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

 Al: Phonon calculation with 4x4x4 q-mesh

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                   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  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 -0.33801851990304D-01  0.00000000000000D+00
   2   1   1   1 -0.16900925995142D-01  0.00000000000000D+00
   3   1   1   1 -0.16900925995152D-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 -0.16900925995138D-01  0.00000000000000D+00
   2   1   2   1 -0.33801851990269D-01  0.00000000000000D+00
   3   1   2   1 -0.16900925995145D-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 -0.16900925995174D-01  0.00000000000000D+00
   2   1   3   1 -0.16900925995174D-01  0.00000000000000D+00
   3   1   3   1 -0.33801851990290D-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  0.88487004641844D+00  0.31950691319148D-07
   2   1   1   1  0.29953861874162D-01 -0.55864843516255D-16
   3   1   1   1  0.29953861874162D-01 -0.54150464412612D-16
   1   1   2   1  0.29953861874162D-01 -0.55864843516257D-16
   2   1   2   1  0.59907723748339D-01  0.80664253347510D-17
   3   1   2   1  0.29953861874169D-01  0.19830646572286D-16
   1   1   3   1  0.29953861874144D-01 -0.54150464412615D-16
   2   1   3   1  0.29953861874151D-01  0.19830646572286D-16
   3   1   3   1  0.59907723748310D-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  0.19396794263597D+01 -0.20154022211769D-08
   2   1   1   1  0.10934130362404D+00  0.00000000000000D+00
   3   1   1   1  0.10934130362405D+00  0.00000000000000D+00
   1   1   2   1  0.10934130362405D+00  0.00000000000000D+00
   2   1   2   1  0.21868260724808D+00  0.00000000000000D+00
   3   1   2   1  0.10934130362405D+00  0.00000000000000D+00
   1   1   3   1  0.10934130362403D+00  0.00000000000000D+00
   2   1   3   1  0.10934130362403D+00  0.00000000000000D+00
   3   1   3   1  0.21868260724809D+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  0.62816358589695D+00  0.42054745911120D-16
   2   1   1   1  0.54730779650026D+00  0.49104643613029D-16
   3   1   1   1  0.80855789396693D-01  0.16788691776855D-16
   1   1   2   1  0.54730779650026D+00  0.49104643613029D-16
   2   1   2   1  0.62816358589697D+00  0.12049658368514D-16
   3   1   2   1  0.80855789396697D-01  0.12811896729321D-15
   1   1   3   1  0.80855789396676D-01  0.16788688468133D-16
   2   1   3   1  0.80855789396683D-01  0.12811896398448D-15
   3   1   3   1  0.16171157879335D+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  0.15722501303131D+01 -0.52554402561015D-07
   2   1   1   1  0.44106161361346D+00  0.93105213706801D-06
   3   1   1   1  0.12160090626080D+00  0.99218112569359D-17
   1   1   2   1  0.44107057043675D+00 -0.99133991149684D-06
   2   1   2   1  0.93647732436894D+00 -0.12314943661506D-07
   3   1   2   1  0.12160090626081D+00 -0.93222285729588D-16
   1   1   3   1  0.12160090626078D+00  0.99218112569359D-17
   2   1   3   1  0.12160090626078D+00 -0.93222285729588D-16
   3   1   3   1  0.24320181252160D+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  0.14415420103731D+01 -0.74128674677174D-06
   2   1   1   1  0.81015523105147D-01  0.74128674672073D-06
   3   1   1   1  0.18542477865206D+00  0.27053093298699D-16
   1   1   2   1  0.81015523105147D-01  0.74128674672073D-06
   2   1   2   1  0.14415420103731D+01 -0.74128674671291D-06
   3   1   2   1  0.18542477865206D+00 -0.64672074959984D-16
   1   1   3   1  0.18542477865203D+00  0.27053093298699D-16
   2   1   3   1  0.18542477865204D+00 -0.64672074959984D-16
   3   1   3   1  0.37084955730410D+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  0.13620455166240D+01  0.00000000000000D+00
   2   1   1   1  0.11144955630324D+01  0.00000000000000D+00
   3   1   1   1  0.24754995359162D+00  0.00000000000000D+00
   1   1   2   1  0.11144955630324D+01  0.00000000000000D+00
   2   1   2   1  0.13620455166240D+01  0.00000000000000D+00
   3   1   2   1  0.24754995359163D+00  0.00000000000000D+00
   1   1   3   1  0.24754995359160D+00  0.00000000000000D+00
   2   1   3   1  0.24754995359161D+00  0.00000000000000D+00
   3   1   3   1  0.49509990718323D+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  0.14483040756693D+01  0.29603831552641D-08
   2   1   1   1  0.82204792517239D+00  0.98679447465530D-09
   3   1   1   1  0.62625615049692D+00  0.19735888137599D-08
   1   1   2   1  0.82204792517240D+00  0.98679447465530D-09
   2   1   2   1  0.16440958503448D+01  0.19735887992254D-08
   3   1   2   1  0.82204792517240D+00  0.98679449012835D-09
   1   1   3   1  0.62625615049690D+00  0.19735888137599D-08
   2   1   3   1  0.82204792517238D+00  0.98679449012835D-09
   3   1   3   1  0.14483040756693D+01  0.29603832314725D-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
