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

  Note : temporary (transfer) database

    usepaw         0
     natom         2
      nkpt        64
    nsppol         1
      nsym         1
    ntypat         2
    occopt         1
     nband         8
     acell  0.10000000000000D+01  0.10000000000000D+01  0.10000000000000D+01
       amu  0.69410000000000D+01  0.18998403200000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.10000000000000D+02
    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        16   16   16
    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  0.38515039744370D+01  0.38515039744370D+01
            0.38515039744370D+01  0.00000000000000D+00  0.38515039744370D+01
            0.38515039744370D+01  0.38515039744370D+01  0.00000000000000D+00
  dfpt_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  0.10000000000000D-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 :      36
 qpt -2.50000000E-01  5.00000000E-01  2.50000000E-01   1.0
   1   1   1   1  0.15215374800976D+01 -0.72355024654594D-17
   1   1   2   1  0.76876656738569D+00 -0.32082865706779D-09
   1   1   3   1  0.75277082081540D+00 -0.15841124855803D-09
   1   1   1   2  0.60507740830726D-09  0.54778479925831D+00
   1   1   2   2  0.93718904485709D-09  0.54778665237974D+00
   1   1   3   2 -0.31312853261483D-09  0.61983345234610D-06
   2   1   1   1  0.76876656732907D+00  0.28363053945549D-09
   2   1   2   1  0.15375331343247D+01  0.40493821796668D-17
   2   1   3   1  0.76876656683793D+00  0.46987856723952D-09
   2   1   1   2  0.44126743581778D-09  0.54778294248911D+00
   2   1   2   2  0.23821603792330D-09  0.32570701645335D-08
   2   1   3   2 -0.13861791430309D-08 -0.54778541255927D+00
   3   1   1   1  0.75277080667425D+00  0.15831430839681D-09
   3   1   2   1  0.76876656689453D+00 -0.50708447669325D-09
   3   1   3   1  0.15215374838251D+01 -0.63870167254358D-17
   3   1   1   2  0.23349754514488D-08 -0.54556340698911D-05
   3   1   2   2 -0.11632376811585D-08 -0.54779385239371D+00
   3   1   3   2  0.81147874736913D-09 -0.54778963251599D+00
   1   2   1   1  0.60521540272903D-09 -0.54778922513965D+00
   1   2   2   1  0.44137128186992D-09 -0.54778473977936D+00
   1   2   3   1  0.23349939498655D-08  0.47159653926666D-05
   1   2   1   2  0.86401696982898D+01 -0.35453962080751D-15
   1   2   2   2  0.39856486002944D+01 -0.29217930015784D-07
   1   2   3   2  0.46594020441746D+01 -0.56479075055556D-08
   2   2   1   1  0.93756677657067D-09 -0.54779370770691D+00
   2   2   2   1  0.23861916945741D-09 -0.32565176284594D-08
   2   2   3   1 -0.11629455792678D-08  0.54779416934511D+00
   2   2   1   2  0.39856485975944D+01  0.29213735721808D-07
   2   2   2   2  0.79712971618178D+01  0.19841972680367D-15
   2   2   3   2  0.39856485964808D+01  0.20318444705045D-07
   3   2   1   1 -0.31295290422396D-09 -0.66233918586692D-05
   3   2   2   1 -0.13861130657342D-08  0.54778046176708D+00
   3   2   3   1  0.81198368891533D-09  0.54778731517180D+00
   3   2   1   2  0.46594022288693D+01  0.56449493122147D-08
   3   2   2   2  0.39856485991787D+01 -0.20323660791078D-07
   3   2   3   2  0.86401619236808D+01 -0.31296381954636D-15
