
 **** 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  0.59174333951054D+01  0.00000000000000D+00
   1   1   2   1 -0.29587166975527D+01  0.00000000000000D+00
   1   1   3   1 -0.53739319971311D-14  0.00000000000000D+00
   1   1   1   2  0.59985902300118D-01  0.67215131482781D-18
   1   1   2   2 -0.29992951150060D-01 -0.89989494494252D-16
   1   1   3   2 -0.14424847508251D-14 -0.12938362171045D-16
   1   1   1   3 -0.29989222030774D+00  0.23637968990818D-16
   1   1   2   3  0.14994611015387D+00 -0.10846252635506D-15
   1   1   3   3 -0.80991575715684D-16 -0.79549530368939D-16
   1   1   1   4 -0.55386210915221D+01  0.47389987114823D-15
   1   1   2   4  0.27693105457611D+01 -0.31119233943909D-15
   1   1   3   4  0.68974083236718D-14  0.56046970488443D-16
   1   1   1   6 -0.12308317025697D+02  0.00000000000000D+00
   1   1   2   6 -0.98089314448657D-11  0.00000000000000D+00
   1   1   3   6 -0.97570736212749D-12  0.00000000000000D+00
   1   1   1   7 -0.83780918465911D+00  0.00000000000000D+00
   1   1   2   7  0.83780925179181D+00  0.00000000000000D+00
   1   1   3   7  0.56316252804990D-11  0.00000000000000D+00
   1   1   1   8  0.39920451768535D+00  0.00000000000000D+00
   1   1   2   8  0.69142071936972D+00  0.00000000000000D+00
   1   1   3   8  0.48370057547063D+00  0.00000000000000D+00
   2   1   1   1 -0.29587166975527D+01  0.00000000000000D+00
   2   1   2   1  0.59174333951054D+01  0.00000000000000D+00
   2   1   3   1  0.27693050797106D-14  0.00000000000000D+00
   2   1   1   2 -0.29992951150060D-01 -0.89989494494252D-16
   2   1   2   2  0.59985902300122D-01 -0.11774114411337D-15
   2   1   3   2  0.27339955854964D-15 -0.36954480165998D-16
   2   1   1   3  0.14994611015387D+00 -0.10846252635506D-15
   2   1   2   3 -0.29989222030774D+00 -0.73559955147710D-17
   2   1   3   3  0.85601051608311D-15  0.18597737325246D-16
   2   1   1   4  0.27693105457611D+01 -0.31119233943909D-15
   2   1   2   4 -0.55386210915222D+01 -0.19249760488091D-15
   2   1   3   4 -0.38987151543467D-14  0.13528047723067D-15
   2   1   1   6  0.12925690718856D-10  0.00000000000000D+00
   2   1   2   6 -0.12308317025648D+02  0.00000000000000D+00
   2   1   3   6  0.11532042681894D-11  0.00000000000000D+00
   2   1   1   7  0.83780918467431D+00  0.00000000000000D+00
   2   1   2   7 -0.83780925179763D+00  0.00000000000000D+00
   2   1   3   7  0.10508733697536D-10  0.00000000000000D+00
   2   1   1   8  0.39920451767327D+00  0.00000000000000D+00
   2   1   2   8 -0.69142071936829D+00  0.00000000000000D+00
   2   1   3   8  0.48370056109603D+00  0.00000000000000D+00
   3   1   1   1 -0.53739319971210D-14  0.00000000000000D+00
   3   1   2   1  0.27693050797099D-14  0.00000000000000D+00
   3   1   3   1  0.16275641858211D+02  0.00000000000000D+00
   3   1   1   2 -0.14424847508247D-14 -0.12938362171045D-16
   3   1   2   2  0.27339955854933D-15 -0.36954480165998D-16
   3   1   3   2 -0.27558614784182D+01 -0.46713805504180D-16
   3   1   1   3 -0.80991575709553D-16 -0.79549530368939D-16
   3   1   2   3  0.85601051607088D-15  0.18597737325246D-16
   3   1   3   3 -0.81253364033155D+01 -0.14090369963009D-14
   3   1   1   4  0.68974083236889D-14  0.56046970488443D-16
   3   1   2   4 -0.38987151543624D-14  0.13528047723067D-15
   3   1   3   4 -0.52606235966169D+01  0.31344376719002D-14
   3   1   1   6 -0.11097320978815D-10  0.00000000000000D+00
   3   1   2   6 -0.78618674070767D-11  0.00000000000000D+00
   3   1   3   6 -0.41263153782339D+01  0.00000000000000D+00
   3   1   1   7  0.79291324027914D+00  0.00000000000000D+00
   3   1   2   7  0.79291331957321D+00  0.00000000000000D+00
   3   1   3   7 -0.20544952100163D+01  0.00000000000000D+00
   3   1   1   8 -0.37102222591559D-10  0.00000000000000D+00
   3   1   2   8 -0.25564769592470D-09  0.00000000000000D+00
   3   1   3   8  0.43514457668536D-07  0.00000000000000D+00
   1   2   1   1  0.59985902300118D-01 -0.67215131482781D-18
   1   2   2   1 -0.29992951150060D-01  0.89989494494252D-16
   1   2   3   1 -0.14424847508248D-14  0.12938362171045D-16
   1   2   1   2  0.59174333951054D+01  0.00000000000000D+00
   1   2   2   2 -0.29587166975527D+01  0.00000000000000D+00
   1   2   3   2  0.76820678067090D-14  0.00000000000000D+00
   1   2   1   3 -0.55386210915222D+01 -0.93265816504448D-16
   1   2   2   3  0.27693105457611D+01 -0.41620761021985D-16
   1   2   3   3 -0.39128288610493D-14  0.21907948445455D-16
   1   2   1   4 -0.29989222030774D+00  0.16564893238047D-15
   1   2   2   4  0.14994611015387D+00  0.32748260880202D-16
   1   2   3   4 -0.23267541948376D-14 -0.65514227366612D-16
   1   2   1   6 -0.12308317025669D+02  0.00000000000000D+00
   1   2   2   6  0.33504171659260D-11  0.00000000000000D+00
   1   2   3   6 -0.16606802738517D-11  0.00000000000000D+00
   1   2   1   7  0.83780918467081D+00  0.00000000000000D+00
   1   2   2   7 -0.83780925179550D+00  0.00000000000000D+00
   1   2   3   7  0.90296994450071D-11  0.00000000000000D+00
   1   2   1   8  0.39920451767606D+00  0.00000000000000D+00
   1   2   2   8  0.69142071937308D+00  0.00000000000000D+00
   1   2   3   8 -0.48370057548726D+00  0.00000000000000D+00
   2   2   1   1 -0.29992951150060D-01  0.89989494494252D-16
   2   2   2   1  0.59985902300122D-01  0.11774114411337D-15
   2   2   3   1  0.27339955854987D-15  0.36954480165998D-16
   2   2   1   2 -0.29587166975527D+01  0.00000000000000D+00
   2   2   2   2  0.59174333951054D+01  0.00000000000000D+00
   2   2   3   2 -0.11737454138684D-13  0.00000000000000D+00
   2   2   1   3  0.27693105457611D+01 -0.41620761021985D-16
   2   2   2   3 -0.55386210915222D+01 -0.24699800073946D-15
   2   2   3   3  0.11434970392137D-13 -0.31176184017001D-16
   2   2   1   4  0.14994611015387D+00  0.32748260880202D-16
   2   2   2   4 -0.29989222030774D+00 -0.28496584423315D-15
   2   2   3   4  0.29084188003647D-16 -0.11823456401533D-15
   2   2   1   6  0.35528533240403D-11  0.00000000000000D+00
   2   2   2   6 -0.12308317025669D+02  0.00000000000000D+00
   2   2   3   6  0.38057022810900D-11  0.00000000000000D+00
   2   2   1   7 -0.83780918466056D+00  0.00000000000000D+00
   2   2   2   7  0.83780925178977D+00  0.00000000000000D+00
   2   2   3   7 -0.42118340467417D-13  0.00000000000000D+00
   2   2   1   8  0.39920451768260D+00  0.00000000000000D+00
   2   2   2   8 -0.69142071937142D+00  0.00000000000000D+00
   2   2   3   8 -0.48370056108121D+00  0.00000000000000D+00
   3   2   1   1 -0.14424847508250D-14  0.12938362171045D-16
   3   2   2   1  0.27339955854955D-15  0.36954480165998D-16
   3   2   3   1 -0.27558614784182D+01  0.46713805504180D-16
   3   2   1   2  0.76820678066918D-14  0.00000000000000D+00
   3   2   2   2 -0.11737454138684D-13  0.00000000000000D+00
   3   2   3   2  0.16275641858211D+02  0.00000000000000D+00
   3   2   1   3 -0.39128288610477D-14  0.21907948445455D-16
   3   2   2   3  0.11434970392116D-13 -0.31176184017001D-16
   3   2   3   3 -0.52606235966169D+01 -0.16499022741502D-14
   3   2   1   4 -0.23267541948379D-14 -0.65514227366612D-16
   3   2   2   4  0.29084188003744D-16 -0.11823456401533D-15
   3   2   3   4 -0.81253364033155D+01 -0.12093276863709D-14
   3   2   1   6 -0.63714554465744D-11  0.00000000000000D+00
   3   2   2   6 -0.89131479977116D-12  0.00000000000000D+00
   3   2   3   6 -0.41263153782337D+01  0.00000000000000D+00
   3   2   1   7  0.79291324027913D+00  0.00000000000000D+00
   3   2   2   7  0.79291331957331D+00  0.00000000000000D+00
   3   2   3   7 -0.20544952100161D+01  0.00000000000000D+00
   3   2   1   8 -0.32566862588689D-10  0.00000000000000D+00
   3   2   2   8  0.26413909489364D-09  0.00000000000000D+00
   3   2   3   8  0.43514955569837D-07  0.00000000000000D+00
   1   3   1   1 -0.29989175403095D+00 -0.23637968990818D-16
   1   3   2   1  0.14994587701548D+00  0.10846252635506D-15
   1   3   3   1 -0.80991575715684D-16  0.79549530368939D-16
   1   3   1   2 -0.55386212145298D+01  0.93265816504448D-16
   1   3   2   2  0.27693106072649D+01  0.41620761021985D-16
   1   3   3   2 -0.39128288610461D-14 -0.21907948445455D-16
   1   3   1   3  0.50136893692314D+01  0.00000000000000D+00
   1   3   2   3 -0.25068446846157D+01  0.00000000000000D+00
   1   3   3   3  0.12544682967798D-15  0.00000000000000D+00
   1   3   1   4  0.13467706532932D+00 -0.16082841094528D-15
   1   3   2   4 -0.67338532664656D-01 -0.12406702747353D-15
   1   3   3   4  0.38683736070838D-14  0.13035704197145D-15
   1   3   1   6 -0.73533228891172D+02  0.00000000000000D+00
   1   3   2   6  0.90980556421982D-11  0.00000000000000D+00
   1   3   3   6 -0.97656132312662D-11  0.00000000000000D+00
   1   3   1   7 -0.91390645493844D+00  0.00000000000000D+00
   1   3   2   7  0.91390659841412D+00  0.00000000000000D+00
   1   3   3   7  0.49064045406116D-12  0.00000000000000D+00
   1   3   1   8 -0.38399893403460D+00  0.00000000000000D+00
   1   3   2   8 -0.66508376346873D+00  0.00000000000000D+00
   1   3   3   8  0.52762810697428D+00  0.00000000000000D+00
   2   3   1   1  0.14994587701548D+00  0.10846252635506D-15
   2   3   2   1 -0.29989175403095D+00  0.73559955147710D-17
   2   3   3   1  0.85601051608311D-15 -0.18597737325246D-16
   2   3   1   2  0.27693106072649D+01  0.41620761021985D-16
   2   3   2   2 -0.55386212145298D+01  0.24699800073946D-15
   2   3   3   2  0.11434970392115D-13  0.31176184017001D-16
   2   3   1   3 -0.25068446846157D+01  0.00000000000000D+00
   2   3   2   3  0.50136893692314D+01  0.00000000000000D+00
   2   3   3   3 -0.96014176901953D-14  0.00000000000000D+00
   2   3   1   4 -0.67338532664656D-01 -0.12406702747353D-15
   2   3   2   4  0.13467706532932D+00 -0.16891930867778D-15
   2   3   3   4 -0.26895632180038D-14 -0.37011810220099D-16
   2   3   1   6  0.24133148550289D-10  0.00000000000000D+00
   2   3   2   6 -0.73533228891150D+02  0.00000000000000D+00
   2   3   3   6  0.16959816363793D-10  0.00000000000000D+00
   2   3   1   7  0.91390645493790D+00  0.00000000000000D+00
   2   3   2   7 -0.91390659841319D+00  0.00000000000000D+00
   2   3   3   7 -0.99467043237335D-12  0.00000000000000D+00
   2   3   1   8 -0.38399893400027D+00  0.00000000000000D+00
   2   3   2   8  0.66508376346849D+00  0.00000000000000D+00
   2   3   3   8  0.52762809407408D+00  0.00000000000000D+00
   3   3   1   1 -0.80991575714993D-16  0.79549530368939D-16
   3   3   2   1  0.85601051608981D-15 -0.18597737325246D-16
   3   3   3   1 -0.81255567578802D+01  0.14090369963009D-14
   3   3   1   2 -0.39128288610454D-14 -0.21907948445455D-16
   3   3   2   2  0.11434970392137D-13  0.31176184017001D-16
   3   3   3   2 -0.52606235966169D+01  0.16499022741502D-14
   3   3   1   3  0.12544682969912D-15  0.00000000000000D+00
   3   3   2   3 -0.96014176901342D-14  0.00000000000000D+00
   3   3   3   3  0.14950409345702D+02  0.00000000000000D+00
   3   3   1   4  0.38683736071055D-14  0.13035704197145D-15
   3   3   2   4 -0.26895632180255D-14 -0.37011810220099D-16
   3   3   3   4 -0.17705269393155D+01  0.18551390730728D-16
   3   3   1   6 -0.60883572489123D-11  0.00000000000000D+00
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