
 **** 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  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.15490268678896D+01  0.12756840409488D-17
   1   1   2   1  0.41431606751499D+00 -0.10244029074294D-09
   1   1   3   1  0.58061518475688D+00 -0.16119938695157D-09
   1   1   1   2 -0.64612026320120D+00 -0.16884235651990D-08
   1   1   2   2 -0.42438387276830D+00 -0.11706745392341D-08
   1   1   3   2  0.19606960010876D-01 -0.51159891368026D-08
   2   1   1   1  0.41431606751498D+00  0.10215042827327D-09
   2   1   2   1  0.15490268680997D+01  0.59678805663032D-17
   2   1   3   1  0.58061518432793D+00  0.56595573111460D-09
   2   1   1   2 -0.42438387808276D+00  0.17970320350669D-08
   2   1   2   2 -0.64612026242090D+00  0.22963816417085D-08
   2   1   3   2  0.19606959934494D-01  0.19956174065954D-08
   3   1   1   1  0.58061518474215D+00  0.74206296134404D-10
   3   1   2   1  0.58061518429768D+00 -0.47896222140691D-09
   3   1   3   1  0.11612303702257D+01 -0.77518461805101D-18
   3   1   1   2  0.19606959186955D-01 -0.18005108639561D-08
   3   1   2   2  0.19606960816328D-01  0.20286669724044D-08
   3   1   3   2  0.39213919875552D-01  0.24176135664593D-09
   1   2   1   1 -0.64612026358939D+00  0.16884202365182D-08
   1   2   2   1 -0.42438388073960D+00 -0.17970217619333D-08
   1   2   3   1  0.19606959039919D-01  0.17774677069282D-08
   1   2   1   2  0.88361849726600D+01  0.62508518006490D-16
   1   2   2   2  0.48573250072068D+01 -0.93874963820738D-08
   1   2   3   2  0.49016984786315D+01  0.94514519969855D-08
   2   2   1   1 -0.42438387542502D+00  0.11706847985703D-08
   2   2   2   1 -0.64612026280913D+00 -0.22963803639464D-08
   2   2   3   1  0.19606960673371D-01 -0.20056235697521D-08
   2   2   1   2  0.48573250072068D+01  0.93875147621621D-08
   2   2   2   2  0.88361849595553D+01  0.29242614774886D-15
   2   2   3   2  0.49016984770484D+01 -0.34486609931940D-08
   3   2   1   1  0.19606955718059D-01  0.51162729714960D-08
   3   2   2   1  0.19606955641738D-01 -0.19958543448830D-08
   3   2   3   1  0.39213919573736D-01 -0.24176177493767D-09
   3   2   1   2  0.49016984774344D+01 -0.94519006264148D-08
   3   2   2   2  0.49016984758454D+01  0.34488581207744D-08
   3   2   3   2  0.98033969396556D+01 -0.37984046284500D-16
