---------
:ITE014: 14. 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 =  0.31327E+00
:EFG001:                        EFG         =     0.41301   *10**21  V / m**2
                               V20  TOT/SRF=     0.35768    -0.05129
                               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

             -0.20650    0.00000    0.00000       -0.20650    0.00000    0.00000
              0.00000   -0.20650    0.00000        0.00000   -0.20650    0.00000
              0.00000    0.00000    0.41301        0.00000    0.00000    0.41301

         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 =  0.13071E+00
:EFG002:                        EFG         =    -4.09544   *10**21  V / m**2
                               V20  TOT/SRF=    -3.54676     0.01023
                               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

              2.04772    0.00000    0.00000        2.04772    0.00000    0.00000
              0.00000    2.04772    0.00000        0.00000    2.04772    0.00000
              0.00000    0.00000   -4.09544        0.00000    0.00000   -4.09544

         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       1787.976          0.000          0.000       1787.976

:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.5502114E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM  1  0.5502114E-02
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.4440875E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM  2  0.4440875E-03
:DEN  : DENSITY INTEGRALS =           -6223.955391   (Ry)
       ELS_POTENTIAL_AT Z=0 and Z=0.5:  -0.65957   0.65246
       ELS_POTENTIAL_AT Y=0 and Y=0.5:   0.00000   0.00000
:VZERO:v0,v0c,v0x  -1.42745  -0.65957  -0.76788 v5,v5c,v5x   0.17318   0.65246  -0.47928
:VZERY:v0,v0c,v0x  -0.69294   0.00000  -0.69294 v5,v5c,v5x  -0.69294   0.00000  -0.69294
:VZERX:v0,v0c,v0x   0.07550   0.75348  -0.67798 v5,v5c,v5x   0.07550   0.75348  -0.67798