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

  Note : temporary (transfer) database

    usepaw         0
     natom        32
      nkpt        42
    nsppol         1
      nsym        12
    ntypat         1
    occopt         1
     nband        66
     acell  0.74136285915000D+01  0.74136285915000D+01  0.97923790320000D+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  0.50000000000000D+00
            0.12500000000000D+00  0.41666666666667D-01  0.50000000000000D+00
            0.20833333333333D+00  0.41666666666667D-01  0.50000000000000D+00
            0.29166666666667D+00  0.41666666666667D-01  0.50000000000000D+00
            0.37500000000000D+00  0.41666666666667D-01  0.50000000000000D+00
            0.45833333333333D+00  0.41666666666667D-01  0.50000000000000D+00
           -0.45833333333333D+00  0.41666666666667D-01  0.50000000000000D+00
           -0.37500000000000D+00  0.41666666666667D-01  0.50000000000000D+00
           -0.29166666666667D+00  0.41666666666667D-01  0.50000000000000D+00
           -0.20833333333333D+00  0.41666666666667D-01  0.50000000000000D+00
           -0.12500000000000D+00  0.41666666666667D-01  0.50000000000000D+00
           -0.41666666666667D-01  0.41666666666667D-01  0.50000000000000D+00
            0.12500000000000D+00  0.12500000000000D+00  0.50000000000000D+00
            0.20833333333333D+00  0.12500000000000D+00  0.50000000000000D+00
            0.29166666666667D+00  0.12500000000000D+00  0.50000000000000D+00
            0.37500000000000D+00  0.12500000000000D+00  0.50000000000000D+00
            0.45833333333333D+00  0.12500000000000D+00  0.50000000000000D+00
           -0.45833333333333D+00  0.12500000000000D+00  0.50000000000000D+00
           -0.37500000000000D+00  0.12500000000000D+00  0.50000000000000D+00
           -0.29166666666667D+00  0.12500000000000D+00  0.50000000000000D+00
           -0.20833333333333D+00  0.12500000000000D+00  0.50000000000000D+00
           -0.12500000000000D+00  0.12500000000000D+00  0.50000000000000D+00
            0.20833333333333D+00  0.20833333333333D+00  0.50000000000000D+00
            0.29166666666667D+00  0.20833333333333D+00  0.50000000000000D+00
            0.37500000000000D+00  0.20833333333333D+00  0.50000000000000D+00
            0.45833333333333D+00  0.20833333333333D+00  0.50000000000000D+00
           -0.45833333333333D+00  0.20833333333333D+00  0.50000000000000D+00
           -0.37500000000000D+00  0.20833333333333D+00  0.50000000000000D+00
           -0.29166666666667D+00  0.20833333333333D+00  0.50000000000000D+00
           -0.20833333333333D+00  0.20833333333333D+00  0.50000000000000D+00
            0.29166666666667D+00  0.29166666666667D+00  0.50000000000000D+00
            0.37500000000000D+00  0.29166666666667D+00  0.50000000000000D+00
            0.45833333333333D+00  0.29166666666667D+00  0.50000000000000D+00
           -0.45833333333333D+00  0.29166666666667D+00  0.50000000000000D+00
           -0.37500000000000D+00  0.29166666666667D+00  0.50000000000000D+00
           -0.29166666666667D+00  0.29166666666667D+00  0.50000000000000D+00
            0.37500000000000D+00  0.37500000000000D+00  0.50000000000000D+00
            0.45833333333333D+00  0.37500000000000D+00  0.50000000000000D+00
           -0.45833333333333D+00  0.37500000000000D+00  0.50000000000000D+00
           -0.37500000000000D+00  0.37500000000000D+00  0.50000000000000D+00
            0.45833333333333D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.45833333333333D+00  0.45833333333333D+00  0.50000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        45   45  576
    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  0.20000000000000D+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
            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 -0.15501879765100D-32 -0.78216236999668D-01
            0.15740697245900D-32 -0.15501879765100D-32 -0.78216236999668D-01
            0.23881748080000D-34  0.00000000000000D+00  0.00000000000000D+00
            0.23881748080000D-34 -0.15740697245900D-32  0.00000000000000D+00
            0.15740697245900D-32 -0.15740697245900D-32 -0.78216236999668D-01
            0.00000000000000D+00  0.00000000000000D+00 -0.78216236999668D-01
            0.00000000000000D+00 -0.15501879765100D-32  0.00000000000000D+00
            0.15740697245900D-32 -0.15501879765100D-32  0.00000000000000D+00
            0.23881748080000D-34  0.00000000000000D+00 -0.78216236999668D-01
            0.23881748080000D-34 -0.15740697245900D-32 -0.78216236999668D-01
            0.15740697245900D-32 -0.15740697245900D-32  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    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  0.53265049089000D-33 -0.10414192337000D-32  0.38368720332014D-04
            0.53265049089000D-33 -0.10414192337000D-32  0.46846308628666D-01
            0.33333333333333D+00  0.33333333333333D+00  0.62588842222166D-01
            0.33333333333333D+00  0.33333333333333D+00  0.10939641063017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.12513883488017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.17194654034017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.18768951159017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.23449796458017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.25023937642017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.29703921275017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.31278462732017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.35964268997017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.37531986575017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.42175490273017D+00
            0.66666666666667D+00  0.66666666666667D+00  0.43743669931017D+00
            0.66666666666667D+00  0.66666666666667D+00  0.48434706369017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.50002886027017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.54646389725017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.56214107303017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.60899913568017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.62474455025017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.67154438658017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.68728579842017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.73409425141017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.74983722266017D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.79664492812017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.81238735237017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.85919492077817D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.87493745437167D+00
            0.53265049089000D-33 -0.10414192337000D-32  0.92174539428000D+00
            0.33333333333333D+00  0.33333333333333D+00  0.93748801227017D+00
            0.33333333333333D+00  0.33333333333333D+00  0.98429575073017D+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
 -0.12811696830079D+03  0.00000000000000D+00
  
 1st derivatives              - # elements :     102
   1   1  0.00000000000000D+00  0.00000000000000D+00
   2   1  0.00000000000000D+00  0.00000000000000D+00
   3   1 -0.17361632372316D-04  0.00000000000000D+00
   1   2  0.00000000000000D+00  0.00000000000000D+00
   2   2  0.00000000000000D+00  0.00000000000000D+00
   3   2  0.11081913358104D-03  0.00000000000000D+00
   1   3  0.00000000000000D+00  0.00000000000000D+00
   2   3  0.00000000000000D+00  0.00000000000000D+00
   3   3  0.72957336595694D-04  0.00000000000000D+00
   1   4  0.00000000000000D+00  0.00000000000000D+00
   2   4  0.00000000000000D+00  0.00000000000000D+00
   3   4 -0.10870583684910D-03  0.00000000000000D+00
   1   5  0.00000000000000D+00  0.00000000000000D+00
   2   5  0.00000000000000D+00  0.00000000000000D+00
   3   5 -0.65030594154622D-04  0.00000000000000D+00
   1   6  0.00000000000000D+00  0.00000000000000D+00
   2   6  0.00000000000000D+00  0.00000000000000D+00
   3   6  0.44954971459387D-04  0.00000000000000D+00
   1   7  0.00000000000000D+00  0.00000000000000D+00
   2   7  0.00000000000000D+00  0.00000000000000D+00
   3   7 -0.78217996924177D-04  0.00000000000000D+00
   1   8  0.00000000000000D+00  0.00000000000000D+00
   2   8  0.00000000000000D+00  0.00000000000000D+00
   3   8  0.44315274217739D-04  0.00000000000000D+00
   1   9  0.00000000000000D+00  0.00000000000000D+00
   2   9  0.00000000000000D+00  0.00000000000000D+00
   3   9  0.50155168549438D-04  0.00000000000000D+00
   1  10  0.00000000000000D+00  0.00000000000000D+00
   2  10  0.00000000000000D+00  0.00000000000000D+00
   3  10  0.41295593632983D-04  0.00000000000000D+00
   1  11  0.00000000000000D+00  0.00000000000000D+00
   2  11  0.00000000000000D+00  0.00000000000000D+00
   3  11 -0.51122170659701D-04  0.00000000000000D+00
   1  12  0.00000000000000D+00  0.00000000000000D+00
   2  12  0.00000000000000D+00  0.00000000000000D+00
   3  12  0.83994864135134D-04  0.00000000000000D+00
   1  13  0.00000000000000D+00  0.00000000000000D+00
   2  13  0.00000000000000D+00  0.00000000000000D+00
   3  13 -0.10402176776101D-03  0.00000000000000D+00
   1  14  0.00000000000000D+00  0.00000000000000D+00
   2  14  0.00000000000000D+00  0.00000000000000D+00
   3  14 -0.42711242682855D-04  0.00000000000000D+00
   1  15  0.00000000000000D+00  0.00000000000000D+00
   2  15  0.00000000000000D+00  0.00000000000000D+00
   3  15 -0.15549083185424D-04  0.00000000000000D+00
   1  16  0.00000000000000D+00  0.00000000000000D+00
   2  16  0.00000000000000D+00  0.00000000000000D+00
   3  16  0.15549083185424D-04  0.00000000000000D+00
   1  17  0.00000000000000D+00  0.00000000000000D+00
   2  17  0.00000000000000D+00  0.00000000000000D+00
   3  17  0.42711242682855D-04  0.00000000000000D+00
   1  18  0.00000000000000D+00  0.00000000000000D+00
   2  18  0.00000000000000D+00  0.00000000000000D+00
   3  18  0.10402176776101D-03  0.00000000000000D+00
   1  19  0.00000000000000D+00  0.00000000000000D+00
   2  19  0.00000000000000D+00  0.00000000000000D+00
   3  19 -0.83994864135134D-04  0.00000000000000D+00
   1  20  0.00000000000000D+00  0.00000000000000D+00
   2  20  0.00000000000000D+00  0.00000000000000D+00
   3  20  0.51122170659701D-04  0.00000000000000D+00
   1  21  0.00000000000000D+00  0.00000000000000D+00
   2  21  0.00000000000000D+00  0.00000000000000D+00
   3  21 -0.41295593632983D-04  0.00000000000000D+00
   1  22  0.00000000000000D+00  0.00000000000000D+00
   2  22  0.00000000000000D+00  0.00000000000000D+00
   3  22 -0.50155168549438D-04  0.00000000000000D+00
   1  23  0.00000000000000D+00  0.00000000000000D+00
   2  23  0.00000000000000D+00  0.00000000000000D+00
   3  23 -0.44315274217739D-04  0.00000000000000D+00
   1  24  0.00000000000000D+00  0.00000000000000D+00
   2  24  0.00000000000000D+00  0.00000000000000D+00
   3  24  0.78217996924177D-04  0.00000000000000D+00
   1  25  0.00000000000000D+00  0.00000000000000D+00
   2  25  0.00000000000000D+00  0.00000000000000D+00
   3  25 -0.44954971459387D-04  0.00000000000000D+00
   1  26  0.00000000000000D+00  0.00000000000000D+00
   2  26  0.00000000000000D+00  0.00000000000000D+00
   3  26  0.65030594154622D-04  0.00000000000000D+00
   1  27  0.00000000000000D+00  0.00000000000000D+00
   2  27  0.00000000000000D+00  0.00000000000000D+00
   3  27  0.10870583684910D-03  0.00000000000000D+00
   1  28  0.00000000000000D+00  0.00000000000000D+00
   2  28  0.00000000000000D+00  0.00000000000000D+00
   3  28 -0.72957336595694D-04  0.00000000000000D+00
   1  29  0.00000000000000D+00  0.00000000000000D+00
   2  29  0.00000000000000D+00  0.00000000000000D+00
   3  29 -0.11081913358104D-03  0.00000000000000D+00
   1  30  0.00000000000000D+00  0.00000000000000D+00
   2  30  0.00000000000000D+00  0.00000000000000D+00
   3  30  0.17361632372316D-04  0.00000000000000D+00
   1  31  0.00000000000000D+00  0.00000000000000D+00
   2  31  0.00000000000000D+00  0.00000000000000D+00
   3  31  0.35295182518935D-04  0.00000000000000D+00
   1  32  0.00000000000000D+00  0.00000000000000D+00
   2  32  0.00000000000000D+00  0.00000000000000D+00
   3  32 -0.35295182518935D-04  0.00000000000000D+00
   1  35 -0.11647233519596D-05  0.00000000000000D+00
   2  35 -0.11647233519596D-05  0.00000000000000D+00
   3  35  0.28596815923156D-05  0.00000000000000D+00
   1  36  0.00000000000000D+00  0.00000000000000D+00
   2  36  0.00000000000000D+00  0.00000000000000D+00
   3  36  0.00000000000000D+00  0.00000000000000D+00
