
 **** 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  0.59985902047369D-01  0.67215131482781D-18
   1   1   2   2 -0.29992951023685D-01 -0.89989494494252D-16
   1   1   3   2 -0.14424847508251D-14 -0.12938362171045D-16
   1   1   1   3 -0.29989222011152D+00  0.23637968990818D-16
   1   1   2   3  0.14994611005576D+00 -0.10846252635506D-15
   1   1   3   3 -0.80991575715819D-16 -0.79549530368939D-16
   1   1   1   4 -0.55386210943039D+01  0.47389987114823D-15
   1   1   2   4  0.27693105471520D+01 -0.31119233943909D-15
   1   1   3   4  0.68974083236718D-14  0.56046970488443D-16
   1   1   1   6 -0.12308317025518D+02  0.00000000000000D+00
   1   1   2   6 -0.10381306925211D-10  0.00000000000000D+00
   1   1   3   6 -0.97502735052490D-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  0.56648072937832D-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  0.59985902047372D-01 -0.11774114411337D-15
   2   1   3   2  0.27339955854895D-15 -0.36954480165998D-16
   2   1   1   3  0.14994611005576D+00 -0.10846252635506D-15
   2   1   2   3 -0.29989222011152D+00 -0.73559955147710D-17
   2   1   3   3  0.85601051608291D-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 -0.38987151543436D-14  0.13528047723067D-15
   2   1   1   6  0.12922736014956D-10  0.00000000000000D+00
   2   1   2   6 -0.12308317025469D+02  0.00000000000000D+00
   2   1   3   6  0.11511087222305D-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  0.10495955697007D-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 -0.53739319971281D-14  0.00000000000000D+00
   3   1   2   1  0.27693050797153D-14  0.00000000000000D+00
   3   1   3   1  0.16275641858599D+02  0.00000000000000D+00
   3   1   1   2 -0.14424847508247D-14 -0.12938362171045D-16
   3   1   2   2  0.27339955855188D-15 -0.36954480165998D-16
   3   1   3   2 -0.27558614784266D+01 -0.46713805504180D-16
   3   1   1   3 -0.80991575696455D-16 -0.79549530368939D-16
   3   1   2   3  0.85601051614811D-15  0.18597737325246D-16
   3   1   3   3 -0.81253364033667D+01 -0.14090369963009D-14
   3   1   1   4  0.68974083236602D-14  0.56046970488443D-16
   3   1   2   4 -0.38987151543348D-14  0.13528047723067D-15
   3   1   3   4 -0.52606235965782D+01  0.31344376719002D-14
   3   1   1   6 -0.11111511016848D-10  0.00000000000000D+00
   3   1   2   6 -0.89103967260140D-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  0.79291331957606D+00  0.00000000000000D+00
   3   1   3   7 -0.20544952100506D+01  0.00000000000000D+00
   3   1   1   8 -0.37118207969604D-10  0.00000000000000D+00
   3   1   2   8 -0.25925499032383D-09  0.00000000000000D+00
   3   1   3   8  0.43514715376305D-07  0.00000000000000D+00
   1   2   1   1  0.59985902047369D-01 -0.67215131482781D-18
   1   2   2   1 -0.29992951023685D-01  0.89989494494252D-16
   1   2   3   1 -0.14424847508250D-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  0.76820678067088D-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 -0.39128288610500D-14  0.21907948445455D-16
   1   2   1   4 -0.29989222011152D+00  0.16564893238047D-15
   1   2   2   4  0.14994611005576D+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  0.27757379728044D-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  0.90075705848940D-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  0.59985902047372D-01  0.11774114411337D-15
   2   2   3   1  0.27339955854758D-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  0.11434970392128D-13 -0.31176184017001D-16
   2   2   1   4  0.14994611005576D+00  0.32748260880202D-16
   2   2   2   4 -0.29989222011152D+00 -0.28496584423315D-15
   2   2   3   4  0.29084188003883D-16 -0.11823456401533D-15
   2   2   1   6  0.35571642564384D-11  0.00000000000000D+00
   2   2   2   6 -0.12308317025490D+02  0.00000000000000D+00
   2   2   3   6  0.38034974475520D-11  0.00000000000000D+00
   2   2   1   7 -0.83780918466603D+00  0.00000000000000D+00
   2   2   2   7  0.83780925179540D+00  0.00000000000000D+00
   2   2   3   7 -0.27518049360518D-13  0.00000000000000D+00
   2   2   1   8  0.39920451768388D+00  0.00000000000000D+00
   2   2   2   8 -0.69142071936679D+00  0.00000000000000D+00
   2   2   3   8 -0.48370056108543D+00  0.00000000000000D+00
   3   2   1   1 -0.14424847508248D-14  0.12938362171045D-16
   3   2   2   1  0.27339955854869D-15  0.36954480165998D-16
   3   2   3   1 -0.27558614784266D+01  0.46713805504180D-16
   3   2   1   2  0.76820678067042D-14  0.00000000000000D+00
   3   2   2   2 -0.11737454138681D-13  0.00000000000000D+00
   3   2   3   2  0.16275641858599D+02  0.00000000000000D+00
   3   2   1   3 -0.39128288610482D-14  0.21907948445455D-16
   3   2   2   3  0.11434970392129D-13 -0.31176184017001D-16
   3   2   3   3 -0.52606235965782D+01 -0.16499022741502D-14
   3   2   1   4 -0.23267541948034D-14 -0.65514227366612D-16
   3   2   2   4  0.29084188038090D-16 -0.11823456401533D-15
   3   2   3   4 -0.81253364033667D+01 -0.12093276863709D-14
   3   2   1   6 -0.63653908533023D-11  0.00000000000000D+00
   3   2   2   6  0.14512696599140D-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 -0.32554533450422D-10  0.00000000000000D+00
   3   2   2   8  0.26771700015091D-09  0.00000000000000D+00
   3   2   3   8  0.43515214781173D-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  0.12544682967798D-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  0.91185115014270D-11  0.00000000000000D+00
   1   3   3   6 -0.97566212921285D-11  0.00000000000000D+00
   1   3   1   7 -0.91390645494727D+00  0.00000000000000D+00
   1   3   2   7  0.91390659842356D+00  0.00000000000000D+00
   1   3   3   7  0.49073107306302D-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  0.85601051608312D-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  0.11434970392127D-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 -0.26895632180202D-14 -0.37011810220099D-16
   2   3   1   6  0.24140841741715D-10  0.00000000000000D+00
   2   3   2   6 -0.73533228890648D+02  0.00000000000000D+00
   2   3   3   6  0.16945759032105D-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 -0.99494466321663D-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 -0.80991575716556D-16  0.79549530368939D-16
   3   3   2   1  0.85601051609334D-15 -0.18597737325246D-16
   3   3   3   1 -0.81255567579234D+01  0.14090369963009D-14
   3   3   1   2 -0.39128288610519D-14 -0.21907948445455D-16
   3   3   2   2  0.11434970392128D-13  0.31176184017001D-16
   3   3   3   2 -0.52606235965782D+01  0.16499022741502D-14
   3   3   1   3  0.12544682967064D-15  0.00000000000000D+00
   3   3   2   3 -0.96014176902143D-14  0.00000000000000D+00
   3   3   3   3  0.14950409345999D+02  0.00000000000000D+00
   3   3   1   4  0.38683736070890D-14  0.13035704197145D-15
   3   3   2   4 -0.26895632180466D-14 -0.37011810220099D-16
   3   3   3   4 -0.17705269393394D+01  0.18551390730728D-16
   3   3   1   6 -0.60751716157714D-11  0.00000000000000D+00
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