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

 Sttained Si elastic constants test                                                                                                  

    usepaw         0
     natom         2
      nkpt        16
    nsppol         1
      nsym         4
    ntypat         1
    occopt         1
     nband         4
     acell  0.10215000000000D+02  0.10215000000000D+02  0.97000000000000D+01
       amu  0.28085500000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.50000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
       ixc         1
       kpt  0.00000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
           -0.25000000000000D+00 -0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00 -0.25000000000000D+00  0.50000000000000D+00
            0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00  0.00000000000000D+00  0.50000000000000D+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
     rprim  0.24989580000000D-01  0.49937513000000D+00  0.50000000000000D+00
            0.49937513000000D+00  0.24989580000000D-01  0.50000000000000D+00
            0.52436470000000D+00  0.52436470000000D+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    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                  -1    0    0    0   -1    0    0    0   -1
                   0   -1    0   -1    0    0    0    0   -1
                   0    1    0    1    0    0    0    0    1
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.25000000000070D+00  0.25000000000070D+00  0.25000000000556D+00
            0.25000000000070D+00  0.25000000000070D+00  0.25000000000556D+00
           -0.43368086899420D-18  0.43368086899420D-18  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1    1
       wtk  0.62500000000000D-01  0.62500000000000D-01  0.62500000000000D-01
            0.62500000000000D-01  0.62500000000000D-01  0.62500000000000D-01
            0.62500000000000D-01  0.62500000000000D-01  0.62500000000000D-01
            0.62500000000000D-01  0.62500000000000D-01  0.62500000000000D-01
            0.62500000000000D-01  0.62500000000000D-01  0.62500000000000D-01
            0.62500000000000D-01
      xred  0.32588142207000D-02  0.32588142207000D-02  0.28033396556001D-03
            0.24674118578000D+00  0.24674118578000D+00  0.24971966604000D+00
     znucl  0.14000000000000D+02
      zion  0.40000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  2       lmnmax=  2
  Atom type=    1   pspso=  0   nekb=   2
  iln lpsang iproj  ekb(:)
     1     0     1     3.2879487E+00  0.0000000E+00
     2     1     1     0.0000000E+00  1.8498858E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    3
  
 Total energy                 - # elements :       1
 -0.88455152253561D+01  0.00000000000000D+00
  
 1st derivatives              - # elements :      12
   1   1 -0.15153108401600D-02  0.00000000000000D+00
   2   1 -0.15153108401600D-02  0.00000000000000D+00
   3   1 -0.17940123987738D-02  0.00000000000000D+00
   1   2  0.15153108401600D-02  0.00000000000000D+00
   2   2  0.15153108401600D-02  0.00000000000000D+00
   3   2  0.17940123987738D-02  0.00000000000000D+00
   1   5 -0.12131666218972D-03  0.00000000000000D+00
   2   5 -0.12131666218972D-03  0.00000000000000D+00
   3   5 -0.15933261222040D-04  0.00000000000000D+00
   1   6  0.71466592495568D-04  0.00000000000000D+00
   2   6  0.71466592495568D-04  0.00000000000000D+00
   3   6  0.13590286604560D-03  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :     108
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.79697868660066D+01  0.71441139055848D-34
   2   1   1   1  0.42861572535478D+01 -0.84360335184980D-35
   3   1   1   1  0.39892451121042D+01  0.18281238989343D-34
   1   2   1   1 -0.79697865395898D+01  0.12542526841252D-16
   2   2   1   1 -0.42861569782108D+01  0.88829066437379D-17
   3   2   1   1 -0.39892449452829D+01 -0.70756749757743D-17
   1   1   2   1  0.42861572535478D+01 -0.84360335184980D-35
   2   1   2   1  0.79697868660065D+01 -0.11127080051801D-35
   3   1   2   1  0.39892447067757D+01  0.31311193376810D-34
   1   2   2   1 -0.42861569782108D+01  0.88829066437379D-17
   2   2   2   1 -0.79697865395898D+01  0.99091113690010D-17
   3   2   2   1 -0.39892450324082D+01 -0.19062528936157D-16
   1   1   3   1  0.39892447067757D+01  0.18281238989343D-34
   2   1   3   1  0.39892447067757D+01  0.31311193376810D-34
   3   1   3   1  0.77887115127403D+01 -0.76191524498510D-35
   1   2   3   1 -0.39892450324082D+01 -0.70756749757743D-17
   2   2   3   1 -0.39892450324082D+01 -0.19062528936157D-16
   3   2   3   1 -0.77887105864780D+01  0.36253119144061D-18
   1   1   1   2 -0.79697865395898D+01 -0.12542526841252D-16
   2   1   1   2 -0.42861569782108D+01 -0.88829066437379D-17
   3   1   1   2 -0.39892450324082D+01  0.70756749757743D-17
   1   2   1   2  0.79697868660065D+01  0.34917064571396D-32
   2   2   1   2  0.42861572535478D+01 -0.19212162324551D-32
   3   2   1   2  0.39892451121042D+01  0.63417944849913D-32
   1   1   2   2 -0.42861569782108D+01 -0.88829066437379D-17
   2   1   2   2 -0.79697865395898D+01 -0.99091113690010D-17
   3   1   2   2 -0.39892450324082D+01  0.19062528936157D-16
   1   2   2   2  0.42861572535478D+01 -0.19212162324551D-32
   2   2   2   2  0.79697868660066D+01 -0.82985981147161D-32
   3   2   2   2  0.39892447067757D+01  0.41310575259469D-32
   1   1   3   2 -0.39892449452829D+01  0.70756749757743D-17
   2   1   3   2 -0.39892450324082D+01  0.19062528936157D-16
   3   1   3   2 -0.77887105864780D+01 -0.36253119144061D-18
   1   2   3   2  0.39892447067757D+01  0.63417944849913D-32
   2   2   3   2  0.39892447067757D+01  0.41310575259469D-32
   3   2   3   2  0.77887115127403D+01  0.22399825870653D-32
   1   1   1   5  0.10483383957220D+00  0.00000000000000D+00
   2   1   1   5  0.22054835480121D+00  0.00000000000000D+00
   3   1   1   5  0.15255467723697D+00  0.00000000000000D+00
   1   2   1   5 -0.10483383957219D+00  0.00000000000000D+00
   2   2   1   5 -0.22054835480122D+00  0.00000000000000D+00
   3   2   1   5 -0.15255467723697D+00  0.00000000000000D+00
   1   5   1   5  0.16695427103882D+01  0.00000000000000D+00
   2   5   1   5  0.75076388177576D+00  0.00000000000000D+00
   3   5   1   5  0.67349154333423D+00  0.00000000000000D+00
   1   6   1   5 -0.13659454716030D-01  0.00000000000000D+00
   2   6   1   5  0.81790009342557D-03  0.00000000000000D+00
   3   6   1   5 -0.31260002452446D-01  0.00000000000000D+00
   1   1   2   5  0.22054831349852D+00  0.00000000000000D+00
   2   1   2   5  0.10483376290623D+00  0.00000000000000D+00
   3   1   2   5  0.15255461561954D+00  0.00000000000000D+00
   1   2   2   5 -0.22054831349851D+00  0.00000000000000D+00
   2   2   2   5 -0.10483376290624D+00  0.00000000000000D+00
   3   2   2   5 -0.15255461561955D+00  0.00000000000000D+00
   1   5   2   5  0.75076393030726D+00  0.00000000000000D+00
   2   5   2   5  0.16695427448202D+01  0.00000000000000D+00
   3   5   2   5  0.67349159254319D+00  0.00000000000000D+00
   1   6   2   5  0.81793258777589D-03  0.00000000000000D+00
   2   6   2   5 -0.13659439217062D-01  0.00000000000000D+00
   3   6   2   5 -0.31259968992309D-01  0.00000000000000D+00
   1   1   3   5  0.31138661516488D+00  0.00000000000000D+00
   2   1   3   5  0.31138661515671D+00  0.00000000000000D+00
   3   1   3   5  0.15906259381286D+00  0.00000000000000D+00
   1   2   3   5 -0.31138661516487D+00  0.00000000000000D+00
   2   2   3   5 -0.31138661515671D+00  0.00000000000000D+00
   3   2   3   5 -0.15906259381286D+00  0.00000000000000D+00
   1   5   3   5  0.67349158887589D+00  0.00000000000000D+00
   2   5   3   5  0.67349158887218D+00  0.00000000000000D+00
   3   5   3   5  0.18332711573341D+01  0.00000000000000D+00
   1   6   3   5 -0.28406981889655D-01  0.00000000000000D+00
   2   6   3   5 -0.28406981883400D-01  0.00000000000000D+00
   3   6   3   5 -0.15989994929603D-01  0.00000000000000D+00
   1   1   1   6  0.20670712042257D+00  0.00000000000000D+00
   2   1   1   6 -0.10374755221477D+01  0.00000000000000D+00
   3   1   1   6 -0.10161038976690D+01  0.00000000000000D+00
   1   2   1   6 -0.20670712042257D+00  0.00000000000000D+00
   2   2   1   6  0.10374755221477D+01  0.00000000000000D+00
   3   2   1   6  0.10161038976690D+01  0.00000000000000D+00
   1   5   1   6 -0.13659421860768D-01  0.00000000000000D+00
   2   5   1   6  0.81794659599586D-03  0.00000000000000D+00
   3   5   1   6 -0.28406982600392D-01  0.00000000000000D+00
   1   6   1   6  0.10707394031679D+01  0.00000000000000D+00
   2   6   1   6 -0.42995519612927D-01  0.00000000000000D+00
   3   6   1   6 -0.24958787939109D-01  0.00000000000000D+00
   1   1   2   6 -0.10374754578930D+01  0.00000000000000D+00
   2   1   2   6  0.20670717884940D+00  0.00000000000000D+00
   3   1   2   6 -0.10161040024311D+01  0.00000000000000D+00
   1   2   2   6  0.10374754578930D+01  0.00000000000000D+00
   2   2   2   6 -0.20670717884939D+00  0.00000000000000D+00
   3   2   2   6  0.10161040024311D+01  0.00000000000000D+00
   1   5   2   6  0.81795077250506D-03  0.00000000000000D+00
   2   5   2   6 -0.13659406859893D-01  0.00000000000000D+00
   3   5   2   6 -0.28406980364835D-01  0.00000000000000D+00
   1   6   2   6 -0.42995508789496D-01  0.00000000000000D+00
   2   6   2   6  0.10707395323332D+01  0.00000000000000D+00
   3   6   2   6 -0.24958851769450D-01  0.00000000000000D+00
   1   1   3   6 -0.10698091813424D+01  0.00000000000000D+00
   2   1   3   6 -0.10698091813453D+01  0.00000000000000D+00
   3   1   3   6  0.11160138567567D+00  0.00000000000000D+00
   1   2   3   6  0.10698091813424D+01  0.00000000000000D+00
   2   2   3   6  0.10698091813453D+01  0.00000000000000D+00
   3   2   3   6 -0.11160138567568D+00  0.00000000000000D+00
   1   5   3   6 -0.31259992009696D-01  0.00000000000000D+00
   2   5   3   6 -0.31259992009769D-01  0.00000000000000D+00
   3   5   3   6 -0.15989981728052D-01  0.00000000000000D+00
   1   6   3   6 -0.24958775535982D-01  0.00000000000000D+00
   2   6   3   6 -0.24958775537904D-01  0.00000000000000D+00
   3   6   3   6  0.10736397171551D+01  0.00000000000000D+00

 List of bloks and their characteristics 
  
 Total energy                 - # elements :       1
  
 1st derivatives              - # elements :      12
  
 2nd derivatives (non-stat.)  - # elements :     108
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
