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

  Note : temporary (transfer) database

    usepaw         0
     natom        32
      nkpt        72
    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  0.00000000000000D+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
            0.41666666666667D-01  0.12500000000000D+00  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
           -0.41666666666667D-01  0.12500000000000D+00  0.50000000000000D+00
            0.41666666666667D-01  0.20833333333333D+00  0.50000000000000D+00
            0.12500000000000D+00  0.20833333333333D+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
           -0.12500000000000D+00  0.20833333333333D+00  0.50000000000000D+00
           -0.41666666666667D-01  0.20833333333333D+00  0.50000000000000D+00
            0.41666666666667D-01  0.29166666666667D+00  0.50000000000000D+00
            0.12500000000000D+00  0.29166666666667D+00  0.50000000000000D+00
            0.20833333333333D+00  0.29166666666667D+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
           -0.20833333333333D+00  0.29166666666667D+00  0.50000000000000D+00
           -0.12500000000000D+00  0.29166666666667D+00  0.50000000000000D+00
           -0.41666666666667D-01  0.29166666666667D+00  0.50000000000000D+00
            0.41666666666667D-01  0.37500000000000D+00  0.50000000000000D+00
            0.12500000000000D+00  0.37500000000000D+00  0.50000000000000D+00
            0.20833333333333D+00  0.37500000000000D+00  0.50000000000000D+00
            0.29166666666667D+00  0.37500000000000D+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
           -0.29166666666667D+00  0.37500000000000D+00  0.50000000000000D+00
           -0.20833333333333D+00  0.37500000000000D+00  0.50000000000000D+00
           -0.12500000000000D+00  0.37500000000000D+00  0.50000000000000D+00
           -0.41666666666667D-01  0.37500000000000D+00  0.50000000000000D+00
            0.41666666666667D-01  0.45833333333333D+00  0.50000000000000D+00
            0.12500000000000D+00  0.45833333333333D+00  0.50000000000000D+00
            0.20833333333333D+00  0.45833333333333D+00  0.50000000000000D+00
            0.29166666666667D+00  0.45833333333333D+00  0.50000000000000D+00
            0.37500000000000D+00  0.45833333333333D+00  0.50000000000000D+00
            0.45833333333333D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.45833333333333D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.37500000000000D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.29166666666667D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.20833333333333D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.12500000000000D+00  0.45833333333333D+00  0.50000000000000D+00
           -0.41666666666667D-01  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  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-01
            0.13888888888889D-01  0.13888888888889D-01  0.13888888888889D-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
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  4       lmnmax=  4
  Atom type=    1   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     1     1     5.1845671E+00  0.0000000E+00  0.0000000E+00
     2     2     1     0.0000000E+00  3.2133371E+00  0.0000000E+00
     3     3     1     0.0000000E+00  0.0000000E+00 -1.8967169E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd derivatives (non-stat.)  - # elements :    9801
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.65226676474306D+01  0.00000000000000D+00
   1   1   2   1  0.32613338411676D+01  0.00000000000000D+00
   1   1   3   1 -0.51968808119802D-09  0.00000000000000D+00
   1   1   1   2 -0.39381762101313D+00  0.00000000000000D+00
   1   1   2   2 -0.19690881163802D+00  0.00000000000000D+00
   1   1   3   2  0.34792451946096D-15  0.00000000000000D+00
   1   1   1   3  0.69442795753088D-01  0.00000000000000D+00
   1   1   2   3  0.34721394275336D-01  0.00000000000000D+00
   1   1   3   3 -0.15625815604863D-07  0.00000000000000D+00
   1   1   1   4 -0.97956571147195D-01  0.00000000000000D+00
   1   1   2   4 -0.48978287078864D-01  0.00000000000000D+00
   1   1   3   4 -0.11416958548181D-07  0.00000000000000D+00
   1   1   1   5 -0.81333966628567D-04  0.00000000000000D+00
   1   1   2   5 -0.40667248093260D-04  0.00000000000000D+00
   1   1   3   5  0.17519468769943D-15  0.00000000000000D+00
   1   1   1   6 -0.88555953336415D-02  0.00000000000000D+00
   1   1   2   6 -0.44277977261283D-02  0.00000000000000D+00
   1   1   3   6  0.62562067516126D-17  0.00000000000000D+00
   1   1   1   7  0.96065380887613D-03  0.00000000000000D+00
   1   1   2   7  0.48032678231567D-03  0.00000000000000D+00
   1   1   3   7 -0.15886745507053D-08  0.00000000000000D+00
   1   1   1   8 -0.34069327708629D-02  0.00000000000000D+00
   1   1   2   8 -0.17034664000159D-02  0.00000000000000D+00
   1   1   3   8 -0.23697501621845D-09  0.00000000000000D+00
   1   1   1   9  0.58636931603948D-03  0.00000000000000D+00
   1   1   2   9  0.29318465630390D-03  0.00000000000000D+00
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