
 **** 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  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.42658046386904D+01  0.00000000000000D+00
   1   1   2   1  0.15416651802721D+01 -0.41328012110284D-16
   1   1   3   1  0.15416651504968D+01 -0.84808668099161D-16
   1   1   1   2  0.61444275208691D-05 -0.15832028701512D-14
   1   1   2   2  0.41647182497447D-05 -0.15307869982932D-15
   1   1   3   2  0.60372257725487D-05 -0.21428068062464D-14
   2   1   1   1  0.15416651987725D+01 -0.88609408712216D-17
   2   1   2   1  0.30833308322586D+01  0.00000000000000D+00
   2   1   3   1  0.15416652258902D+01  0.17353137536223D-17
   2   1   1   2  0.26499919607666D-05  0.51324829435095D-18
   2   1   2   2  0.20179942026667D-05  0.36542794190271D-14
   2   1   3   2  0.14170073347692D-05  0.27178940619754D-14
   3   1   1   1  0.15416649947407D+01  0.62289275010403D-17
   3   1   2   1  0.15416652338592D+01 -0.60316192071389D-16
   3   1   3   1  0.30833302798938D+01  0.00000000000000D+00
   3   1   1   2  0.31780784389710D-05  0.13946934318488D-14
   3   1   2   2  0.14976026487968D-05  0.18187170384569D-14
   3   1   3   2  0.29854557470906D-06  0.22553381842613D-14
   1   2   1   1  0.61243113301420D-05 -0.73313257803163D-15
   1   2   2   1  0.26507390718698D-05 -0.50050008428352D-14
   1   2   3   1  0.31937890567518D-05  0.14842110285318D-14
   1   2   1   2  0.26087952853584D+03  0.00000000000000D+00
   1   2   2   2  0.14131086036370D+03 -0.39920979987862D-14
   1   2   3   2  0.14131086062689D+03  0.22256497692955D-13
   2   2   1   1  0.41539495278443D-05  0.95145606152986D-15
   2   2   2   1  0.20187236698845D-05 -0.85847273767610D-14
   2   2   3   1  0.15038582447550D-05 -0.34691509071610D-15
   2   2   1   2  0.14131086141823D+03  0.42991445127087D-14
   2   2   2   2  0.28262172844269D+03  0.00000000000000D+00
   2   2   3   2  0.14131086339938D+03  0.63234537624151D-14
   3   2   1   1  0.60155442139853D-05  0.22533890791492D-14
   3   2   2   1  0.14175672037047D-05 -0.41990980375591D-14
   3   2   3   1  0.30000092915476D-06  0.21228054897481D-14
   3   2   1   2  0.14131086771305D+03 -0.27836564803940D-13
   3   2   2   2  0.14131086493763D+03  0.47946817352567D-14
   3   2   3   2  0.28262172978140D+03  0.00000000000000D+00
