---------
:ITE401:401. ITERATION
            ---------

:NATO :    2 INDEPENDEND AND    4 TOTAL ATOMS IN UNITCELL
       SUBSTANCE: FeTe                                                        

       LATTICE                      = P   
:POT  : POTENTIAL OPTION   13
:LAT  : LATTICE CONSTANTS=  7.22235  7.22235 11.87712    1.571    1.571    1.571
:VOL  : UNIT CELL VOLUME =     619.53796
       MODE OF CALCULATION IS       = RELA
       NON-SPINPOLARIZED CALCULATION
:IFFT  : FFT-parameters:   60   60   96 Factor: 2.00
       ATOMNUMBER=  1 Fe         VCOUL-ZERO =  0.40852E+00
:EFG001:                        EFG         =    -0.32278   *10**21  V / m**2
                               V20  TOT/SRF=    -0.27954     0.00994
                               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

              0.16139    0.00000    0.00000        0.16139    0.00000    0.00000
              0.00000    0.16139    0.00000        0.00000    0.16139    0.00000
              0.00000    0.00000   -0.32278        0.00000    0.00000   -0.32278

         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 Te         VCOUL-ZERO =  0.10658E+00
:EFG002:                        EFG         =    -8.41215   *10**21  V / m**2
                               V20  TOT/SRF=    -7.28514     0.01403
                               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

              4.20608    0.00000    0.00000        4.20608    0.00000    0.00000
              0.00000    4.20608    0.00000        0.00000    4.20608    0.00000
              0.00000    0.00000   -8.41215        0.00000    0.00000   -8.41215

         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          0.000          0.000          0.000          0.000

       HELLMAN-FEYMAN-FORCE IN mRy/a.u. = |F|  Fx       Fy             Fz
:FHF002:   2.ATOM        802.719          0.000          0.000        802.719

:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.4441361E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.4441361E-02
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.4394098E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.4394098E-03
:DEN  : DENSITY INTEGRALS =          -12809.103990   (Ry)
       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -0.48867   0.64093
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x  -1.22210  -0.48867  -0.73343 v5,v5c,v5x   0.12956   0.64093  -0.51137
:VZERY:v0,v0c,v0x  -0.68533   0.00000  -0.68533 v5,v5c,v5x  -0.68533   0.00000  -0.68533
:VZERX:v0,v0c,v0x   0.01092   0.71230  -0.70138 v5,v5c,v5x   0.01092   0.71230  -0.70138