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

 Al: Phonon calculation with 4x4x4 q-mesh                                                                                                                                                                                                                                

    usepaw         0
     natom         1
      nkpt       512
    nsppol         1
      nsym        48
    ntypat         1
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                   1   -1    0    1    0    0    1    0   -1
                   0    0    1    0    1    0    1    0    0
                   0    0   -1    0   -1    0   -1    0    0
                   1   -1    0    0   -1    0    0   -1    1
                  -1    1    0    0    1    0    0    1   -1
                   0    0   -1    1    0   -1    0    1   -1
                   0    0    1   -1    0    1    0   -1    1
                  -1    1    0   -1    0    1   -1    0    0
                   1   -1    0    1    0   -1    1    0    0
     tnons  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
            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
            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
            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
            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
            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
            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
            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
            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
            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
            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
            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
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.40000000000000D-01
     typat         1
       wtk  0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
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            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02  0.19531250000000D-02
            0.19531250000000D-02  0.19531250000000D-02
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
     znucl  0.13000000000000D+02
      zion  0.30000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  6       lmnmax=  6
  Atom type=    1   pspso=  0   nekb=   6
  iln lpsang iproj  ekb(:)
     1     0     1     5.1906631E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     2     0     2     0.0000000E+00  7.4180790E-01  0.0000000E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     3     1     1     0.0000000E+00  0.0000000E+00  7.6594392E+00  0.0000000E+00
                       0.0000000E+00  0.0000000E+00
     4     1     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  8.1993268E-01
                       0.0000000E+00  0.0000000E+00
     5     2     1     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                      -2.1179474E+01  0.0000000E+00
     6     2     2     0.0000000E+00  0.0000000E+00  0.0000000E+00  0.0000000E+00
                      -2.1179474E+01  0.0000000E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    8
  
 2nd derivatives (non-stat.)  - # elements :      21
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1 -0.33930641907787D-01  0.00000000000000D+00
   2   1   1   1 -0.16965320953879D-01  0.00000000000000D+00
   3   1   1   1 -0.16965320953865D-01  0.00000000000000D+00
   2   3   1   1  0.00000000000000D+00  0.00000000000000D+00
   3   3   1   1  0.00000000000000D+00  0.00000000000000D+00
   1   1   2   1 -0.16965320953890D-01  0.00000000000000D+00
   2   1   2   1 -0.33930641907780D-01  0.00000000000000D+00
   3   1   2   1 -0.16965320953876D-01  0.00000000000000D+00
   1   3   2   1  0.00000000000000D+00  0.00000000000000D+00
   3   3   2   1  0.00000000000000D+00  0.00000000000000D+00
   1   1   3   1 -0.16965320953862D-01  0.00000000000000D+00
   2   1   3   1 -0.16965320953865D-01  0.00000000000000D+00
   3   1   3   1 -0.33930641907709D-01  0.00000000000000D+00
   1   3   3   1  0.00000000000000D+00  0.00000000000000D+00
   2   3   3   1  0.00000000000000D+00  0.00000000000000D+00
   2   1   1   3  0.00000000000000D+00  0.00000000000000D+00
   3   1   1   3  0.00000000000000D+00  0.00000000000000D+00
   1   1   2   3  0.00000000000000D+00  0.00000000000000D+00
   3   1   2   3  0.00000000000000D+00  0.00000000000000D+00
   1   1   3   3  0.00000000000000D+00  0.00000000000000D+00
   2   1   3   3  0.00000000000000D+00  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  2.50000000E-01  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.88487211219826D+00  0.56174568807836D-07
   2   1   1   1  0.29954316045036D-01 -0.55864843516254D-16
   3   1   1   1  0.29954316045036D-01 -0.54150464412613D-16
   1   1   2   1  0.29954316045028D-01 -0.55864843516254D-16
   2   1   2   1  0.59908632090064D-01  0.80664253347510D-17
   3   1   2   1  0.29954316045028D-01  0.19830646572286D-16
   1   1   3   1  0.29954316045043D-01 -0.54150464412613D-16
   2   1   3   1  0.29954316045043D-01  0.19830646572286D-16
   3   1   3   1  0.59908632090071D-01 -0.12200809781774D-16
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  5.00000000E-01  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.19396798366700D+01  0.58643975916489D-08
   2   1   1   1  0.10934195816798D+00  0.00000000000000D+00
   3   1   1   1  0.10934195816798D+00  0.00000000000000D+00
   1   1   2   1  0.10934195816798D+00  0.00000000000000D+00
   2   1   2   1  0.21868391633596D+00  0.00000000000000D+00
   3   1   2   1  0.10934195816797D+00  0.00000000000000D+00
   1   1   3   1  0.10934195816800D+00  0.00000000000000D+00
   2   1   3   1  0.10934195816798D+00  0.00000000000000D+00
   3   1   3   1  0.21868391633598D+00  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.62816431314400D+00  0.42054745911120D-16
   2   1   1   1  0.54730813002044D+00  0.49104640304307D-16
   3   1   1   1  0.80856183123540D-01  0.16788691776856D-16
   1   1   2   1  0.54730813002043D+00  0.49104640304307D-16
   2   1   2   1  0.62816431314398D+00  0.12049658368514D-16
   3   1   2   1  0.80856183123537D-01  0.12811896729321D-15
   1   1   3   1  0.80856183123558D-01  0.16788691776855D-16
   2   1   3   1  0.80856183123551D-01  0.12811896729321D-15
   3   1   3   1  0.16171236624711D+00 -0.12472382076673D-16
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  5.00000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.15722507216599D+01 -0.31907439675711D-07
   2   1   1   1  0.44106180059901D+00  0.72902565483780D-06
   3   1   1   1  0.12160109738279D+00  0.99218112569359D-17
   1   1   2   1  0.44107073298884D+00 -0.75003258523161D-06
   2   1   2   1  0.93647724954364D+00 -0.91505853944974D-08
   3   1   2   1  0.12160109738278D+00 -0.93222285729588D-16
   1   1   3   1  0.12160109738279D+00  0.99218112569359D-17
   2   1   3   1  0.12160109738279D+00 -0.93222285729588D-16
   3   1   3   1  0.24320219476557D+00  0.35013608974185D-17
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt -2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.14415706965286D+01 -0.69063805279274D-06
   2   1   1   1  0.81073458804489D-01  0.69063805274173D-06
   3   1   1   1  0.18546474973186D+00  0.27053093298699D-16
   1   1   2   1  0.81073458804479D-01  0.69063805274173D-06
   2   1   2   1  0.14415706965286D+01 -0.69063805273391D-06
   3   1   2   1  0.18546474973185D+00 -0.64672074959984D-16
   1   1   3   1  0.18546474973187D+00  0.27053093298699D-16
   2   1   3   1  0.18546474973187D+00 -0.64672074959984D-16
   3   1   3   1  0.37092949946376D+00  0.77759837505390D-17
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
   1   1   1   1  0.13620471365550D+01  0.00000000000000D+00
   2   1   1   1  0.11144962092830D+01  0.00000000000000D+00
   3   1   1   1  0.24755092727200D+00  0.00000000000000D+00
   1   1   2   1  0.11144962092830D+01  0.00000000000000D+00
   2   1   2   1  0.13620471365550D+01  0.00000000000000D+00
   3   1   2   1  0.24755092727200D+00  0.00000000000000D+00
   1   1   3   1  0.24755092727202D+00  0.00000000000000D+00
   2   1   3   1  0.24755092727202D+00  0.00000000000000D+00
   3   1   3   1  0.49510185454402D+00  0.00000000000000D+00
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt -2.50000000E-01  5.00000000E-01  2.50000000E-01   1.0
   1   1   1   1  0.14482953031332D+01  0.58665372574859D-08
   2   1   1   1  0.82200960149564D+00  0.19555125087284D-08
   3   1   1   1  0.62628570163759D+00  0.39110248819077D-08
   1   1   2   1  0.82200960149564D+00  0.19555125087292D-08
   2   1   2   1  0.16440192029913D+01  0.39110248673732D-08
   3   1   2   1  0.82200960149564D+00  0.19555125242023D-08
   1   1   3   1  0.62628570163760D+00  0.39110248819077D-08
   2   1   3   1  0.82200960149565D+00  0.19555125242006D-08
   3   1   3   1  0.14482953031332D+01  0.58665373336943D-08

 List of bloks and their characteristics 
  
 2nd derivatives (non-stat.)  - # elements :      21
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  2.50000000E-01  0.00000000E+00  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  5.00000000E-01  0.00000000E+00  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  5.00000000E-01  2.50000000E-01  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt -2.50000000E-01  2.50000000E-01  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00   1.0
  
 2nd derivatives (non-stat.)  - # elements :       9
 qpt -2.50000000E-01  5.00000000E-01  2.50000000E-01   1.0
