
 **** DERIVATIVE DATABASE ****    
+DDB, Version number     10929

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

     natom         5
      nkpt       256
    nsppol         1
      nsym        48
    ntypat         3
    occopt         1
     nband        20
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   dilatmx  0.10000000000000D+01
      ecut  0.60000000000000D+02
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
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            0.31250000000000D+00 -0.62500000000000D-01  0.43750000000000D+00
            0.43750000000000D+00 -0.62500000000000D-01  0.43750000000000D+00
           -0.43750000000000D+00 -0.62500000000000D-01  0.43750000000000D+00
           -0.31250000000000D+00 -0.62500000000000D-01  0.43750000000000D+00
           -0.18750000000000D+00 -0.62500000000000D-01  0.43750000000000D+00
           -0.62500000000000D-01 -0.62500000000000D-01  0.43750000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        54   54   54
    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
     rprim  0.10000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.10000000000000D+01  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.10000000000000D+01
     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
    symafm         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    1    1    1    1
                   1    1    1    1    1    1    1    1    1    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                  -1    0    0    0   -1    0    0    0   -1
                  -1    0    0    0    1    0    0    0   -1
                   1    0    0    0   -1    0    0    0    1
                  -1    0    0    0   -1    0    0    0    1
                   1    0    0    0    1    0    0    0   -1
                   1    0    0    0   -1    0    0    0   -1
                  -1    0    0    0    1    0    0    0    1
                   0    1    0    1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0   -1
                   0   -1    0    1    0    0    0    0   -1
                   0    1    0   -1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0    1
                   0    1    0    1    0    0    0    0   -1
                   0    1    0   -1    0    0    0    0   -1
                   0   -1    0    1    0    0    0    0    1
                   0    0    1    1    0    0    0    1    0
                   0    0   -1   -1    0    0    0   -1    0
                   0    0   -1    1    0    0    0   -1    0
                   0    0    1   -1    0    0    0    1    0
                   0    0   -1   -1    0    0    0    1    0
                   0    0    1    1    0    0    0   -1    0
                   0    0    1   -1    0    0    0   -1    0
                   0    0   -1    1    0    0    0    1    0
                   1    0    0    0    0    1    0    1    0
                  -1    0    0    0    0   -1    0   -1    0
                  -1    0    0    0    0    1    0   -1    0
                   1    0    0    0    0   -1    0    1    0
                  -1    0    0    0    0   -1    0    1    0
                   1    0    0    0    0    1    0   -1    0
                   1    0    0    0    0   -1    0   -1    0
                  -1    0    0    0    0    1    0    1    0
                   0    1    0    0    0    1    1    0    0
                   0   -1    0    0    0   -1   -1    0    0
                   0   -1    0    0    0    1   -1    0    0
                   0    1    0    0    0   -1    1    0    0
                   0   -1    0    0    0   -1    1    0    0
                   0    1    0    0    0    1   -1    0    0
                   0    1    0    0    0   -1   -1    0    0
                   0   -1    0    0    0    1    1    0    0
                   0    0    1    0    1    0    1    0    0
                   0    0   -1    0   -1    0   -1    0    0
                   0    0   -1    0    1    0   -1    0    0
                   0    0    1    0   -1    0    1    0    0
                   0    0   -1    0   -1    0    1    0    0
                   0    0    1    0    1    0   -1    0    0
                   0    0    1    0   -1    0   -1    0    0
                   0    0   -1    0    1    0    1    0    0
     tnons  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
            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
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1    2    3    3    3
       wtk  0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02  0.39062500000000D-02  0.39062500000000D-02
            0.39062500000000D-02
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
     znucl  0.56000000000000D+02  0.22000000000000D+02  0.80000000000000D+01
      zion  0.10000000000000D+02  0.12000000000000D+02  0.60000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)= 10929
  dimekb =  4       lmnmax=  4       usepaw=  0
  Atom type=    1   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     0     1    -1.0250000E+00  0.0000000E+00  0.0000000E+00
     2     1     1     0.0000000E+00 -8.1202011E-01  0.0000000E+00
     3     2     1     0.0000000E+00  0.0000000E+00 -5.5122880E+00
  Atom type=    2   pspso=  0   nekb=   3
  iln lpsang iproj  ekb(:)
     1     0     1    -5.2278997E+00  0.0000000E+00  0.0000000E+00
     2     1     1     0.0000000E+00 -6.9113425E+00  0.0000000E+00
     3     2     1     0.0000000E+00  0.0000000E+00 -8.6397723E+00
  Atom type=    3   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     1     1    -3.6419852E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2rd derivatives (non-stat.)  - # elements :     324
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.37102056450303D+01  0.00000000000000D+00
   1   1   2   1  0.11857252217174D-13  0.00000000000000D+00
   1   1   3   1  0.27066443599663D-14  0.00000000000000D+00
   1   1   1   2 -0.20527480001788D+01  0.00000000000000D+00
   1   1   2   2 -0.19206691539268D-14  0.00000000000000D+00
   1   1   3   2  0.12680995396691D-14  0.00000000000000D+00
   1   1   1   3 -0.75244512378638D+00  0.00000000000000D+00
   1   1   2   3 -0.99348455398721D-15  0.00000000000000D+00
   1   1   3   3 -0.10506031707391D-14  0.00000000000000D+00
   1   1   1   4 -0.45429880492696D+00  0.00000000000000D+00
   1   1   2   4  0.36016070533146D-14  0.00000000000000D+00
   1   1   3   4 -0.16105184728835D-16  0.00000000000000D+00
   1   1   1   5 -0.45429880492696D+00  0.00000000000000D+00
   1   1   2   5  0.24816761066200D-14  0.00000000000000D+00
   1   1   3   5 -0.61479137907218D-15  0.00000000000000D+00
   1   1   1   7 -0.45603620995095D+02  0.00000000000000D+00
   1   1   2   7  0.00000000000000D+00  0.00000000000000D+00
   1   1   3   7  0.00000000000000D+00  0.00000000000000D+00
   2   1   1   1  0.11857252217174D-13  0.00000000000000D+00
   2   1   2   1  0.37102056450307D+01  0.00000000000000D+00
   2   1   3   1  0.35368334023730D-15  0.00000000000000D+00
   2   1   1   2 -0.23490151305316D-13  0.00000000000000D+00
   2   1   2   2 -0.20527480001788D+01  0.00000000000000D+00
   2   1   3   2 -0.66177239043229D-16  0.00000000000000D+00
   2   1   1   3  0.29664245658378D-14  0.00000000000000D+00
   2   1   2   3 -0.45430546372721D+00  0.00000000000000D+00
   2   1   3   3 -0.99185260171041D-16  0.00000000000000D+00
   2   1   1   4  0.94276193874433D-16  0.00000000000000D+00
   2   1   2   4 -0.75244512378637D+00  0.00000000000000D+00
   2   1   3   4 -0.26494334041638D-15  0.00000000000000D+00
   2   1   1   5 -0.43662375593780D-16  0.00000000000000D+00
   2   1   2   5 -0.45429880492696D+00  0.00000000000000D+00
   2   1   3   5  0.76622499393354D-16  0.00000000000000D+00
   2   1   1   7  0.49529628928554D-12  0.00000000000000D+00
   2   1   2   7 -0.45603620995095D+02  0.00000000000000D+00
   2   1   3   7  0.00000000000000D+00  0.00000000000000D+00
   3   1   1   1  0.27066443599663D-14  0.00000000000000D+00
   3   1   2   1  0.35368334023730D-15  0.00000000000000D+00
   3   1   3   1  0.37102056450302D+01  0.00000000000000D+00
   3   1   1   2  0.14438302759393D-14  0.00000000000000D+00
   3   1   2   2 -0.66177239043229D-16  0.00000000000000D+00
   3   1   3   2 -0.20527480001788D+01  0.00000000000000D+00
   3   1   1   3  0.71973381141875D-14  0.00000000000000D+00
   3   1   2   3  0.20297075367471D-13  0.00000000000000D+00
   3   1   3   3 -0.45429880492699D+00  0.00000000000000D+00
   3   1   1   4 -0.43935160243601D-16  0.00000000000000D+00
   3   1   2   4 -0.26494334041638D-15  0.00000000000000D+00
   3   1   3   4 -0.45429880492701D+00  0.00000000000000D+00
   3   1   1   5  0.93194910098531D-16  0.00000000000000D+00
   3   1   2   5  0.76622499393354D-16  0.00000000000000D+00
   3   1   3   5 -0.75244512378637D+00  0.00000000000000D+00
   3   1   1   7  0.14776188771089D-13  0.00000000000000D+00
   3   1   2   7  0.00000000000000D+00  0.00000000000000D+00
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