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

  Note : temporary (transfer) database                                                                                                                                                                                                                                   

    usepaw         0
     natom         2
      nkpt         1
    nsppol         1
      nsym         1
    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
    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
    symrel         1    0    0    0    1    0    0    0    1
     tnons  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  0.10000000000000D+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 :      36
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.19479384990087D+01  0.00000000000000D+00
   1   1   2   1  0.97396937709839D+00  0.00000000000000D+00
   1   1   3   1  0.97396927546989D+00  0.00000000000000D+00
   1   1   1   2 -0.24938991729192D+01  0.00000000000000D+00
   1   1   2   2 -0.12469497030099D+01  0.00000000000000D+00
   1   1   3   2 -0.12469497694450D+01  0.00000000000000D+00
   2   1   1   1  0.97396937923697D+00  0.00000000000000D+00
   2   1   2   1  0.19479387244865D+01  0.00000000000000D+00
   2   1   3   1  0.97396939728539D+00  0.00000000000000D+00
   2   1   1   2 -0.12469497690139D+01  0.00000000000000D+00
   2   1   2   2 -0.24938992171191D+01  0.00000000000000D+00
   2   1   3   2 -0.12469498472871D+01  0.00000000000000D+00
   3   1   1   1  0.97396927547140D+00  0.00000000000000D+00
   3   1   2   1  0.97396939514636D+00  0.00000000000000D+00
   3   1   3   1  0.19479386874551D+01  0.00000000000000D+00
   3   1   1   2 -0.12469498642138D+01  0.00000000000000D+00
   3   1   2   2 -0.12469497625342D+01  0.00000000000000D+00
   3   1   3   2 -0.24938994201182D+01  0.00000000000000D+00
   1   2   1   1 -0.24938985952397D+01  0.00000000000000D+00
   1   2   2   1 -0.12469501624442D+01  0.00000000000000D+00
   1   2   3   1 -0.12469469126654D+01  0.00000000000000D+00
   1   2   1   2  0.33279115167460D+03  0.00000000000000D+00
   1   2   2   2  0.16639557654463D+03  0.00000000000000D+00
   1   2   3   2  0.16639557957277D+03  0.00000000000000D+00
   2   2   1   1 -0.12469478516247D+01  0.00000000000000D+00
   2   2   2   1 -0.24938972603526D+01  0.00000000000000D+00
   2   2   3   1 -0.12469479119508D+01  0.00000000000000D+00
   2   2   1   2  0.16639557648802D+03  0.00000000000000D+00
   2   2   2   2  0.33279115220290D+03  0.00000000000000D+00
   2   2   3   2  0.16639557696839D+03  0.00000000000000D+00
   3   2   1   1 -0.12469468174088D+01  0.00000000000000D+00
   3   2   2   1 -0.12469502399331D+01  0.00000000000000D+00
   3   2   3   1 -0.24938988426221D+01  0.00000000000000D+00
   3   2   1   2  0.16639557956423D+03  0.00000000000000D+00
   3   2   2   2  0.16639557703122D+03  0.00000000000000D+00
   3   2   3   2  0.33279115196975D+03  0.00000000000000D+00
