
 **** 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
           -0.11102230246252D-15  0.00000000000000D+00  0.00000000000000D+00
           -0.11102230246252D-15  0.00000000000000D+00  0.00000000000000D+00
           -0.11102230246252D-15 -0.11102230246252D-15  0.50000000000000D+00
           -0.11102230246252D-15 -0.11102230246252D-15  0.50000000000000D+00
           -0.11102230246252D-15 -0.11102230246252D-15  0.00000000000000D+00
           -0.11102230246252D-15 -0.11102230246252D-15  0.00000000000000D+00
            0.00000000000000D+00 -0.11102230246252D-15  0.50000000000000D+00
            0.00000000000000D+00 -0.11102230246252D-15  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  0.59174333996619D+01  0.00000000000000D+00
   2   1   1   1 -0.29587166998309D+01  0.00000000000000D+00
   3   1   1   1  0.93597371821694D-14  0.00000000000000D+00
   1   2   1   1  0.59985900959811D-01 -0.14471441744035D-15
   2   2   1   1 -0.29992950479905D-01 -0.23086323474684D-17
   3   2   1   1 -0.20622889886379D-15 -0.44105143121576D-16
   1   3   1   1 -0.29989176416818D+00  0.22642872543794D-15
   2   3   1   1  0.14994588208410D+00 -0.32642426097158D-16
   3   3   1   1 -0.20030614191917D-14  0.63899067818929D-16
   1   4   1   1 -0.55386212248777D+01  0.11600821474722D-15
   2   4   1   1  0.27693106124388D+01 -0.21657261453236D-15
   3   4   1   1 -0.71504468641119D-14  0.57039289371050D-16
   1   6   1   1 -0.12307877480520D+02  0.00000000000000D+00
   2   6   1   1 -0.10799167116105D-10  0.00000000000000D+00
   3   6   1   1 -0.97911609375776D-12  0.00000000000000D+00
   1   1   2   1 -0.29587166998309D+01  0.00000000000000D+00
   2   1   2   1  0.59174333996619D+01  0.00000000000000D+00
   3   1   2   1 -0.54855510830595D-14  0.00000000000000D+00
   1   2   2   1 -0.29992950479905D-01 -0.23086323474684D-17
   2   2   2   1  0.59985900959812D-01 -0.37988881238075D-16
   3   2   2   1 -0.22312958491064D-15  0.65961475572312D-18
   1   3   2   1  0.14994588208410D+00 -0.32642426097158D-16
   2   3   2   1 -0.29989176416818D+00  0.13320776932511D-16
   3   3   2   1  0.14888064465116D-14 -0.11062558411515D-15
   1   4   2   1  0.27693106124388D+01 -0.21657261453236D-15
   2   4   2   1 -0.55386212248777D+01  0.49977527227995D-16
   3   4   2   1  0.42198742214610D-14  0.58381784011694D-16
   1   6   2   1  0.12256729377096D-10  0.00000000000000D+00
   2   6   2   1 -0.12307877480473D+02  0.00000000000000D+00
   3   6   2   1  0.11326981019799D-11  0.00000000000000D+00
   1   1   3   1  0.93597371821661D-14  0.00000000000000D+00
   2   1   3   1 -0.54855510830675D-14  0.00000000000000D+00
   3   1   3   1  0.16275641858344D+02  0.00000000000000D+00
   1   2   3   1 -0.20622889886576D-15 -0.44105143121576D-16
   2   2   3   1 -0.22312958491117D-15  0.65961475572312D-18
   3   2   3   1 -0.27558614784004D+01 -0.18039181078785D-16
   1   3   3   1 -0.20030614191898D-14  0.63899067818929D-16
   2   3   3   1  0.14888064465165D-14 -0.11062558411515D-15
   3   3   3   1 -0.81255567579087D+01  0.10461035583600D-14
   1   4   3   1 -0.71504468641149D-14  0.57039289371050D-16
   2   4   3   1  0.42198742214607D-14  0.58381784011694D-16
   3   4   3   1 -0.52606235965857D+01 -0.94624161973938D-15
   1   6   3   1 -0.10331163008415D-10  0.00000000000000D+00
   2   6   3   1 -0.75531490784098D-11  0.00000000000000D+00
   3   6   3   1 -0.41264294216740D+01  0.00000000000000D+00
   1   1   1   2  0.59985900959811D-01  0.14471441744035D-15
   2   1   1   2 -0.29992950479905D-01  0.23086323474684D-17
   3   1   1   2 -0.20622889886642D-15  0.44105143121576D-16
   1   2   1   2  0.59174333996619D+01  0.00000000000000D+00
   2   2   1   2 -0.29587166998309D+01  0.00000000000000D+00
   3   2   1   2 -0.22495956135985D-14  0.00000000000000D+00
   1   3   1   2 -0.55386212248777D+01  0.27397212860225D-16
   2   3   1   2  0.27693106124389D+01 -0.82456645215389D-16
   3   3   1   2  0.48382211611292D-14 -0.33963443670097D-16
   1   4   1   2 -0.29989176416818D+00 -0.35190565463922D-15
   2   4   1   2  0.14994588208409D+00  0.12084723923788D-15
   3   4   1   2 -0.23823966486574D-14  0.33670878894635D-16
   1   6   1   2 -0.12307877480493D+02  0.00000000000000D+00
   2   6   1   2  0.23173268859367D-11  0.00000000000000D+00
   3   6   1   2 -0.16792053858516D-11  0.00000000000000D+00
   1   1   2   2 -0.29992950479905D-01  0.23086323474684D-17
   2   1   2   2  0.59985900959812D-01  0.37988881238075D-16
   3   1   2   2 -0.22312958491547D-15 -0.65961475572312D-18
   1   2   2   2 -0.29587166998309D+01  0.00000000000000D+00
   2   2   2   2  0.59174333996619D+01  0.00000000000000D+00
   3   2   2   2  0.18447483863344D-14  0.00000000000000D+00
   1   3   2   2  0.27693106124389D+01 -0.82456645215389D-16
   2   3   2   2 -0.55386212248777D+01  0.76189416996008D-16
   3   3   2   2 -0.30134569107018D-14 -0.28699359110930D-16
   1   4   2   2  0.14994588208410D+00  0.12084723923788D-15
   2   4   2   2 -0.29989176416818D+00 -0.15230308696451D-15
   3   4   2   2  0.13918381092948D-14 -0.16546480585369D-16
   1   6   2   2  0.32956846706250D-11  0.00000000000000D+00
   2   6   2   2 -0.12307877480493D+02  0.00000000000000D+00
   3   6   2   2  0.37986471607132D-11  0.00000000000000D+00
   1   1   3   2 -0.20622889886312D-15  0.44105143121576D-16
   2   1   3   2 -0.22312958491130D-15 -0.65961475572312D-18
   3   1   3   2 -0.27558614784004D+01  0.18039181078785D-16
   1   2   3   2 -0.22495956136042D-14  0.00000000000000D+00
   2   2   3   2  0.18447483863312D-14  0.00000000000000D+00
   3   2   3   2  0.16275641858344D+02  0.00000000000000D+00
   1   3   3   2  0.48382211611314D-14 -0.33963443670097D-16
   2   3   3   2 -0.30134569107082D-14 -0.28699359110930D-16
   3   3   3   2 -0.52606235965856D+01  0.96198543950244D-15
   1   4   3   2 -0.23823966486660D-14  0.33670878894635D-16
   2   4   3   2  0.13918381092865D-14 -0.16546480585369D-16
   3   4   3   2 -0.81255567579087D+01  0.37571685313030D-15
   1   6   3   2 -0.69083662401770D-11  0.00000000000000D+00
   2   6   3   2 -0.59187724166243D-12  0.00000000000000D+00
   3   6   3   2 -0.41264294216738D+01  0.00000000000000D+00
   1   1   1   3 -0.29989221989010D+00 -0.22642872543794D-15
   2   1   1   3  0.14994610994505D+00  0.32642426097158D-16
   3   1   1   3 -0.20030614191951D-14 -0.63899067818929D-16
   1   2   1   3 -0.55386210990868D+01 -0.27397212860225D-16
   2   2   1   3  0.27693105495434D+01  0.82456645215389D-16
   3   2   1   3  0.48382211611311D-14  0.33963443670097D-16
   1   3   1   3  0.50136893681844D+01  0.00000000000000D+00
   2   3   1   3 -0.25068446840922D+01  0.00000000000000D+00
   3   3   1   3 -0.33790299259142D-14  0.00000000000000D+00
   1   4   1   3  0.13467706826928D+00 -0.44233713395519D-15
   2   4   1   3 -0.67338534134638D-01 -0.17885268436494D-15
   3   4   1   3  0.54387018396373D-15  0.12372925722235D-15
   1   6   1   3 -0.73533665472130D+02  0.00000000000000D+00
   2   6   1   3  0.92038321408694D-11  0.00000000000000D+00
   3   6   1   3 -0.97439465350513D-11  0.00000000000000D+00
   1   1   2   3  0.14994610994505D+00  0.32642426097158D-16
   2   1   2   3 -0.29989221989010D+00 -0.13320776932511D-16
   3   1   2   3  0.14888064464926D-14  0.11062558411515D-15
   1   2   2   3  0.27693105495434D+01  0.82456645215389D-16
   2   2   2   3 -0.55386210990869D+01 -0.76189416996008D-16
   3   2   2   3 -0.30134569107080D-14  0.28699359110930D-16
   1   3   2   3 -0.25068446840922D+01  0.00000000000000D+00
   2   3   2   3  0.50136893681844D+01  0.00000000000000D+00
   3   3   2   3  0.11036207785199D-14  0.00000000000000D+00
   1   4   2   3 -0.67338534134638D-01 -0.17885268436494D-15
   2   4   2   3  0.13467706826928D+00 -0.98045493668204D-16
   3   4   2   3  0.42102968564199D-15 -0.10440724836257D-15
   1   6   2   3  0.24036637950575D-10  0.00000000000000D+00
   2   6   2   3 -0.73533665472107D+02  0.00000000000000D+00
   3   6   2   3  0.17034980630964D-10  0.00000000000000D+00
   1   1   3   3 -0.20030614191897D-14 -0.63899067818929D-16
   2   1   3   3  0.14888064465165D-14  0.11062558411515D-15
   3   1   3   3 -0.81253364033919D+01 -0.10461035583600D-14
   1   2   3   3  0.48382211611280D-14  0.33963443670097D-16
   2   2   3   3 -0.30134569107017D-14  0.28699359110930D-16
   3   2   3   3 -0.52606235965856D+01 -0.96198543950244D-15
   1   3   3   3 -0.33790299259116D-14  0.00000000000000D+00
   2   3   3   3  0.11036207785492D-14  0.00000000000000D+00
   3   3   3   3  0.14950409345875D+02  0.00000000000000D+00
   1   4   3   3  0.54387018398759D-15  0.12372925722235D-15
   2   4   3   3  0.42102968563389D-15 -0.10440724836257D-15
   3   4   3   3 -0.17705269393425D+01  0.12874315072357D-15
   1   6   3   3 -0.62290970992418D-11  0.00000000000000D+00
   2   6   3   3 -0.26719130380437D-11  0.00000000000000D+00
   3   6   3   3 -0.41982668330958D+02  0.00000000000000D+00
   1   1   1   4 -0.55386210990868D+01 -0.11600821474722D-15
   2   1   1   4  0.27693105495434D+01  0.21657261453236D-15
   3   1   1   4 -0.71504468641152D-14 -0.57039289371050D-16
   1   2   1   4 -0.29989221989010D+00  0.35190565463922D-15
   2   2   1   4  0.14994610994505D+00 -0.12084723923788D-15
   3   2   1   4 -0.23823966486315D-14 -0.33670878894635D-16
   1   3   1   4  0.13467706826928D+00  0.44233713395519D-15
   2   3   1   4 -0.67338534134638D-01  0.17885268436494D-15
   3   3   1   4  0.54387018398125D-15 -0.12372925722235D-15
   1   4   1   4  0.50136893681844D+01  0.00000000000000D+00
   2   4   1   4 -0.25068446840922D+01  0.00000000000000D+00
   3   4   1   4  0.89889733287747D-14  0.00000000000000D+00
   1   6   1   4 -0.73533665472151D+02  0.00000000000000D+00
   2   6   1   4 -0.16896622989648D-10  0.00000000000000D+00
   3   6   1   4 -0.37730573873573D-11  0.00000000000000D+00
   1   1   2   4  0.27693105495434D+01  0.21657261453236D-15
   2   1   2   4 -0.55386210990869D+01 -0.49977527227995D-16
   3   1   2   4  0.42198742214565D-14 -0.58381784011694D-16
   1   2   2   4  0.14994610994505D+00 -0.12084723923788D-15
   2   2   2   4 -0.29989221989010D+00  0.15230308696451D-15
   3   2   2   4  0.13918381092864D-14  0.16546480585369D-16
   1   3   2   4 -0.67338534134638D-01  0.17885268436494D-15
   2   3   2   4  0.13467706826928D+00  0.98045493668204D-16
   3   3   2   4  0.42102968563388D-15  0.10440724836257D-15
   1   4   2   4 -0.25068446840922D+01  0.00000000000000D+00
   2   4   2   4  0.50136893681844D+01  0.00000000000000D+00
   3   4   2   4 -0.60327420164574D-14  0.00000000000000D+00
   1   6   2   4  0.26758690731237D-10  0.00000000000000D+00
   2   6   2   4 -0.73533665472067D+02  0.00000000000000D+00
   3   6   2   4  0.10340723069491D-10  0.00000000000000D+00
   1   1   3   4 -0.71504468641132D-14 -0.57039289371050D-16
   2   1   3   4  0.42198742214618D-14 -0.58381784011694D-16
   3   1   3   4 -0.52606235965857D+01  0.94624161973938D-15
   1   2   3   4 -0.23823966486658D-14 -0.33670878894635D-16
   2   2   3   4  0.13918381092865D-14  0.16546480585369D-16
   3   2   3   4 -0.81253364033919D+01 -0.37571685313030D-15
   1   3   3   4  0.54387018397005D-15 -0.12372925722235D-15
   2   3   3   4  0.42102968563566D-15  0.10440724836257D-15
   3   3   3   4 -0.17705269393425D+01 -0.12874315072357D-15
   1   4   3   4  0.89889733288091D-14  0.00000000000000D+00
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