
 **** DERIVATIVE DATABASE ****    
+DDB, Version number  20230401

 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
            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
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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  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 -0.33801862646399D-01  0.00000000000000D+00
   2   1   1   1 -0.16900931323214D-01  0.00000000000000D+00
   3   1   1   1 -0.16900931323200D-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 -0.16900931323210D-01  0.00000000000000D+00
   2   1   2   1 -0.33801862646378D-01  0.00000000000000D+00
   3   1   2   1 -0.16900931323207D-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 -0.16900931323200D-01  0.00000000000000D+00
   2   1   3   1 -0.16900931323210D-01  0.00000000000000D+00
   3   1   3   1 -0.33801862646442D-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  0.88487004629875D+00  0.31950141404831D-07
   2   1   1   1  0.29953861760085D-01 -0.55864843516253D-16
   3   1   1   1  0.29953861760102D-01 -0.54150464412614D-16
   1   1   2   1  0.29953861760088D-01 -0.55864843516253D-16
   2   1   2   1  0.59907723520197D-01  0.80664253347510D-17
   3   1   2   1  0.29953861760106D-01  0.19830646572286D-16
   1   1   3   1  0.29953861760099D-01 -0.54150464412612D-16
   2   1   3   1  0.29953861760099D-01  0.19830646572286D-16
   3   1   3   1  0.59907723520126D-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  0.19396794263813D+01 -0.20151268541140D-08
   2   1   1   1  0.10934130346536D+00  0.00000000000000D+00
   3   1   1   1  0.10934130346537D+00  0.00000000000000D+00
   1   1   2   1  0.10934130346536D+00  0.00000000000000D+00
   2   1   2   1  0.21868260693077D+00  0.00000000000000D+00
   3   1   2   1  0.10934130346537D+00  0.00000000000000D+00
   1   1   3   1  0.10934130346537D+00  0.00000000000000D+00
   2   1   3   1  0.10934130346537D+00  0.00000000000000D+00
   3   1   3   1  0.21868260693068D+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  0.62816358589078D+00  0.42054745911120D-16
   2   1   1   1  0.54730779654387D+00  0.49104640304307D-16
   3   1   1   1  0.80855789346909D-01  0.16788691776855D-16
   1   1   2   1  0.54730779654388D+00  0.49104640304307D-16
   2   1   2   1  0.62816358589080D+00  0.12049658368514D-16
   3   1   2   1  0.80855789346899D-01  0.12811896729321D-15
   1   1   3   1  0.80855789346906D-01  0.16788691776855D-16
   2   1   3   1  0.80855789346892D-01  0.12811896729321D-15
   3   1   3   1  0.16171157869375D+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  0.15722501304557D+01 -0.52554397270138D-07
   2   1   1   1  0.44106161362644D+00  0.93103654170875D-06
   3   1   1   1  0.12160090619263D+00  0.99218112569359D-17
   1   1   2   1  0.44107057044976D+00 -0.99132430630374D-06
   2   1   2   1  0.93647732428099D+00 -0.12314942790114D-07
   3   1   2   1  0.12160090619263D+00 -0.93222285729588D-16
   1   1   3   1  0.12160090619263D+00  0.99218112569359D-17
   2   1   3   1  0.12160090619262D+00 -0.93222285729588D-16
   3   1   3   1  0.24320181238519D+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  0.14415420103434D+01 -0.74128636208689D-06
   2   1   1   1  0.81015523280730D-01  0.74128636203588D-06
   3   1   1   1  0.18542477869912D+00  0.27053093298699D-16
   1   1   2   1  0.81015523280730D-01  0.74128636203588D-06
   2   1   2   1  0.14415420103435D+01 -0.74128636202806D-06
   3   1   2   1  0.18542477869912D+00 -0.64672074959984D-16
   1   1   3   1  0.18542477869912D+00  0.27053093298699D-16
   2   1   3   1  0.18542477869912D+00 -0.64672074959984D-16
   3   1   3   1  0.37084955739820D+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  0.13620455164832D+01  0.00000000000000D+00
   2   1   1   1  0.11144955629271D+01  0.00000000000000D+00
   3   1   1   1  0.24754995355610D+00  0.00000000000000D+00
   1   1   2   1  0.11144955629271D+01  0.00000000000000D+00
   2   1   2   1  0.13620455164832D+01  0.00000000000000D+00
   3   1   2   1  0.24754995355609D+00  0.00000000000000D+00
   1   1   3   1  0.24754995355609D+00  0.00000000000000D+00
   2   1   3   1  0.24754995355609D+00  0.00000000000000D+00
   3   1   3   1  0.49509990711212D+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  0.14483040755114D+01  0.29603627475999D-08
   2   1   1   1  0.82204792517010D+00  0.98678767210056D-09
   3   1   1   1  0.62625615034135D+00  0.19735752086504D-08
   1   1   2   1  0.82204792517010D+00  0.98678767210056D-09
   2   1   2   1  0.16440958503402D+01  0.19735751941159D-08
   3   1   2   1  0.82204792517011D+00  0.98678768757361D-09
   1   1   3   1  0.62625615034135D+00  0.19735752086504D-08
   2   1   3   1  0.82204792517011D+00  0.98678768757361D-09
   3   1   3   1  0.14483040755114D+01  0.29603628238083D-08
