
 **** 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  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.33747820822595D+01  0.00000000000000D+00
   1   1   2   1  0.18349827209964D+01 -0.10650490499183D-16
   1   1   3   1  0.15398055698294D+01 -0.48959344386876D-16
   1   1   1   2 -0.34428216244124D+00 -0.11908810015405D-14
   1   1   2   2 -0.34883188269265D+01 -0.96686125842448D-15
   1   1   3   2  0.31451446669744D+01  0.21449995502516D-14
   2   1   1   1  0.18349827465860D+01  0.13626226461393D-16
   2   1   2   1  0.33748003813391D+01  0.00000000000000D+00
   2   1   3   1  0.15398237328726D+01  0.18955811843955D-16
   2   1   1   2 -0.34883181967038D+01 -0.11582302734488D-14
   2   1   2   2 -0.34095079187072D+00 -0.79388473215095D-15
   2   1   3   2  0.31484762168974D+01  0.18118150077926D-14
   3   1   1   1  0.15398055503823D+01 -0.16349108239077D-16
   3   1   2   1  0.15398237373822D+01 -0.76970647352692D-16
   3   1   3   1  0.30796292067982D+01  0.00000000000000D+00
   3   1   1   2  0.31451456743260D+01  0.49299323222893D-15
   3   1   2   2  0.31484772302450D+01  0.25899458754045D-15
   3   1   3   2  0.62936222348595D+01  0.19620895067935D-14
   1   2   1   1 -0.34428339591581D+00  0.36988752443246D-15
   1   2   2   1 -0.34883187799054D+01  0.60711179629123D-15
   1   2   3   1  0.31451446115146D+01 -0.61417072385445D-15
   1   2   1   2  0.29170239242173D+03  0.00000000000000D+00
   1   2   2   2  0.14188785069827D+03  0.74416473946319D-14
   1   2   3   2  0.14999660174449D+03 -0.74075756217925D-14
   2   2   1   1 -0.34883203656567D+01  0.71631699358155D-15
   2   2   2   1 -0.34095019287571D+00  0.68628034763922D-15
   2   2   3   1  0.31484764162185D+01 -0.35741687339617D-15
   2   2   1   2  0.14188785054601D+03  0.11272454296928D-13
   2   2   2   2  0.29224920025833D+03  0.00000000000000D+00
   2   2   3   2  0.15054335250374D+03 -0.80137322890005D-14
   3   2   1   1  0.31451445091628D+01 -0.20550842978218D-14
   3   2   2   1  0.31484774892555D+01 -0.14501867814484D-14
   3   2   3   1  0.62936222257492D+01 -0.19517994934348D-14
   3   2   1   2  0.14999659852773D+03 -0.39052838446885D-14
   3   2   2   2  0.15054335050389D+03  0.88764236007226D-14
   3   2   3   2  0.30053986044570D+03  0.00000000000000D+00
