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

  Note : temporary (transfer) database

    usepaw         1
     natom         4
      nkpt         8
    nsppol         1
      nsym        12
    ntypat         2
    occopt         7
     nband        10
     acell  0.75389648144000D+01  0.75389648144000D+01  0.12277795374000D+02
       amu  0.26981539000000D+02  0.74921590000000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.60000000000000D+01
 pawecutdg  0.60000000000000D+01
    ecutsm  0.50000000000000D+00
     intxc         0
      iscf         7
       ixc         7
       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
            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        18   18   30
    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  0.00000000000000D+00
            0.00000000000000D+00
     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
  dfpt_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
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.50000000000000D-02
     typat         1    1    2    2
       wtk  0.12500000000000D+00  0.12500000000000D+00  0.12500000000000D+00
            0.12500000000000D+00  0.12500000000000D+00  0.12500000000000D+00
            0.12500000000000D+00  0.12500000000000D+00
      xred  0.33333333333333D+00  0.66666666666667D+00  0.00000000000000D+00
            0.66666666666667D+00  0.33333333333333D+00  0.50000000000000D+00
            0.33333333333333D+00  0.66666666666667D+00  0.37608588373000D+00
            0.66666666666667D+00  0.33333333333333D+00  0.87608588373000D+00
     znucl  0.13000000000000D+02  0.33000000000000D+02
      zion  0.30000000000000D+01  0.50000000000000D+01
 
  Description of the PAW dataset(s)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  1
  Atom type=   1 basis_size=  4   lmn_size=    8
    Basis functions= 0 0 1 1
    r_PAW=  2.015 shape_type=  2  r_shape=  2.015
    Dij0=     (only the  12 values different from zero)
       i    j     Dij0        i    j     Dij0        i    j     Dij0        i    j     Dij0
       1    1  2.85637E-01    1    2 -5.41949E-02    2    2  1.45775E+01    3    3  1.01040E-01
       4    4  1.01040E-01    5    5  1.01040E-01    3    6 -1.57377E-01    6    6  6.16903E-01
       4    7 -1.57377E-01    7    7  6.16903E-01    5    8 -1.57377E-01    8    8  6.16903E-01
  Atom type=   2 basis_size=  4   lmn_size=    8
    Basis functions= 0 0 1 1
    r_PAW=  2.209 shape_type=  2  r_shape=  2.209
    Dij0=     (only the  12 values different from zero)
       i    j     Dij0        i    j     Dij0        i    j     Dij0        i    j     Dij0
       1    1  7.97710E-02    1    2 -4.21889E-02    2    2  1.33578E+00    3    3 -2.41306E-02
       4    4 -2.41306E-02    5    5 -2.41306E-02    3    6  4.48673E-02    6    6 -5.82666E-02
       4    7  4.48673E-02    7    7 -5.82666E-02    5    8  4.48673E-02    8    8 -5.82666E-02
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd derivatives (non-stat.)  - # elements :     363
 qpt  0.00000000E+00  0.00000000E+00  0.00000000E+00   1.0
   1   1   1   1  0.59174333969989D+01  0.00000000000000D+00
   1   1   2   1 -0.29587166984994D+01  0.00000000000000D+00
   1   1   3   1 -0.53739319971311D-14  0.00000000000000D+00
   1   1   1   2  0.59985902047370D-01  0.67215131482781D-18
   1   1   2   2 -0.29992951023685D-01 -0.89989494494252D-16
   1   1   3   2 -0.14424847508250D-14 -0.12938362171045D-16
   1   1   1   3 -0.29989222011152D+00  0.23637968990818D-16
   1   1   2   3  0.14994611005577D+00 -0.10846252635506D-15
   1   1   3   3 -0.80991575716088D-16 -0.79549530368939D-16
   1   1   1   4 -0.55386210943039D+01  0.47389987114823D-15
   1   1   2   4  0.27693105471519D+01 -0.31119233943909D-15
   1   1   3   4  0.68974083236715D-14  0.56046970488443D-16
   1   1   1   6 -0.12308317025518D+02  0.00000000000000D+00
   1   1   2   6 -0.10381223658484D-10  0.00000000000000D+00
   1   1   3   6 -0.97504816720662D-12  0.00000000000000D+00
   1   1   1   7 -0.83780918466454D+00  0.00000000000000D+00
   1   1   2   7  0.83780925179745D+00  0.00000000000000D+00
   1   1   3   7  0.56639172602609D-11  0.00000000000000D+00
   1   1   1   8  0.39920451768662D+00  0.00000000000000D+00
   1   1   2   8  0.69142071936581D+00  0.00000000000000D+00
   1   1   3   8  0.48370057547512D+00  0.00000000000000D+00
   2   1   1   1 -0.29587166984994D+01  0.00000000000000D+00
   2   1   2   1  0.59174333969989D+01  0.00000000000000D+00
   2   1   3   1  0.27693050797095D-14  0.00000000000000D+00
   2   1   1   2 -0.29992951023685D-01 -0.89989494494252D-16
   2   1   2   2  0.59985902047373D-01 -0.11774114411337D-15
   2   1   3   2  0.27339955855137D-15 -0.36954480165998D-16
   2   1   1   3  0.14994611005577D+00 -0.10846252635506D-15
   2   1   2   3 -0.29989222011152D+00 -0.73559955147710D-17
   2   1   3   3  0.85601051608338D-15  0.18597737325246D-16
   2   1   1   4  0.27693105471520D+01 -0.31119233943909D-15
   2   1   2   4 -0.55386210943039D+01 -0.19249760488091D-15
   2   1   3   4 -0.38987151543429D-14  0.13528047723067D-15
   2   1   1   6  0.12922723856232D-10  0.00000000000000D+00
   2   1   2   6 -0.12308317025469D+02  0.00000000000000D+00
   2   1   3   6  0.11511244351274D-11  0.00000000000000D+00
   2   1   1   7  0.83780918467977D+00  0.00000000000000D+00
   2   1   2   7 -0.83780925180329D+00  0.00000000000000D+00
   2   1   3   7  0.10496938484125D-10  0.00000000000000D+00
   2   1   1   8  0.39920451767451D+00  0.00000000000000D+00
   2   1   2   8 -0.69142071936439D+00  0.00000000000000D+00
   2   1   3   8  0.48370056110026D+00  0.00000000000000D+00
   3   1   1   1 -0.53739319971339D-14  0.00000000000000D+00
   3   1   2   1  0.27693050797066D-14  0.00000000000000D+00
   3   1   3   1  0.16275641858599D+02  0.00000000000000D+00
   3   1   1   2 -0.14424847508232D-14 -0.12938362171045D-16
   3   1   2   2  0.27339955855098D-15 -0.36954480165998D-16
   3   1   3   2 -0.27558614784266D+01 -0.46713805504180D-16
   3   1   1   3 -0.80991575695704D-16 -0.79549530368939D-16
   3   1   2   3  0.85601051611209D-15  0.18597737325246D-16
   3   1   3   3 -0.81253364033667D+01 -0.14090369963009D-14
   3   1   1   4  0.68974083236703D-14  0.56046970488443D-16
   3   1   2   4 -0.38987151543550D-14  0.13528047723067D-15
   3   1   3   4 -0.52606235965781D+01  0.31344376719002D-14
   3   1   1   6 -0.11111521425189D-10  0.00000000000000D+00
   3   1   2   6 -0.89103724398971D-11  0.00000000000000D+00
   3   1   3   6 -0.41263153781541D+01  0.00000000000000D+00
   3   1   1   7  0.79291324028165D+00  0.00000000000000D+00
   3   1   2   7  0.79291331957607D+00  0.00000000000000D+00
   3   1   3   7 -0.20544952100506D+01  0.00000000000000D+00
   3   1   1   8 -0.37116994605445D-10  0.00000000000000D+00
   3   1   2   8 -0.25925490538536D-09  0.00000000000000D+00
   3   1   3   8  0.43514717150575D-07  0.00000000000000D+00
   1   2   1   1  0.59985902047370D-01 -0.67215131482781D-18
   1   2   2   1 -0.29992951023685D-01  0.89989494494252D-16
   1   2   3   1 -0.14424847508238D-14  0.12938362171045D-16
   1   2   1   2  0.59174333969989D+01  0.00000000000000D+00
   1   2   2   2 -0.29587166984994D+01  0.00000000000000D+00
   1   2   3   2  0.76820678067098D-14  0.00000000000000D+00
   1   2   1   3 -0.55386210943039D+01 -0.93265816504448D-16
   1   2   2   3  0.27693105471520D+01 -0.41620761021985D-16
   1   2   3   3 -0.39128288610482D-14  0.21907948445455D-16
   1   2   1   4 -0.29989222011152D+00  0.16564893238047D-15
   1   2   2   4  0.14994611005577D+00  0.32748260880202D-16
   1   2   3   4 -0.23267541948380D-14 -0.65514227366612D-16
   1   2   1   6 -0.12308317025491D+02  0.00000000000000D+00
   1   2   2   6  0.27758073617434D-11  0.00000000000000D+00
   1   2   3   6 -0.16574120548229D-11  0.00000000000000D+00
   1   2   1   7  0.83780918467629D+00  0.00000000000000D+00
   1   2   2   7 -0.83780925180112D+00  0.00000000000000D+00
   1   2   3   7  0.90082037928078D-11  0.00000000000000D+00
   1   2   1   8  0.39920451767730D+00  0.00000000000000D+00
   1   2   2   8  0.69142071936844D+00  0.00000000000000D+00
   1   2   3   8 -0.48370057549175D+00  0.00000000000000D+00
   2   2   1   1 -0.29992951023685D-01  0.89989494494252D-16
   2   2   2   1  0.59985902047373D-01  0.11774114411337D-15
   2   2   3   1  0.27339955854667D-15  0.36954480165998D-16
   2   2   1   2 -0.29587166984994D+01  0.00000000000000D+00
   2   2   2   2  0.59174333969989D+01  0.00000000000000D+00
   2   2   3   2 -0.11737454138683D-13  0.00000000000000D+00
   2   2   1   3  0.27693105471520D+01 -0.41620761021985D-16
   2   2   2   3 -0.55386210943039D+01 -0.24699800073946D-15
   2   2   3   3  0.11434970392125D-13 -0.31176184017001D-16
   2   2   1   4  0.14994611005577D+00  0.32748260880202D-16
   2   2   2   4 -0.29989222011152D+00 -0.28496584423315D-15
   2   2   3   4  0.29084188003496D-16 -0.11823456401533D-15
   2   2   1   6  0.35571504829431D-11  0.00000000000000D+00
   2   2   2   6 -0.12308317025490D+02  0.00000000000000D+00
   2   2   3   6  0.38034929671875D-11  0.00000000000000D+00
   2   2   1   7 -0.83780918466603D+00  0.00000000000000D+00
   2   2   2   7  0.83780925179539D+00  0.00000000000000D+00
   2   2   3   7 -0.28226745603310D-13  0.00000000000000D+00
   2   2   1   8  0.39920451768388D+00  0.00000000000000D+00
   2   2   2   8 -0.69142071936678D+00  0.00000000000000D+00
   2   2   3   8 -0.48370056108543D+00  0.00000000000000D+00
   3   2   1   1 -0.14424847508245D-14  0.12938362171045D-16
   3   2   2   1  0.27339955855078D-15  0.36954480165998D-16
   3   2   3   1 -0.27558614784266D+01  0.46713805504180D-16
   3   2   1   2  0.76820678067090D-14  0.00000000000000D+00
   3   2   2   2 -0.11737454138680D-13  0.00000000000000D+00
   3   2   3   2  0.16275641858599D+02  0.00000000000000D+00
   3   2   1   3 -0.39128288610489D-14  0.21907948445455D-16
   3   2   2   3  0.11434970392137D-13 -0.31176184017001D-16
   3   2   3   3 -0.52606235965781D+01 -0.16499022741502D-14
   3   2   1   4 -0.23267541949068D-14 -0.65514227366612D-16
   3   2   2   4  0.29084188072522D-16 -0.11823456401533D-15
   3   2   3   4 -0.81253364033667D+01 -0.12093276863709D-14
   3   2   1   6 -0.63654151394310D-11  0.00000000000000D+00
   3   2   2   6  0.14516859938129D-12  0.00000000000000D+00
   3   2   3   6 -0.41263153781540D+01  0.00000000000000D+00
   3   2   1   7  0.79291324028162D+00  0.00000000000000D+00
   3   2   2   7  0.79291331957616D+00  0.00000000000000D+00
   3   2   3   7 -0.20544952100506D+01  0.00000000000000D+00
   3   2   1   8 -0.32554017711662D-10  0.00000000000000D+00
   3   2   2   8  0.26771838725341D-09  0.00000000000000D+00
   3   2   3   8  0.43515215560479D-07  0.00000000000000D+00
   1   3   1   1 -0.29989175935249D+00 -0.23637968990818D-16
   1   3   2   1  0.14994587967625D+00  0.10846252635506D-15
   1   3   3   1 -0.80991575715684D-16  0.79549530368939D-16
   1   3   1   2 -0.55386212183050D+01  0.93265816504448D-16
   1   3   2   2  0.27693106091525D+01  0.41620761021985D-16
   1   3   3   2 -0.39128288610461D-14 -0.21907948445455D-16
   1   3   1   3  0.50136893653457D+01  0.00000000000000D+00
   1   3   2   3 -0.25068446826729D+01  0.00000000000000D+00
   1   3   3   3  0.12544682967825D-15  0.00000000000000D+00
   1   3   1   4  0.13467706563564D+00 -0.16082841094528D-15
   1   3   2   4 -0.67338532817814D-01 -0.12406702747353D-15
   1   3   3   4  0.38683736070838D-14  0.13035704197145D-15
   1   3   1   6 -0.73533228890672D+02  0.00000000000000D+00
   1   3   2   6  0.91184559902757D-11  0.00000000000000D+00
   1   3   3   6 -0.97566494813850D-11  0.00000000000000D+00
   1   3   1   7 -0.91390645494728D+00  0.00000000000000D+00
   1   3   2   7  0.91390659842357D+00  0.00000000000000D+00
   1   3   3   7  0.48975007363017D-12  0.00000000000000D+00
   1   3   1   8 -0.38399893403977D+00  0.00000000000000D+00
   1   3   2   8 -0.66508376347657D+00  0.00000000000000D+00
   1   3   3   8  0.52762810698102D+00  0.00000000000000D+00
   2   3   1   1  0.14994587967625D+00  0.10846252635506D-15
   2   3   2   1 -0.29989175935249D+00  0.73559955147710D-17
   2   3   3   1  0.85601051608311D-15 -0.18597737325246D-16
   2   3   1   2  0.27693106091525D+01  0.41620761021985D-16
   2   3   2   2 -0.55386212183050D+01  0.24699800073946D-15
   2   3   3   2  0.11434970392134D-13  0.31176184017001D-16
   2   3   1   3 -0.25068446826729D+01  0.00000000000000D+00
   2   3   2   3  0.50136893653457D+01  0.00000000000000D+00
   2   3   3   3 -0.96014176901950D-14  0.00000000000000D+00
   2   3   1   4 -0.67338532817814D-01 -0.12406702747353D-15
   2   3   2   4  0.13467706563563D+00 -0.16891930867778D-15
   2   3   3   4 -0.26895632180056D-14 -0.37011810220099D-16
   2   3   1   6  0.24141037028827D-10  0.00000000000000D+00
   2   3   2   6 -0.73533228890648D+02  0.00000000000000D+00
   2   3   3   6  0.16945774803947D-10  0.00000000000000D+00
   2   3   1   7  0.91390645494673D+00  0.00000000000000D+00
   2   3   2   7 -0.91390659842264D+00  0.00000000000000D+00
   2   3   3   7 -0.99419275703574D-12  0.00000000000000D+00
   2   3   1   8 -0.38399893400547D+00  0.00000000000000D+00
   2   3   2   8  0.66508376347632D+00  0.00000000000000D+00
   2   3   3   8  0.52762809408129D+00  0.00000000000000D+00
   3   3   1   1 -0.80991575715626D-16  0.79549530368939D-16
   3   3   2   1  0.85601051609155D-15 -0.18597737325246D-16
   3   3   3   1 -0.81255567579234D+01  0.14090369963009D-14
   3   3   1   2 -0.39128288610468D-14 -0.21907948445455D-16
   3   3   2   2  0.11434970392125D-13  0.31176184017001D-16
   3   3   3   2 -0.52606235965781D+01  0.16499022741502D-14
   3   3   1   3  0.12544682965270D-15  0.00000000000000D+00
   3   3   2   3 -0.96014176902819D-14  0.00000000000000D+00
   3   3   3   3  0.14950409345999D+02  0.00000000000000D+00
   3   3   1   4  0.38683736071039D-14  0.13035704197145D-15
   3   3   2   4 -0.26895632179827D-14 -0.37011810220099D-16
   3   3   3   4 -0.17705269393394D+01  0.18551390730728D-16
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