
 **** DERIVATIVE DATABASE ****    
+DDB, Version number     10929

  Note : temporary (transfer) database                                                                                               

     natom         4
      nkpt         4
    nsppol         1
      nsym        12
    ntypat         2
    occopt         1
     nband         8
     acell  0.75526000000000D+01  0.75526000000000D+01  0.12333300000000D+02
       amu  0.69723000000000D+02  0.74921590000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.50000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf         5
       ixc         1
       kpt  0.00000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.25000000000000D+00
            0.00000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.25000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        16   16   27
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.20000000000000D+01
     rprim  0.86602540378444D+00  0.50000000000000D+00  0.00000000000000D+00
           -0.86602540378444D+00  0.50000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.10000000000000D+01
     sciss  0.00000000000000D+00
    spinat  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    symafm         1    1    1    1    1    1    1    1    1    1    1    1
    symrel         1    0    0    0    1    0    0    0    1
                   0    1    0    1    0    0    0    0    1
                   1    1    0   -1    0    0    0    0    1
                  -1    0    0    1    1    0    0    0    1
                   0    1    0   -1   -1    0    0    0    1
                  -1   -1    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
                  -1   -1    0    1    0    0    0    0    1
                   1    0    0   -1   -1    0    0    0    1
                   0   -1    0    1    1    0    0    0    1
                   1    1    0    0   -1    0    0    0    1
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.22204460492503D-15  0.00000000000000D+00  0.50000000000000D+00
           -0.11102230246252D-15  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.22204460492503D-15  0.00000000000000D+00
            0.00000000000000D+00 -0.11102230246252D-15  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
           -0.11102230246252D-15  0.00000000000000D+00  0.00000000000000D+00
            0.22204460492503D-15  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00 -0.11102230246252D-15  0.50000000000000D+00
            0.00000000000000D+00  0.22204460492503D-15  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1    1    2    2
       wtk  0.25000000000000D+00  0.25000000000000D+00  0.25000000000000D+00
            0.25000000000000D+00
      xred  0.33333333333333D+00  0.66666666666667D+00  0.87886121299995D-03
            0.66666666666667D+00  0.33333333333333D+00  0.50087886121300D+00
            0.33333333333333D+00  0.66666666666667D+00  0.37413219445500D+00
            0.66666666666667D+00  0.33333333333333D+00  0.87413219445500D+00
     znucl  0.31000000000000D+02  0.33000000000000D+02
      zion  0.30000000000000D+01  0.50000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)= 10929
  dimekb =  9       lmnmax=  9       usepaw=  0
  Atom type=    1   pspso=  1   nekb=   6
  iln lpsang iproj  ekb(:)
     1     0     1    -6.3668689E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     2     0     2     0.0000000E+00 -1.7196572E-02  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     3     0     3     0.0000000E+00  0.0000000E+00  1.9208677E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     4     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00 -6.7645653E-01
                       0.0000000E+00  0.0000000E+00
     5     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       9.6354388E-01  0.0000000E+00
     6     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       9.6354388E-01  0.0000000E+00
  Atom type=    2   pspso=  1   nekb=   6
  iln lpsang iproj  ekb(:)
     1     0     1    -5.4100926E-01  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     2     0     2     0.0000000E+00  5.8542590E-01  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     3     0     3     0.0000000E+00  0.0000000E+00  1.5999682E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     4     1     1     0.0000000E+00  0.0000000E+00  0.0000000E+00 -2.4270824E-01
                       0.0000000E+00  0.0000000E+00
     5     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       6.6071742E-01  0.0000000E+00
     6     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       6.6071742E-01  0.0000000E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2rd derivatives (non-stat.)  - # elements :     351
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.49221951386815D+01 -0.36979872703971D-32
   1   1   2   1 -0.24611011862998D+01  0.33436338705995D-33
   1   1   3   1  0.31817053313552D-13 -0.82118588802205D-33
   1   1   1   2  0.22718324378163D+00  0.16468942231620D-15
   1   1   2   2 -0.11359162172726D+00  0.41968034004923D-16
   1   1   3   2 -0.12461935867422D-05 -0.12151486197088D-16
   1   1   1   3 -0.39727515023363D+00  0.48194738081946D-15
   1   1   2   3  0.19863763330610D+00 -0.22794934967369D-15
   1   1   3   3 -0.86261135370808D-15  0.76324768135570D-16
   1   1   1   4 -0.47522644387417D+01 -0.58412463376709D-15
   1   1   2   4  0.23761315810131D+01 -0.26794014094158D-15
   1   1   3   4  0.75538507139233D-05 -0.53627602198068D-16
   1   1   1   6 -0.10828167968644D+02  0.00000000000000D+00
   1   1   2   6 -0.40743762887985D-05  0.00000000000000D+00
   1   1   3   6 -0.12231453482119D-04  0.00000000000000D+00
   1   1   1   7 -0.53759131900076D+00  0.00000000000000D+00
   1   1   2   7  0.53758888332927D+00  0.00000000000000D+00
   1   1   3   7 -0.10405904492199D-05  0.00000000000000D+00
   1   1   1   8  0.27511837478231D+00  0.00000000000000D+00
   1   1   2   8  0.47651609555359D+00  0.00000000000000D+00
   1   1   3   8  0.31037781780937D+00  0.00000000000000D+00
   2   1   1   1 -0.24611011862998D+01  0.33436338705995D-33
   2   1   2   1  0.49221951386815D+01  0.52538723000134D-31
   2   1   3   1 -0.19844170244604D-13 -0.45232200068704D-31
   2   1   1   2 -0.11359162189082D+00  0.41968034004923D-16
   2   1   2   2  0.22718324378163D+00  0.38161805892437D-16
   2   1   3   2  0.45178382697592D-15 -0.28518133965755D-16
   2   1   1   3  0.19863782735733D+00 -0.22794934967369D-15
   2   1   2   3 -0.39727515023364D+00 -0.18334567703514D-15
   2   1   3   3  0.29985825994418D-14  0.13342766427882D-15
   2   1   1   4  0.23761322193708D+01 -0.26794014094158D-15
   2   1   2   4 -0.47522737889888D+01 -0.45557969976500D-16
   2   1   3   4 -0.10953355392866D-14  0.66402565331282D-17
   2   1   1   6 -0.11981919685839D-07  0.00000000000000D+00
   2   1   2   6 -0.10828155246718D+02  0.00000000000000D+00
   2   1   3   6 -0.18539253516428D-09  0.00000000000000D+00
   2   1   1   7  0.53759010383830D+00  0.00000000000000D+00
   2   1   2   7 -0.53759006661578D+00  0.00000000000000D+00
   2   1   3   7  0.88609873057471D-11  0.00000000000000D+00
   2   1   1   8  0.27511787908440D+00  0.00000000000000D+00
   2   1   2   8 -0.47651601232580D+00  0.00000000000000D+00
   2   1   3   8  0.31037778335785D+00  0.00000000000000D+00
   3   1   1   1  0.29428478403185D-05 -0.82118588802205D-33
   3   1   2   1 -0.19844170244604D-13 -0.45232200068704D-31
   3   1   3   1  0.14754495503743D+02  0.38275869643571D-32
   3   1   1   2  0.18343310206556D-14 -0.12151486197088D-16
   3   1   2   2 -0.88711022420456D-15 -0.28518133965755D-16
   3   1   3   2 -0.24587706121655D+01 -0.71534799000333D-17
   3   1   1   3  0.20378482010748D-05  0.76324768135570D-16
   3   1   2   3 -0.49811124615009D-14  0.13342766427882D-15
   3   1   3   3 -0.63067224097188D+01  0.10545267400362D-14
   3   1   1   4 -0.17655516164144D-13 -0.53627602198068D-16
   3   1   2   4  0.10671151944019D-13  0.66402565331282D-17
   3   1   3   4 -0.59878814413710D+01  0.29100355857621D-14
   3   1   1   6  0.15323154126090D-05  0.00000000000000D+00
   3   1   2   6  0.37007434154172D-16  0.00000000000000D+00
   3   1   3   6 -0.51345442338489D+01  0.00000000000000D+00
   3   1   1   7  0.42947209793762D+00  0.00000000000000D+00
   3   1   2   7  0.42947231218271D+00  0.00000000000000D+00
   3   1   3   7 -0.10861607712951D+01  0.00000000000000D+00
   3   1   1   8  0.14103836821969D-05  0.00000000000000D+00
   3   1   2   8  0.23869380518817D-05  0.00000000000000D+00
   3   1   3   8  0.15800670159124D-06  0.00000000000000D+00
   1   2   1   1  0.22718324378163D+00 -0.16468942231620D-15
   1   2   2   1 -0.11359162189082D+00 -0.41968034004923D-16
   1   2   3   1  0.18343310206556D-14  0.12151486197088D-16
   1   2   1   2  0.49221951386815D+01 -0.76627083064883D-31
   1   2   2   2 -0.24611011862998D+01  0.13283915254180D-33
   1   2   3   2 -0.30592636463047D-13  0.32119228305236D-32
   1   2   1   3 -0.47522737889888D+01  0.13437088828359D-15
   1   2   2   3  0.23761322193708D+01 -0.43029987363140D-16
   1   2   3   3  0.75716004006784D-14  0.35822981221539D-16
   1   2   1   4 -0.39727515023364D+00  0.10603646632966D-15
   1   2   2   4  0.19863782735733D+00  0.55216133069436D-16
   1   2   3   4  0.36975656842400D-14  0.78704892620842D-16
   1   2   1   6 -0.10828155246718D+02  0.00000000000000D+00
   1   2   2   6 -0.11981919685839D-07  0.00000000000000D+00
   1   2   3   6 -0.12231531400790D-04  0.00000000000000D+00
   1   2   1   7  0.53758930361545D+00  0.00000000000000D+00
   1   2   2   7 -0.53759166485292D+00  0.00000000000000D+00
   1   2   3   7 -0.10405782840955D-05  0.00000000000000D+00
   1   2   1   8  0.27511788011541D+00  0.00000000000000D+00
   1   2   2   8  0.47652156181456D+00  0.00000000000000D+00
   1   2   3   8 -0.31037800216830D+00  0.00000000000000D+00
   2   2   1   1 -0.11359162172726D+00 -0.41968034004923D-16
   2   2   2   1  0.22718324378163D+00 -0.38161805892437D-16
   2   2   3   1 -0.88711022420456D-15  0.28518133965755D-16
   2   2   1   2 -0.24611011862998D+01  0.13283915254180D-33
   2   2   2   2  0.49221951386815D+01  0.12329160899985D-31
   2   2   3   2  0.18145611908952D-13 -0.25693948469697D-31
   2   2   1   3  0.23761375377968D+01 -0.43029987363140D-16
   2   2   2   3 -0.47522644387417D+01  0.10883621653968D-15
   2   2   3   3  0.14953420836002D-15  0.58114259289136D-16
   2   2   1   4  0.19863763330610D+00  0.55216133069436D-16
   2   2   2   4 -0.39727515023364D+00  0.24855856277100D-15
   2   2   3   4 -0.88548128206386D-15 -0.10966359902260D-15
   2   2   1   6 -0.12068128172212D-07  0.00000000000000D+00
   2   2   2   6 -0.10828167968644D+02  0.00000000000000D+00
   2   2   3   6 -0.21429310190772D-09  0.00000000000000D+00
   2   2   1   7 -0.53759051878253D+00  0.00000000000000D+00
   2   2   2   7  0.53759048156002D+00  0.00000000000000D+00
   2   2   3   7 -0.88498619232624D-11  0.00000000000000D+00
   2   2   1   8  0.27511837581063D+00  0.00000000000000D+00
   2   2   2   8 -0.47652164504087D+00  0.00000000000000D+00
   2   2   3   8 -0.31037802292601D+00  0.00000000000000D+00
   3   2   1   1 -0.12461935867422D-05  0.12151486197088D-16
   3   2   2   1  0.45178382697592D-15  0.28518133965755D-16
   3   2   3   1 -0.24587706121655D+01  0.71534799000333D-17
   3   2   1   2 -0.30592636463047D-13  0.32119228305236D-32
   3   2   2   2  0.29428478266471D-05 -0.25693948469697D-31
   3   2   3   2  0.14754495503743D+02  0.72685368517927D-31
   3   2   1   3 -0.30428498617595D-05  0.35822981221539D-16
   3   2   2   3 -0.25786576375091D-14  0.58114259289136D-16
   3   2   3   3 -0.59881577203999D+01 -0.12781942992300D-14
   3   2   1   4 -0.42821293767027D-14  0.78704892620842D-16
   3   2   2   4  0.20378482010520D-05 -0.10966359902260D-15
   3   2   3   4 -0.63067224097187D+01 -0.15761630936530D-14
   3   2   1   6  0.83731424538457D-06  0.00000000000000D+00
   3   2   2   6  0.15323154126090D-05  0.00000000000000D+00
   3   2   3   6 -0.51346262664958D+01  0.00000000000000D+00
   3   2   1   7  0.42947259566962D+00  0.00000000000000D+00
   3   2   2   7  0.42947247844313D+00  0.00000000000000D+00
   3   2   3   7 -0.10861587220342D+01  0.00000000000000D+00
   3   2   1   8  0.14103816840162D-05  0.00000000000000D+00
   3   2   2   8  0.66816318003944D-06  0.00000000000000D+00
   3   2   3   8 -0.12905607496094D-06  0.00000000000000D+00
   1   3   1   1 -0.39727476143534D+00 -0.48194738081946D-15
   1   3   2   1  0.19863782735733D+00  0.22794934967369D-15
   1   3   3   1  0.42323822031064D-15 -0.76324768135570D-16
   1   3   1   2 -0.47522737889888D+01 -0.13437088828359D-15
   1   3   2   2  0.23761375377968D+01  0.43029987363140D-16
   1   3   3   2 -0.30428498617595D-05 -0.35822981221539D-16
   1   3   1   3  0.49209044780507D+01 -0.96784881225418D-32
   1   3   2   3 -0.24604614740298D+01  0.35260941346505D-32
   1   3   3   3 -0.31479397202099D-13 -0.11466447889728D-31
   1   3   1   4  0.22600988871457D+00  0.39193138018351D-15
   1   3   2   4 -0.11300494301672D+00  0.27528687110794D-16
   1   3   3   4 -0.71289126025910D-06 -0.28549868794706D-15
   1   3   1   6 -0.78962315632752D+02  0.00000000000000D+00
   1   3   2   6  0.22953497840206D-04  0.00000000000000D+00
   1   3   3   6  0.49391854213961D-05  0.00000000000000D+00
   1   3   1   7 -0.58132718107090D+00  0.00000000000000D+00
   1   3   2   7  0.58132537249625D+00  0.00000000000000D+00
   1   3   3   7  0.54254829692480D-08  0.00000000000000D+00
   1   3   1   8 -0.27512118862032D+00  0.00000000000000D+00
   1   3   2   8 -0.47653348123962D+00  0.00000000000000D+00
   1   3   3   8  0.33562893900900D+00  0.00000000000000D+00
   2   3   1   1  0.19863763330610D+00  0.22794934967369D-15
   2   3   2   1 -0.39727476143534D+00  0.18334567703514D-15
   2   3   3   1 -0.49811124615009D-14 -0.13342766427882D-15
   2   3   1   2  0.23761368944944D+01  0.43029987363140D-16
   2   3   2   2 -0.47522644387417D+01 -0.10883621653968D-15
   2   3   3   2 -0.25786576375091D-14 -0.58114259289136D-16
   2   3   1   3 -0.24604614740298D+01  0.35260941346505D-32
   2   3   2   3  0.49209044780507D+01  0.92812269592632D-31
   2   3   3   3  0.15463344861864D-13  0.40667457766792D-31
   2   3   1   4 -0.11300494435728D+00  0.27528687110794D-16
   2   3   2   4  0.22600988871458D+00 -0.31722808784455D-15
   2   3   3   4  0.43964757552725D-14 -0.54985480425535D-17
   2   3   1   6 -0.68898836887322D-07  0.00000000000000D+00
   2   3   2   6 -0.78961984197515D+02  0.00000000000000D+00
   2   3   3   6  0.27275295151220D-09  0.00000000000000D+00
   2   3   1   7  0.58132642324077D+00  0.00000000000000D+00
   2   3   2   7 -0.58132620101658D+00  0.00000000000000D+00
   2   3   3   7 -0.33462558555882D-11  0.00000000000000D+00
   2   3   1   8 -0.27512334847277D+00  0.00000000000000D+00
   2   3   2   8  0.47653373885338D+00  0.00000000000000D+00
   2   3   3   8  0.33562897033328D+00  0.00000000000000D+00
   3   3   1   1 -0.26430035537340D-05 -0.76324768135570D-16
   3   3   2   1  0.29985825994418D-14 -0.13342766427882D-15
   3   3   3   1 -0.63067215123087D+01 -0.10545267400362D-14
   3   3   1   2  0.75716004006784D-14 -0.35822981221539D-16
   3   3   2   2  0.14953420836002D-15 -0.58114259289136D-16
   3   3   3   2 -0.59881577203999D+01  0.12781942992300D-14
   3   3   1   3 -0.21766678492357D-05 -0.11466447889728D-31
   3   3   2   3  0.15463344861864D-13  0.40667457766792D-31
   3   3   3   3  0.14405920958626D+02 -0.18339576298983D-30
   3   3   1   4  0.32635178917788D-14 -0.28549868794706D-15
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