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

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

    usepaw         0
     natom         2
      nkpt        64
    nsppol         1
      nsym        48
    ntypat         2
    occopt         1
     nband         8
     acell  0.77030079150000D+01  0.77030079150000D+01  0.77030079150000D+01
       amu  0.69410000000000D+01  0.18998403200000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.50000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         7
       ixc         1
       kpt  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        12   12   12
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00
     rprim  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
     sciss  0.00000000000000D+00
    spinat  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
                   0   -1    1    0   -1    0    1   -1    0
                   0    1   -1    0    1    0   -1    1    0
                  -1    0    0   -1    0    1   -1    1    0
                   1    0    0    1    0   -1    1   -1    0
                   0    1   -1    1    0   -1    0    0   -1
                   0   -1    1   -1    0    1    0    0    1
                  -1    0    0   -1    1    0   -1    0    1
                   1    0    0    1   -1    0    1    0   -1
                   0   -1    1    1   -1    0    0   -1    0
                   0    1   -1   -1    1    0    0    1    0
                   1    0    0    0    0    1    0    1    0
                  -1    0    0    0    0   -1    0   -1    0
                   0    1   -1    0    0   -1    1    0   -1
                   0   -1    1    0    0    1   -1    0    1
                  -1    0    1   -1    1    0   -1    0    0
                   1    0   -1    1   -1    0    1    0    0
                   0   -1    0    1   -1    0    0   -1    1
                   0    1    0   -1    1    0    0    1   -1
                   1    0   -1    0    0   -1    0    1   -1
                  -1    0    1    0    0    1    0   -1    1
                   0    1    0    0    0    1    1    0    0
                   0   -1    0    0    0   -1   -1    0    0
                   1    0   -1    0    1   -1    0    0   -1
                  -1    0    1    0   -1    1    0    0    1
                   0   -1    0    0   -1    1    1   -1    0
                   0    1    0    0    1   -1   -1    1    0
                  -1    0    1   -1    0    0   -1    1    0
                   1    0   -1    1    0    0    1   -1    0
                   0    1    0    1    0    0    0    0    1
                   0   -1    0   -1    0    0    0    0   -1
                   0    0   -1    0    1   -1    1    0   -1
                   0    0    1    0   -1    1   -1    0    1
                   1   -1    0    0   -1    1    0   -1    0
                  -1    1    0    0    1   -1    0    1    0
                   0    0    1    1    0    0    0    1    0
                   0    0   -1   -1    0    0    0   -1    0
                  -1    1    0   -1    0    0   -1    0    1
                   1   -1    0    1    0    0    1    0   -1
                   0    0    1    0    1    0    1    0    0
                   0    0   -1    0   -1    0   -1    0    0
                   1   -1    0    0   -1    0    0   -1    1
                  -1    1    0    0    1    0    0    1   -1
                   0    0   -1    1    0   -1    0    1   -1
                   0    0    1   -1    0    1    0   -1    1
                  -1    1    0   -1    0    1   -1    0    0
                   1   -1    0    1    0   -1    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
       wtk  0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01  0.15625000000000D-01  0.15625000000000D-01
            0.15625000000000D-01
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
     znucl  0.30000000000000D+01  0.90000000000000D+01
      zion  0.10000000000000D+01  0.70000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  1       lmnmax=  1
  Atom type=    1   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     1.2427973E+00
  Atom type=    2   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     6.3102278E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd derivatives (non-stat.)  - # elements :      60
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.30065031464622D+01  0.00000000000000D+00
   1   1   2   1  0.15032515732311D+01  0.00000000000000D+00
   1   1   3   1  0.15032515732311D+01  0.00000000000000D+00
   1   1   1   2 -0.30082732131167D+01  0.00000000000000D+00
   1   1   2   2 -0.15041366065584D+01  0.00000000000000D+00
   1   1   3   2 -0.15041366065584D+01  0.00000000000000D+00
   1   1   2   4  0.00000000000000D+00  0.00000000000000D+00
   1   1   3   4  0.00000000000000D+00  0.00000000000000D+00
   2   1   1   1  0.15032515732311D+01  0.00000000000000D+00
   2   1   2   1  0.30065031464622D+01  0.00000000000000D+00
   2   1   3   1  0.15032515732311D+01  0.00000000000000D+00
   2   1   1   2 -0.15041366065584D+01  0.00000000000000D+00
   2   1   2   2 -0.30082732131167D+01  0.00000000000000D+00
   2   1   3   2 -0.15041366065584D+01  0.00000000000000D+00
   2   1   1   4  0.00000000000000D+00  0.00000000000000D+00
   2   1   3   4  0.00000000000000D+00  0.00000000000000D+00
   3   1   1   1  0.15032515732311D+01  0.00000000000000D+00
   3   1   2   1  0.15032515732311D+01  0.00000000000000D+00
   3   1   3   1  0.30065031464622D+01  0.00000000000000D+00
   3   1   1   2 -0.15041366065584D+01  0.00000000000000D+00
   3   1   2   2 -0.15041366065584D+01  0.00000000000000D+00
   3   1   3   2 -0.30082732131167D+01  0.00000000000000D+00
   3   1   1   4  0.00000000000000D+00  0.00000000000000D+00
   3   1   2   4  0.00000000000000D+00  0.00000000000000D+00
   1   2   1   1 -0.30082685277040D+01  0.00000000000000D+00
   1   2   2   1 -0.15041342638520D+01  0.00000000000000D+00
   1   2   3   1 -0.15041342638520D+01  0.00000000000000D+00
   1   2   1   2  0.29300043217216D+03  0.00000000000000D+00
   1   2   2   2  0.14650021608608D+03  0.00000000000000D+00
   1   2   3   2  0.14650021608608D+03  0.00000000000000D+00
   1   2   2   4  0.00000000000000D+00  0.00000000000000D+00
   1   2   3   4  0.00000000000000D+00  0.00000000000000D+00
   2   2   1   1 -0.15041342638520D+01  0.00000000000000D+00
   2   2   2   1 -0.30082685277040D+01  0.00000000000000D+00
   2   2   3   1 -0.15041342638520D+01  0.00000000000000D+00
   2   2   1   2  0.14650021608608D+03  0.00000000000000D+00
   2   2   2   2  0.29300043217216D+03  0.00000000000000D+00
   2   2   3   2  0.14650021608608D+03  0.00000000000000D+00
   2   2   1   4  0.00000000000000D+00  0.00000000000000D+00
   2   2   3   4  0.00000000000000D+00  0.00000000000000D+00
   3   2   1   1 -0.15041342638520D+01  0.00000000000000D+00
   3   2   2   1 -0.15041342638520D+01  0.00000000000000D+00
   3   2   3   1 -0.30082685277040D+01  0.00000000000000D+00
   3   2   1   2  0.14650021608608D+03  0.00000000000000D+00
   3   2   2   2  0.14650021608608D+03  0.00000000000000D+00
   3   2   3   2  0.29300043217216D+03  0.00000000000000D+00
   3   2   1   4  0.00000000000000D+00  0.00000000000000D+00
   3   2   2   4  0.00000000000000D+00  0.00000000000000D+00
   1   4   2   1  0.00000000000000D+00  0.00000000000000D+00
   1   4   3   1  0.00000000000000D+00  0.00000000000000D+00
   1   4   2   2  0.00000000000000D+00  0.00000000000000D+00
   1   4   3   2  0.00000000000000D+00  0.00000000000000D+00
   2   4   1   1  0.00000000000000D+00  0.00000000000000D+00
   2   4   3   1  0.00000000000000D+00  0.00000000000000D+00
   2   4   1   2  0.00000000000000D+00  0.00000000000000D+00
   2   4   3   2  0.00000000000000D+00  0.00000000000000D+00
   3   4   1   1  0.00000000000000D+00  0.00000000000000D+00
   3   4   2   1  0.00000000000000D+00  0.00000000000000D+00
   3   4   1   2  0.00000000000000D+00  0.00000000000000D+00
   3   4   2   2  0.00000000000000D+00  0.00000000000000D+00
