---------
:ITE046: 46. ITERATION
            ---------

:NATO :    2 INDEPENDEND AND    8 TOTAL ATOMS IN UNITCELL
       SUBSTANCE: FeSi                                                        

       LATTICE                      = P   
:POT  : POTENTIAL OPTION   13
:LAT  : LATTICE CONSTANTS=  8.49054  8.49054  8.49054    1.571    1.571    1.571
:VOL  : UNIT CELL VOLUME =     612.07683
       MODE OF CALCULATION IS       = RELA
       NON-SPINPOLARIZED CALCULATION
:IFFT  : FFT-parameters:   72   72   72 Factor: 2.00
       ATOMNUMBER=  1 Fe1        VCOUL-ZERO =  0.64186E+00
:EFG001:                        EFG         =     2.61136   *10**21  V / m**2
                               V20  TOT/SRF=     2.26150     0.10745
                               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

             -1.30568    0.00000    0.00000       -1.30568    0.00000    0.00000
              0.00000   -1.30568    0.00000        0.00000   -1.30568    0.00000
              0.00000    0.00000    2.61136        0.00000    0.00000    2.61136

         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 Si2        VCOUL-ZERO =  0.38450E+00
:EFG002:                        EFG         =    -3.10697   *10**21  V / m**2
                               V20  TOT/SRF=    -2.69072     0.05498
                               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

              1.55349    0.00000    0.00000        1.55349    0.00000    0.00000
              0.00000    1.55349    0.00000        0.00000    1.55349    0.00000
              0.00000    0.00000   -3.10697        0.00000    0.00000   -3.10697

         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        108.946          0.000          0.000        108.946

       HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
:FHF002:   2.ATOM        180.612          0.000          0.000       -180.612

:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.1889704E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.1889704E-02
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.3600280E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.3600280E-03
:DEN  : DENSITY INTEGRALS =           -5375.789145   (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  -0.84013   0.00000  -0.84013 v5,v5c,v5x  -0.84013   0.00000  -0.84013
:VZERY:v0,v0c,v0x  -0.84013   0.00000  -0.84013 v5,v5c,v5x  -0.84013   0.00000  -0.84013
:VZERX:v0,v0c,v0x   0.14040   0.96512  -0.82472 v5,v5c,v5x   0.14040   0.96512  -0.82472