---------
:ITE026: 26. ITERATION
            ---------

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

       LATTICE                      = P   
:POT  : POTENTIAL OPTION   13
:LAT  : LATTICE CONSTANTS=  7.12881  7.12881 10.43450    1.571    1.571    1.571
:VOL  : UNIT CELL VOLUME =     530.28024
       MODE OF CALCULATION IS       = RELA
       NON-SPINPOLARIZED CALCULATION
:IFFT  : FFT-parameters:   60   60   80 Factor: 2.00
       ATOMNUMBER=  1 Fe         VCOUL-ZERO =  0.34270E+00
:EFG001:                        EFG         =     0.14725   *10**21  V / m**2
                               V20  TOT/SRF=     0.12752    -0.02544
                               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

             -0.07362    0.00000    0.00000       -0.07362    0.00000    0.00000
              0.00000   -0.07362    0.00000        0.00000   -0.07362    0.00000
              0.00000    0.00000    0.14725        0.00000    0.00000    0.14725

         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 Se         VCOUL-ZERO =  0.11108E+00
:EFG002:                        EFG         =    -5.67087   *10**21  V / m**2
                               V20  TOT/SRF=    -4.91112     0.00367
                               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

              2.83543    0.00000    0.00000        2.83543    0.00000    0.00000
              0.00000    2.83543    0.00000        0.00000    2.83543    0.00000
              0.00000    0.00000   -5.67087        0.00000    0.00000   -5.67087

         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       1500.518          0.000          0.000       1500.518

:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.5564406E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.5564406E-02
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.4913827E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.4913827E-03
:DEN  : DENSITY INTEGRALS =           -6225.423519   (Ry)
       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -0.59529   0.61272
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x  -1.36327  -0.59529  -0.76797 v5,v5c,v5x   0.13818   0.61272  -0.47454
:VZERY:v0,v0c,v0x  -0.69068   0.00000  -0.69068 v5,v5c,v5x  -0.69068   0.00000  -0.69068
:VZERX:v0,v0c,v0x   0.07194   0.74644  -0.67451 v5,v5c,v5x   0.07194   0.74644  -0.67451