
 **** DERIVATIVE DATABASE ****    
+DDB, Version number    100401

  Note : temporary (transfer) database

    usepaw         0
     natom        16
      nkpt        42
    nsppol         1
      nsym        12
    ntypat         1
    occopt         1
     nband        34
     acell  0.74136285915000D+01  0.74136285915000D+01  0.48961895160000D+02
       amu  0.72610000000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.38000000000000D+02
    ecutsm  0.50000000000000D+00
     intxc         0
      iscf         7
       ixc         7
       kpt  0.41666666666667D-01  0.41666666666667D-01  0.25000000000000D+00
            0.12500000000000D+00  0.41666666666667D-01  0.25000000000000D+00
            0.20833333333333D+00  0.41666666666667D-01  0.25000000000000D+00
            0.29166666666667D+00  0.41666666666667D-01  0.25000000000000D+00
            0.37500000000000D+00  0.41666666666667D-01  0.25000000000000D+00
            0.45833333333333D+00  0.41666666666667D-01  0.25000000000000D+00
           -0.45833333333333D+00  0.41666666666667D-01  0.25000000000000D+00
           -0.37500000000000D+00  0.41666666666667D-01  0.25000000000000D+00
           -0.29166666666667D+00  0.41666666666667D-01  0.25000000000000D+00
           -0.20833333333333D+00  0.41666666666667D-01  0.25000000000000D+00
           -0.12500000000000D+00  0.41666666666667D-01  0.25000000000000D+00
           -0.41666666666667D-01  0.41666666666667D-01  0.25000000000000D+00
            0.12500000000000D+00  0.12500000000000D+00  0.25000000000000D+00
            0.20833333333333D+00  0.12500000000000D+00  0.25000000000000D+00
            0.29166666666667D+00  0.12500000000000D+00  0.25000000000000D+00
            0.37500000000000D+00  0.12500000000000D+00  0.25000000000000D+00
            0.45833333333333D+00  0.12500000000000D+00  0.25000000000000D+00
           -0.45833333333333D+00  0.12500000000000D+00  0.25000000000000D+00
           -0.37500000000000D+00  0.12500000000000D+00  0.25000000000000D+00
           -0.29166666666667D+00  0.12500000000000D+00  0.25000000000000D+00
           -0.20833333333333D+00  0.12500000000000D+00  0.25000000000000D+00
           -0.12500000000000D+00  0.12500000000000D+00  0.25000000000000D+00
            0.20833333333333D+00  0.20833333333333D+00  0.25000000000000D+00
            0.29166666666667D+00  0.20833333333333D+00  0.25000000000000D+00
            0.37500000000000D+00  0.20833333333333D+00  0.25000000000000D+00
            0.45833333333333D+00  0.20833333333333D+00  0.25000000000000D+00
           -0.45833333333333D+00  0.20833333333333D+00  0.25000000000000D+00
           -0.37500000000000D+00  0.20833333333333D+00  0.25000000000000D+00
           -0.29166666666667D+00  0.20833333333333D+00  0.25000000000000D+00
           -0.20833333333333D+00  0.20833333333333D+00  0.25000000000000D+00
            0.29166666666667D+00  0.29166666666667D+00  0.25000000000000D+00
            0.37500000000000D+00  0.29166666666667D+00  0.25000000000000D+00
            0.45833333333333D+00  0.29166666666667D+00  0.25000000000000D+00
           -0.45833333333333D+00  0.29166666666667D+00  0.25000000000000D+00
           -0.37500000000000D+00  0.29166666666667D+00  0.25000000000000D+00
           -0.29166666666667D+00  0.29166666666667D+00  0.25000000000000D+00
            0.37500000000000D+00  0.37500000000000D+00  0.25000000000000D+00
            0.45833333333333D+00  0.37500000000000D+00  0.25000000000000D+00
           -0.45833333333333D+00  0.37500000000000D+00  0.25000000000000D+00
           -0.37500000000000D+00  0.37500000000000D+00  0.25000000000000D+00
            0.45833333333333D+00  0.45833333333333D+00  0.25000000000000D+00
           -0.45833333333333D+00  0.45833333333333D+00  0.25000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        45   45  288
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.00000000000000D+00
            0.00000000000000D+00
     rprim  0.10000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.86602540378444D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.10000000000000D+01
  dfpt_sciss  0.00000000000000D+00
    spinat  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    symafm         1    1    1    1    1    1    1    1    1    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                   1   -1    0    0   -1    0    0    0   -1
                   0   -1    0    1   -1    0    0    0   -1
                  -1    0    0   -1    1    0    0    0    1
                  -1    1    0   -1    0    0    0    0    1
                   0    1    0    1    0    0    0    0   -1
                   1    0    0    0    1    0    0    0   -1
                   1   -1    0    0   -1    0    0    0    1
                   0   -1    0    1   -1    0    0    0    1
                  -1    0    0   -1    1    0    0    0   -1
                  -1    1    0   -1    0    0    0    0   -1
                   0    1    0    1    0    0    0    0    1
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00 -0.14899152728000D-31 -0.15643247399535D+00
            0.23854181932000D-31 -0.14899152728000D-31 -0.15643247399535D+00
            0.89550292040000D-32  0.00000000000000D+00  0.00000000000000D+00
            0.89550292040000D-32 -0.23854181932000D-31  0.00000000000000D+00
            0.23854181932000D-31 -0.23854181932000D-31 -0.15643247399535D+00
            0.00000000000000D+00  0.00000000000000D+00 -0.15643247399535D+00
            0.00000000000000D+00 -0.14899152728000D-31  0.00000000000000D+00
            0.23854181932000D-31 -0.14899152728000D-31  0.00000000000000D+00
            0.89550292040000D-32  0.00000000000000D+00 -0.15643247399535D+00
            0.89550292040000D-32 -0.23854181932000D-31 -0.15643247399535D+00
            0.23854181932000D-31 -0.23854181932000D-31  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.10000000000000D-01
     typat         1    1    1    1    1    1    1    1    1    1    1    1
                   1    1    1    1
       wtk  0.13888888888889D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.13888888888889D-01
            0.13888888888889D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.27777777777778D-01
            0.13888888888889D-01  0.13888888888889D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.13888888888889D-01
            0.13888888888889D-01  0.27777777777778D-01  0.27777777777778D-01
            0.27777777777778D-01  0.27777777777778D-01  0.13888888888889D-01
            0.13888888888889D-01  0.27777777777778D-01  0.27777777777778D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
      xred  0.10936403712000D-31 -0.12917778220000D-31  0.15020658465002D-03
            0.10936403712000D-31 -0.12917778220000D-31  0.93800944100325D-01
            0.33333333333333D+00  0.33333333333333D+00  0.12533913008232D+00
            0.33333333333333D+00  0.33333333333333D+00  0.21910626881232D+00
            0.10936403712000D-31 -0.12917778220000D-31  0.25051114007233D+00
            0.10936403712000D-31 -0.12917778220000D-31  0.34343297716232D+00
            0.66666666666667D+00  0.66666666666667D+00  0.37484730391232D+00
            0.66666666666667D+00  0.66666666666667D+00  0.46872022209232D+00
            0.10936403712000D-31 -0.12917778220000D-31  0.50013454884232D+00
            0.10936403712000D-31 -0.12917778220000D-31  0.59305638593232D+00
            0.33333333333333D+00  0.33333333333333D+00  0.62446125719232D+00
            0.33333333333333D+00  0.33333333333333D+00  0.71822839592233D+00
            0.10936403712000D-31 -0.12917778220000D-31  0.74976658190432D+00
            0.10936403712000D-31 -0.12917778220000D-31  0.84341731942000D+00
            0.33333333333333D+00  0.33333333333333D+00  0.87494902978233D+00
            0.33333333333333D+00  0.33333333333333D+00  0.96861849622232D+00
     znucl  0.32000000000000D+02
      zion  0.40000000000000D+01
 
 No information on the potentials yet 
 
 **** Database of total energy derivatives ****
 Number of data blocks=    2
  
 Total energy                 - # elements :       1
 -0.64059817842353D+02  0.00000000000000D+00
  
 1st derivatives              - # elements :      54
   1   1  0.00000000000000D+00  0.00000000000000D+00
   2   1  0.00000000000000D+00  0.00000000000000D+00
   3   1  0.10573185965354D-03  0.00000000000000D+00
   1   2  0.00000000000000D+00  0.00000000000000D+00
   2   2  0.00000000000000D+00  0.00000000000000D+00
   3   2  0.56814180860831D-04  0.00000000000000D+00
   1   3  0.00000000000000D+00  0.00000000000000D+00
   2   3  0.00000000000000D+00  0.00000000000000D+00
   3   3  0.52399701182686D-04  0.00000000000000D+00
   1   4  0.00000000000000D+00  0.00000000000000D+00
   2   4  0.00000000000000D+00  0.00000000000000D+00
   3   4 -0.66736542430279D-04  0.00000000000000D+00
   1   5  0.00000000000000D+00  0.00000000000000D+00
   2   5  0.00000000000000D+00  0.00000000000000D+00
   3   5 -0.45480855539919D-04  0.00000000000000D+00
   1   6  0.00000000000000D+00  0.00000000000000D+00
   2   6  0.00000000000000D+00  0.00000000000000D+00
   3   6 -0.69864842848447D-04  0.00000000000000D+00
   1   7  0.00000000000000D+00  0.00000000000000D+00
   2   7  0.00000000000000D+00  0.00000000000000D+00
   3   7 -0.23557887891345D-04  0.00000000000000D+00
   1   8  0.00000000000000D+00  0.00000000000000D+00
   2   8  0.00000000000000D+00  0.00000000000000D+00
   3   8  0.23557887891345D-04  0.00000000000000D+00
   1   9  0.00000000000000D+00  0.00000000000000D+00
   2   9  0.00000000000000D+00  0.00000000000000D+00
   3   9  0.69864842848447D-04  0.00000000000000D+00
   1  10  0.00000000000000D+00  0.00000000000000D+00
   2  10  0.00000000000000D+00  0.00000000000000D+00
   3  10  0.45480855539919D-04  0.00000000000000D+00
   1  11  0.00000000000000D+00  0.00000000000000D+00
   2  11  0.00000000000000D+00  0.00000000000000D+00
   3  11  0.66736542430279D-04  0.00000000000000D+00
   1  12  0.00000000000000D+00  0.00000000000000D+00
   2  12  0.00000000000000D+00  0.00000000000000D+00
   3  12 -0.52399701182686D-04  0.00000000000000D+00
   1  13  0.00000000000000D+00  0.00000000000000D+00
   2  13  0.00000000000000D+00  0.00000000000000D+00
   3  13 -0.56814180860831D-04  0.00000000000000D+00
   1  14  0.00000000000000D+00  0.00000000000000D+00
   2  14  0.00000000000000D+00  0.00000000000000D+00
   3  14 -0.10573185965354D-03  0.00000000000000D+00
   1  15  0.00000000000000D+00  0.00000000000000D+00
   2  15  0.00000000000000D+00  0.00000000000000D+00
   3  15  0.54365898567029D-05  0.00000000000000D+00
   1  16  0.00000000000000D+00  0.00000000000000D+00
   2  16  0.00000000000000D+00  0.00000000000000D+00
   3  16 -0.54365898567029D-05  0.00000000000000D+00
   1  19 -0.37680703241149D-05  0.00000000000000D+00
   2  19 -0.37680703241158D-05  0.00000000000000D+00
   3  19  0.76655477338518D-05  0.00000000000000D+00
   1  20  0.00000000000000D+00  0.00000000000000D+00
   2  20  0.00000000000000D+00  0.00000000000000D+00
   3  20  0.00000000000000D+00  0.00000000000000D+00
