



                              --------------------------------------------------
                                 S T R U C T U R A L   I N F O R M A T I O N
                              --------------------------------------------------


   SUBSTANCE                    =   GaN                                    s-o calc. M||  0.00  0.00  1.00        

   LATTICE                      = H   
   LATTICE CONSTANTS ARE        =   12.0564580  12.0564580  19.6115860
   NUMBER OF ATOMS IN UNITCELL  =  16
 Minimization Method: PORT
 mean tolf value:   2.00000000000000D-003
 number of parameters          48
 energy  -70.3676859999978     
 iter,iscf,iscft           1          67          64
 iter,iscf,iscft           1          67          65
 iter,iscf,iscft           1          67          66
 iter,iscf,iscft           1          67          67
 cup           1           1   14.8060080000000     
 cup           2           1   14.8091920000000     
 cup           3           1   14.8073550000000     
 cup           4           1   14.8051490000000     
 cup           5           1   14.8047960000000     
 cup           6           1   14.8049730000000     
 cup           7           1   14.8070020000000     
 cup           8           1   22.4322710000000     
 cup           9           1   2.46031000000000     
 cup          10           1   2.47752100000000     
 cup          11           1   2.45564100000000     
 cup          12           1   2.45679000000000     
 cup          13           1   2.45566300000000     
 cup          14           1   2.46126900000000     
 cup          15           1   2.45801300000000     
 cup          16           1   2.52295100000000     



====================
      S T O P  (FORCES SMALL)
====================

          best result in case.struct-file and case.finM-file


  #     atom   xyz  mult    coord.    (rel.)    F*mult    F/atom
     1     1     1     3  10.04705   0.83333   0.00000   0.00000
     2     1     2     3   2.00941   0.16667   0.00000   0.00000
     3     1     3     3  14.70869   0.75000   0.00000   0.00000
     4     2     1     3   0.00000   0.00000   0.00000   0.00000
     5     2     2     3   6.02823   0.50000   0.00000   0.00000
     6     2     3     3   0.00000   0.00000   0.00000   0.00000
     7     3     1     3   0.00000   0.00000   0.00000   0.00000
     8     3     2     3   6.02823   0.50000   0.00000   0.00000
     9     3     3     3   9.80579   0.50000   0.00000   0.00000
    10     4     1     1   0.00000   0.00000   0.00000   0.00000
    11     4     2     1   0.00000   0.00000   0.00000   0.00000
    12     4     3     1   0.00000   0.00000   0.00000   0.00000
    13     5     1     1   0.00000   0.00000   0.00000   0.00000
    14     5     2     1   0.00000   0.00000   0.00000   0.00000
    15     5     3     1   9.80579   0.50000   0.00000   0.00000
    16     6     1     1   4.01882   0.33333   0.00000   0.00000
    17     6     2     1   8.03764   0.66667   0.00000   0.00000
    18     6     3     1  14.70869   0.75000   0.00000   0.00000
    19     7     1     3  10.04705   0.83333   0.00000   0.00000
    20     7     2     3   2.00941   0.16667   0.00000   0.00000
    21     7     3     3   4.90290   0.25000   0.00000   0.00000
    22     8     1     1   4.01882   0.33333   0.00000   0.00000
    23     8     2     1   8.03764   0.66667   0.00000   0.00000
    24     8     3     1   4.90290   0.25000   0.00000   0.00000
    25     9     1     3  10.04705   0.83333   0.00000   0.00000
    26     9     2     3   2.00941   0.16667   0.00000   0.00000
    27     9     3     3  18.40547   0.93850   0.00000   0.00000
    28    10     1     3   0.00000   0.00000   0.00000   0.00000
    29    10     2     3   6.02823   0.50000   0.00000   0.00000
    30    10     3     3   3.69678   0.18850   0.00000   0.00000
    31    11     1     1   0.00000   0.00000   0.00000   0.00000
    32    11     2     1   0.00000   0.00000   0.00000   0.00000
    33    11     3     1   3.69678   0.18850   0.00000   0.00000
    34    12     1     1   4.01882   0.33333   0.00000   0.00000
    35    12     2     1   8.03764   0.66667   0.00000   0.00000
    36    12     3     1  18.40547   0.93850   0.00000   0.00000
    37    13     1     3  10.04705   0.83333   0.00000   0.00000
    38    13     2     3   2.00941   0.16667   0.00000   0.00000
    39    13     3     3   8.59968   0.43850   0.00000   0.00000
    40    14     1     3   0.00000   0.00000   0.00000   0.00000
    41    14     2     3   6.02823   0.50000   0.00000   0.00000
    42    14     3     3  13.50258   0.68850   0.00000   0.00000
    43    15     1     1   0.00000   0.00000   0.00000   0.00000
    44    15     2     1   0.00000   0.00000   0.00000   0.00000
    45    15     3     1  13.50258   0.68850   0.00000   0.00000
    46    16     1     1   4.01882   0.33333   0.00000   0.00000
    47    16     2     1   8.03764   0.66667   0.00000   0.00000
    48    16     3     1   8.59968   0.43850   0.00000   0.00000

          minimum energy =       -70.3676860000 Ryd 
