
 **** 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  0.77030079150000D+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
  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  5.00000000E-01  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.40593589675007D+01  0.00000000000000D+00
   1   1   2   1  0.15426114421255D+01 -0.13820428834792D-07
   1   1   3   1  0.15426114393127D+01  0.70746148389879D-07
   1   1   1   2  0.91312236556236D-07 -0.15437127559858D-06
   1   1   2   2 -0.12216564674597D-06  0.17261218406780D-06
   1   1   3   2  0.17966119933162D-06  0.37921275299453D-07
   2   1   1   1  0.15426114640413D+01  0.18953910993938D-07
   2   1   2   1  0.30852228388503D+01  0.00000000000000D+00
   2   1   3   1  0.15426114055847D+01  0.63015256073604D-08
   2   1   1   2 -0.80019844778111D-07  0.81290320997771D-07
   2   1   2   2 -0.20358594219379D-06  0.59814864745051D-07
   2   1   3   2  0.63494199521493D-07  0.50354361116089D-07
   3   1   1   1  0.15426114553032D+01 -0.31399262039651D-07
   3   1   2   1  0.15426114055751D+01 -0.60278410987719D-08
   3   1   3   1  0.30852229588082D+01  0.00000000000000D+00
   3   1   1   2 -0.24332893047293D-06 -0.83095741574630D-07
   3   1   2   2 -0.27055035271341D-06 -0.34627663870366D-07
   3   1   3   2 -0.24224255976140D-06 -0.11229050217498D-06
   1   2   1   1 -0.40077224524675D-05 -0.34397199763764D-05
   1   2   2   1  0.36782820361612D-06  0.35814714569151D-06
   1   2   3   1  0.66875068514399D-06  0.66317239967099D-06
   1   2   1   2  0.29039798233583D+03  0.00000000000000D+00
   1   2   2   2  0.14630982740263D+03  0.36650636990253D-06
   1   2   3   2  0.14630982460842D+03 -0.79107522975157D-06
   2   2   1   1 -0.36715670140589D-06  0.26727508311822D-06
   2   2   2   1 -0.24367579135388D-06  0.18143230742507D-06
   2   2   3   1 -0.33789416475441D-06  0.59862704283628D-06
   2   2   1   2  0.14630982428580D+03 -0.21903244319133D-07
   2   2   2   2  0.29261965638880D+03  0.00000000000000D+00
   2   2   3   2  0.14630982039271D+03 -0.21866754794200D-05
   3   2   1   1 -0.25976345445404D-06  0.32619501788067D-06
   3   2   2   1  0.13533667756905D-06 -0.18543409921325D-07
   3   2   3   1 -0.22494628923614D-06  0.84592424003974D-06
   3   2   1   2  0.14630982444582D+03  0.42465661476361D-06
   3   2   2   2  0.14630982874899D+03  0.19673458509468D-05
   3   2   3   2  0.29261964935778D+03  0.00000000000000D+00
