
 **** 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
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            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 -0.33801851990269D-01  0.00000000000000D+00
   2   1   1   1 -0.16900925995149D-01  0.00000000000000D+00
   3   1   1   1 -0.16900925995131D-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 -0.16900925995142D-01  0.00000000000000D+00
   2   1   2   1 -0.33801851990248D-01  0.00000000000000D+00
   3   1   2   1 -0.16900925995134D-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 -0.16900925995145D-01  0.00000000000000D+00
   2   1   3   1 -0.16900925995149D-01  0.00000000000000D+00
   3   1   3   1 -0.33801851990304D-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  0.88487004641870D+00  0.31950700062922D-07
   2   1   1   1  0.29953861874397D-01 -0.55864843516253D-16
   3   1   1   1  0.29953861874418D-01 -0.54150464412614D-16
   1   1   2   1  0.29953861874400D-01 -0.55864843516251D-16
   2   1   2   1  0.59907723748829D-01  0.80664253347510D-17
   3   1   2   1  0.29953861874418D-01  0.19830646572286D-16
   1   1   3   1  0.29953861874411D-01 -0.54150464412612D-16
   2   1   3   1  0.29953861874411D-01  0.19830646572286D-16
   3   1   3   1  0.59907723748807D-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  0.19396794263598D+01 -0.20153799519054D-08
   2   1   1   1  0.10934130362429D+00  0.00000000000000D+00
   3   1   1   1  0.10934130362431D+00  0.00000000000000D+00
   1   1   2   1  0.10934130362429D+00  0.00000000000000D+00
   2   1   2   1  0.21868260724861D+00  0.00000000000000D+00
   3   1   2   1  0.10934130362430D+00  0.00000000000000D+00
   1   1   3   1  0.10934130362430D+00  0.00000000000000D+00
   2   1   3   1  0.10934130362430D+00  0.00000000000000D+00
   3   1   3   1  0.21868260724860D+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  0.62816358589706D+00  0.42054745911120D-16
   2   1   1   1  0.54730779650053D+00  0.49104636995584D-16
   3   1   1   1  0.80855789396548D-01  0.16788691776855D-16
   1   1   2   1  0.54730779650054D+00  0.49104636995585D-16
   2   1   2   1  0.62816358589709D+00  0.12049658368514D-16
   3   1   2   1  0.80855789396537D-01  0.12811896729321D-15
   1   1   3   1  0.80855789396541D-01  0.16788695085578D-16
   2   1   3   1  0.80855789396534D-01  0.12811897060193D-15
   3   1   3   1  0.16171157879307D+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  0.15722501303136D+01 -0.52554403107477D-07
   2   1   1   1  0.44106161361344D+00  0.93105214445497D-06
   3   1   1   1  0.12160090626090D+00  0.99218112569359D-17
   1   1   2   1  0.44107057043673D+00 -0.99133991845878D-06
   2   1   2   1  0.93647732436915D+00 -0.12314943256348D-07
   3   1   2   1  0.12160090626089D+00 -0.93222285729588D-16
   1   1   3   1  0.12160090626090D+00  0.99218112569359D-17
   2   1   3   1  0.12160090626089D+00 -0.93222285729588D-16
   3   1   3   1  0.24320181252180D+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  0.14415420103732D+01 -0.74128672417852D-06
   2   1   1   1  0.81015523104906D-01  0.74128672412751D-06
   3   1   1   1  0.18542477865205D+00  0.27053093298699D-16
   1   1   2   1  0.81015523104917D-01  0.74128672412751D-06
   2   1   2   1  0.14415420103732D+01 -0.74128672411969D-06
   3   1   2   1  0.18542477865204D+00 -0.64672074959984D-16
   1   1   3   1  0.18542477865204D+00  0.27053093298699D-16
   2   1   3   1  0.18542477865203D+00 -0.64672074959984D-16
   3   1   3   1  0.37084955730409D+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  0.13620455166250D+01  0.00000000000000D+00
   2   1   1   1  0.11144955630326D+01  0.00000000000000D+00
   3   1   1   1  0.24754995359235D+00  0.00000000000000D+00
   1   1   2   1  0.11144955630326D+01  0.00000000000000D+00
   2   1   2   1  0.13620455166250D+01  0.00000000000000D+00
   3   1   2   1  0.24754995359235D+00  0.00000000000000D+00
   1   1   3   1  0.24754995359235D+00  0.00000000000000D+00
   2   1   3   1  0.24754995359235D+00  0.00000000000000D+00
   3   1   3   1  0.49509990718471D+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  0.14483040756695D+01  0.29603837789645D-08
   2   1   1   1  0.82204792517240D+00  0.98679468255540D-09
   3   1   1   1  0.62625615049713D+00  0.19735892295601D-08
   1   1   2   1  0.82204792517240D+00  0.98679468255540D-09
   2   1   2   1  0.16440958503448D+01  0.19735892150256D-08
   3   1   2   1  0.82204792517242D+00  0.98679469802846D-09
   1   1   3   1  0.62625615049713D+00  0.19735892295601D-08
   2   1   3   1  0.82204792517241D+00  0.98679469802846D-09
   3   1   3   1  0.14483040756695D+01  0.29603838551729D-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
