---------
:ITE025: 25. ITERATION
            ---------

:NATO :    2 INDEPENDEND AND    8 TOTAL ATOMS IN UNITCELL
       SUBSTANCE: RuSi B20                                                    

       LATTICE                      = P   
:POT  : POTENTIAL OPTION   13
:LAT  : LATTICE CONSTANTS=  8.90005  8.90005  8.90005    1.571    1.571    1.571
:VOL  : UNIT CELL VOLUME =     704.98017
       MODE OF CALCULATION IS       = RELA
       NON-SPINPOLARIZED CALCULATION
:IFFT  : FFT-parameters:   72   72   72 Factor: 2.00
       ATOMNUMBER=  1 Ru         VCOUL-ZERO =  0.69491E+00
:EFG001:                        EFG         =    10.01843   *10**21  V / m**2
                               V20  TOT/SRF=     8.67622     0.04946
                               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

             -5.00922    0.00000    0.00000       -5.00922    0.00000    0.00000
              0.00000   -5.00922    0.00000        0.00000   -5.00922    0.00000
              0.00000    0.00000   10.01843        0.00000    0.00000   10.01843

         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 Si         VCOUL-ZERO =  0.55569E+00
:EFG002:                        EFG         =    -3.41474   *10**21  V / m**2
                               V20  TOT/SRF=    -2.95725     0.08300
                               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

              1.70737    0.00000    0.00000        1.70737    0.00000    0.00000
              0.00000    1.70737    0.00000        0.00000    1.70737    0.00000
              0.00000    0.00000   -3.41474        0.00000    0.00000   -3.41474

         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


       HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
:FHF001:   1.ATOM        798.571          0.000          0.000        798.571

       HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
:FHF002:   2.ATOM        320.472          0.000          0.000       -320.472

:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.2184569E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.2184569E-02
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.9685546E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.9685546E-03
:DEN  : DENSITY INTEGRALS =          -15743.301691   (Ry)
       ELS_POTENTIAL_AT Z=0 and Z=0.5:   0.00000   0.00000
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x  -0.86920   0.00000  -0.86920 v5,v5c,v5x  -0.86920   0.00000  -0.86920
:VZERY:v0,v0c,v0x  -0.86920   0.00000  -0.86920 v5,v5c,v5x  -0.86920   0.00000  -0.86920
:VZERX:v0,v0c,v0x   0.17930   1.00911  -0.82981 v5,v5c,v5x   0.17930   1.00911  -0.82981