :NATO : 3 INDEPENDEND AND 5 TOTAL ATOMS IN UNITCELL SUBSTANCE: URu2Si2 LATTICE = B :POT : POTENTIAL OPTION 13 :LAT : LATTICE CONSTANTS= 7.79320 7.79320 18.05940 1.571 1.571 1.571 :VOL : UNIT CELL VOLUME = 548.40949 MODE OF CALCULATION IS = RELA NON-SPINPOLARIZED CALCULATION :IFFT : FFT-parameters: 60 60 144 Factor: 2.00 ATOMNUMBER= 1 U 1 VCOUL-ZERO = 0.42665E+00 :EFG001: EFG = -38.55820 *10**21 V / m**2 V20 TOT/SRF= -33.39238 -0.02765 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 19.27910 0.00000 0.00000 19.27910 0.00000 0.00000 0.00000 19.27910 0.00000 0.00000 19.27910 0.00000 0.00000 0.00000 -38.55820 0.00000 0.00000 -38.55820 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG001: ANGLE WITH OLD X-AXIS = 0.0 :ETA001: ASYMM. ETA = 0.00000 ATOMNUMBER= 2 Ru1 VCOUL-ZERO = 0.71505E+00 :EFG002: EFG = 4.33385 *10**21 V / m**2 V20 TOT/SRF= 3.75322 -0.05828 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -2.16692 0.00000 0.00000 -2.16692 0.00000 0.00000 0.00000 -2.16692 0.00000 0.00000 -2.16692 0.00000 0.00000 0.00000 4.33385 0.00000 0.00000 4.33385 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG002: ANGLE WITH OLD X-AXIS = 0.0 :ETA002: ASYMM. ETA = 0.00000 ATOMNUMBER= 3 Si1 VCOUL-ZERO = 0.57131E+00 :EFG003: EFG = 1.20202 *10**21 V / m**2 V20 TOT/SRF= 1.04098 0.02422 V22 TOT/SRF= 0.00000 0.00000 V22M TOT/SRF= 0.00000 0.00000 V21 TOT/SRF= 0.00000 0.00000 V21M TOT/SRF= 0.00000 0.00000 -0.60101 0.00000 0.00000 -0.60101 0.00000 0.00000 0.00000 -0.60101 0.00000 0.00000 -0.60101 0.00000 0.00000 0.00000 1.20202 0.00000 0.00000 1.20202 MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 :ANG003: ANGLE WITH OLD X-AXIS = 0.0 :ETA003: ASYMM. ETA = 0.00000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF001: 1.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF002: 2.ATOM 0.000 0.000 0.000 0.000 HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F| Fx Fy Fz :FHF003: 3.ATOM 293.674 0.000 0.000 293.674 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2937207E-03 :FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.2937207E-03 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563584E-02 :FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.2563584E-02 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499440E-03 :FIT003: SIGMA OF V-XC FIT FOR ATOM 3 0.8499440E-03 :DEN : DENSITY INTEGRALS = -28627.851778 (Ry) ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.55246 -0.55246 ELS_POTENTIAL_AT Y=0 and Y=0.5: -1.62102 -1.62102 :VZERO:v0,v0c,v0x -1.38447 -0.55246 -0.83200 v5,v5c,v5x -1.38447 -0.55246 -0.83200 :VZERY:v0,v0c,v0x -2.53988 -1.62102 -0.91887 v5,v5c,v5x -2.53988 -1.62102 -0.91887 :VZERX:v0,v0c,v0x -0.84444 0.00000 -0.84444 v5,v5c,v5x -0.84444 0.00000 -0.84444