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

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

    usepaw         0
     natom         2
      nkpt       128
    nsppol         1
      nsym        24
    ntypat         2
    occopt         1
     nband         4
     acell  0.10610000000000D+02  0.10610000000000D+02  0.10610000000000D+02
       amu  0.26981539000000D+02  0.74921590000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.30000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
       ixc         7
       kpt  0.00000000000000D+00  0.00000000000000D+00 -0.12500000000000D+00
            0.00000000000000D+00  0.00000000000000D+00 -0.37500000000000D+00
            0.00000000000000D+00  0.12500000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00 -0.12500000000000D+00
            0.12500000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.12500000000000D+00  0.12500000000000D+00 -0.12500000000000D+00
            0.25000000000000D+00  0.00000000000000D+00 -0.12500000000000D+00
            0.00000000000000D+00  0.12500000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00 -0.37500000000000D+00
            0.00000000000000D+00  0.37500000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00 -0.12500000000000D+00
            0.12500000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.12500000000000D+00  0.12500000000000D+00 -0.37500000000000D+00
            0.12500000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.12500000000000D+00  0.37500000000000D+00 -0.12500000000000D+00
            0.25000000000000D+00  0.00000000000000D+00 -0.37500000000000D+00
            0.25000000000000D+00  0.12500000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00 -0.12500000000000D+00
            0.37500000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
            0.37500000000000D+00  0.12500000000000D+00 -0.12500000000000D+00
            0.50000000000000D+00  0.00000000000000D+00 -0.12500000000000D+00
            0.00000000000000D+00  0.12500000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.25000000000000D+00  0.37500000000000D+00
            0.00000000000000D+00  0.37500000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00 -0.37500000000000D+00
            0.00000000000000D+00 -0.37500000000000D+00 -0.25000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00 -0.12500000000000D+00
            0.12500000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.12500000000000D+00  0.12500000000000D+00  0.37500000000000D+00
            0.12500000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.12500000000000D+00  0.37500000000000D+00 -0.37500000000000D+00
            0.12500000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.12500000000000D+00 -0.37500000000000D+00 -0.12500000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.37500000000000D+00
            0.25000000000000D+00  0.12500000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00 -0.37500000000000D+00
            0.25000000000000D+00  0.37500000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00 -0.12500000000000D+00
            0.37500000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.37500000000000D+00  0.12500000000000D+00 -0.37500000000000D+00
            0.37500000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
            0.37500000000000D+00  0.37500000000000D+00 -0.12500000000000D+00
            0.50000000000000D+00  0.00000000000000D+00 -0.37500000000000D+00
            0.50000000000000D+00  0.12500000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00 -0.12500000000000D+00
           -0.37500000000000D+00  0.00000000000000D+00 -0.25000000000000D+00
           -0.37500000000000D+00  0.12500000000000D+00 -0.12500000000000D+00
           -0.25000000000000D+00  0.00000000000000D+00 -0.12500000000000D+00
            0.00000000000000D+00  0.12500000000000D+00  0.00000000000000D+00
            0.12500000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.12500000000000D+00  0.12500000000000D+00  0.12500000000000D+00
            0.12500000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.12500000000000D+00  0.37500000000000D+00  0.37500000000000D+00
            0.12500000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.12500000000000D+00 -0.37500000000000D+00 -0.37500000000000D+00
            0.12500000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.12500000000000D+00 -0.12500000000000D+00 -0.12500000000000D+00
            0.25000000000000D+00  0.12500000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.37500000000000D+00
            0.25000000000000D+00  0.37500000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00 -0.37500000000000D+00
            0.25000000000000D+00 -0.37500000000000D+00 -0.25000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00 -0.12500000000000D+00
            0.37500000000000D+00  0.12500000000000D+00  0.37500000000000D+00
            0.37500000000000D+00  0.25000000000000D+00  0.50000000000000D+00
            0.37500000000000D+00  0.37500000000000D+00 -0.37500000000000D+00
            0.37500000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
            0.37500000000000D+00 -0.37500000000000D+00 -0.12500000000000D+00
            0.50000000000000D+00  0.12500000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00 -0.37500000000000D+00
            0.50000000000000D+00  0.37500000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00 -0.12500000000000D+00
           -0.37500000000000D+00  0.12500000000000D+00 -0.37500000000000D+00
           -0.37500000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
           -0.37500000000000D+00  0.37500000000000D+00 -0.12500000000000D+00
           -0.25000000000000D+00  0.12500000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00 -0.12500000000000D+00
           -0.12500000000000D+00  0.12500000000000D+00 -0.12500000000000D+00
            0.00000000000000D+00  0.37500000000000D+00  0.00000000000000D+00
            0.12500000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.12500000000000D+00  0.37500000000000D+00  0.12500000000000D+00
            0.12500000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.12500000000000D+00 -0.37500000000000D+00  0.37500000000000D+00
            0.12500000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.12500000000000D+00 -0.12500000000000D+00 -0.37500000000000D+00
            0.25000000000000D+00  0.12500000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.12500000000000D+00
            0.25000000000000D+00  0.37500000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.37500000000000D+00
            0.25000000000000D+00 -0.37500000000000D+00  0.50000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00 -0.37500000000000D+00
            0.25000000000000D+00 -0.12500000000000D+00 -0.25000000000000D+00
            0.37500000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.37500000000000D+00  0.12500000000000D+00  0.12500000000000D+00
            0.37500000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.37500000000000D+00  0.37500000000000D+00  0.37500000000000D+00
            0.37500000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.37500000000000D+00 -0.37500000000000D+00 -0.37500000000000D+00
            0.37500000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.37500000000000D+00 -0.12500000000000D+00 -0.12500000000000D+00
            0.50000000000000D+00  0.12500000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.25000000000000D+00  0.37500000000000D+00
            0.50000000000000D+00  0.37500000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00 -0.37500000000000D+00
            0.50000000000000D+00 -0.37500000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00 -0.12500000000000D+00
           -0.37500000000000D+00  0.12500000000000D+00  0.37500000000000D+00
           -0.37500000000000D+00  0.25000000000000D+00  0.50000000000000D+00
           -0.37500000000000D+00  0.37500000000000D+00 -0.37500000000000D+00
           -0.37500000000000D+00  0.50000000000000D+00 -0.25000000000000D+00
           -0.37500000000000D+00 -0.37500000000000D+00 -0.12500000000000D+00
           -0.25000000000000D+00  0.12500000000000D+00  0.50000000000000D+00
           -0.25000000000000D+00  0.25000000000000D+00 -0.37500000000000D+00
           -0.25000000000000D+00  0.37500000000000D+00 -0.25000000000000D+00
           -0.25000000000000D+00  0.50000000000000D+00 -0.12500000000000D+00
           -0.12500000000000D+00  0.12500000000000D+00 -0.37500000000000D+00
           -0.12500000000000D+00  0.25000000000000D+00 -0.25000000000000D+00
           -0.12500000000000D+00  0.37500000000000D+00 -0.12500000000000D+00
            0.12500000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.37500000000000D+00  0.00000000000000D+00
            0.37500000000000D+00  0.25000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.12500000000000D+00  0.00000000000000D+00
            0.12500000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00 -0.37500000000000D+00  0.00000000000000D+00
            0.37500000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.37500000000000D+00  0.00000000000000D+00
           -0.37500000000000D+00  0.25000000000000D+00  0.00000000000000D+00
           -0.25000000000000D+00  0.12500000000000D+00  0.00000000000000D+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
     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
    symrel         1    0    0    0    1    0    0    0    1
                   0   -1    1    0   -1    0    1   -1    0
                  -1    0    0   -1    0    1   -1    1    0
                   0    1   -1    1    0   -1    0    0   -1
                  -1    0    0   -1    1    0   -1    0    1
                   0   -1    1    1   -1    0    0   -1    0
                   1    0    0    0    0    1    0    1    0
                   0    1   -1    0    0   -1    1    0   -1
                  -1    0    1   -1    1    0   -1    0    0
                   0   -1    0    1   -1    0    0   -1    1
                   1    0   -1    0    0   -1    0    1   -1
                   0    1    0    0    0    1    1    0    0
                   1    0   -1    0    1   -1    0    0   -1
                   0   -1    0    0   -1    1    1   -1    0
                  -1    0    1   -1    0    0   -1    1    0
                   0    1    0    1    0    0    0    0    1
                   0    0   -1    0    1   -1    1    0   -1
                   1   -1    0    0   -1    1    0   -1    0
                   0    0    1    1    0    0    0    1    0
                  -1    1    0   -1    0    0   -1    0    1
                   0    0    1    0    1    0    1    0    0
                   1   -1    0    0   -1    0    0   -1    1
                   0    0   -1    1    0   -1    0    1   -1
                  -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
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1    2
       wtk  0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02  0.78125000000000D-02
            0.78125000000000D-02  0.78125000000000D-02
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
     znucl  0.13000000000000D+02  0.33000000000000D+02
      zion  0.30000000000000D+01  0.50000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  3       lmnmax=  3
  Atom type=    1   pspso=  0   nekb=   2
  iln lpsang iproj  ekb(:)
     1     0     1     1.7687444E+00  0.0000000E+00
     2     1     1     0.0000000E+00  9.0055415E-01
  Atom type=    2   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     8.3875106E-01
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd derivatives (non-stat.)  - # elements :     171
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.50079080245863D+01  0.00000000000000D+00
   1   1   2   1  0.25039540244786D+01  0.00000000000000D+00
   1   1   3   1  0.25039540244786D+01  0.00000000000000D+00
   1   1   1   2 -0.50078395729531D+01 -0.73319347970208D-18
   1   1   2   2 -0.25039130162106D+01  0.22662441458424D-17
   1   1   3   2 -0.25039130162106D+01  0.32760426586439D-17
   1   1   1   4 -0.56248311417917D+01  0.00000000000000D+00
   1   1   2   4  0.27721532541714D-07  0.00000000000000D+00
   1   1   3   4  0.27721532541714D-07  0.00000000000000D+00
   1   1   1   5  0.28349264506159D-11  0.00000000000000D+00
   1   1   2   5  0.28365092912940D-11  0.00000000000000D+00
   1   1   3   5  0.30262951763175D-11  0.00000000000000D+00
   1   1   1   6 -0.33863730306644D-12  0.00000000000000D+00
   1   1   2   6 -0.78124813508193D+00  0.00000000000000D+00
   1   1   3   6 -0.78124841761962D+00  0.00000000000000D+00
   2   1   1   1  0.25039540244786D+01  0.00000000000000D+00
   2   1   2   1  0.50079080245863D+01  0.00000000000000D+00
   2   1   3   1  0.25039540001077D+01  0.00000000000000D+00
   2   1   1   2 -0.25039197712981D+01  0.22662441458424D-17
   2   1   2   2 -0.50078395729531D+01 -0.28893229789905D-17
   2   1   3   2 -0.25039198016550D+01  0.21964918420478D-17
   2   1   1   4  0.17806458021628D-07  0.00000000000000D+00
   2   1   2   4 -0.56248312009228D+01  0.00000000000000D+00
   2   1   3   4 -0.17806458021628D-07  0.00000000000000D+00
   2   1   1   5 -0.19258380578766D-12  0.00000000000000D+00
   2   1   2   5 -0.19978869319409D-14  0.00000000000000D+00
   2   1   3   5  0.19040894292020D-12  0.00000000000000D+00
   2   1   1   6 -0.78124878412451D+00  0.00000000000000D+00
   2   1   2   6 -0.22888281336171D-14  0.00000000000000D+00
   2   1   3   6 -0.78124841761996D+00  0.00000000000000D+00
   3   1   1   1  0.25039540244786D+01  0.00000000000000D+00
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