
 **** 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  0.59174333925917D+01  0.00000000000000D+00
   2   1   1   1 -0.29587166962958D+01  0.00000000000000D+00
   3   1   1   1  0.93597371821634D-14  0.00000000000000D+00
   1   2   1   1  0.59985902841985D-01 -0.14471441744035D-15
   2   2   1   1 -0.29992951420993D-01 -0.23086323474684D-17
   3   2   1   1 -0.20622889886348D-15 -0.44105143121576D-16
   1   3   1   1 -0.29989175969694D+00  0.22642872543794D-15
   2   3   1   1  0.14994587984847D+00 -0.32642426097158D-16
   3   3   1   1 -0.20030614191875D-14  0.63899067818929D-16
   1   4   1   1 -0.55386212129221D+01  0.11600821474722D-15
   2   4   1   1  0.27693106064610D+01 -0.21657261453236D-15
   3   4   1   1 -0.71504468641122D-14  0.57039289371050D-16
   1   6   1   1 -0.12307877481516D+02  0.00000000000000D+00
   2   6   1   1 -0.10862061250450D-10  0.00000000000000D+00
   3   6   1   1 -0.96218519263224D-12  0.00000000000000D+00
   1   1   2   1 -0.29587166962958D+01  0.00000000000000D+00
   2   1   2   1  0.59174333925917D+01  0.00000000000000D+00
   3   1   2   1 -0.54855510830610D-14  0.00000000000000D+00
   1   2   2   1 -0.29992951420993D-01 -0.23086323474684D-17
   2   2   2   1  0.59985902841987D-01 -0.37988881238075D-16
   3   2   2   1 -0.22312958490528D-15  0.65961475572312D-18
   1   3   2   1  0.14994587984847D+00 -0.32642426097158D-16
   2   3   2   1 -0.29989175969694D+00  0.13320776932511D-16
   3   3   2   1  0.14888064465208D-14 -0.11062558411515D-15
   1   4   2   1  0.27693106064610D+01 -0.21657261453236D-15
   2   4   2   1 -0.55386212129220D+01  0.49977527227995D-16
   3   4   2   1  0.42198742214582D-14  0.58381784011694D-16
   1   6   2   1  0.12259446897871D-10  0.00000000000000D+00
   2   6   2   1 -0.12307877481469D+02  0.00000000000000D+00
   3   6   2   1  0.11147386638468D-11  0.00000000000000D+00
   1   1   3   1  0.93597371821661D-14  0.00000000000000D+00
   2   1   3   1 -0.54855510830653D-14  0.00000000000000D+00
   3   1   3   1  0.16275641857993D+02  0.00000000000000D+00
   1   2   3   1 -0.20622889886773D-15 -0.44105143121576D-16
   2   2   3   1 -0.22312958491535D-15  0.65961475572312D-18
   3   2   3   1 -0.27558614784125D+01 -0.18039181078785D-16
   1   3   3   1 -0.20030614191899D-14  0.63899067818929D-16
   2   3   3   1  0.14888064465165D-14 -0.11062558411515D-15
   3   3   3   1 -0.81255567577796D+01  0.10461035583600D-14
   1   4   3   1 -0.71504468641113D-14  0.57039289371050D-16
   2   4   3   1  0.42198742214622D-14  0.58381784011694D-16
   3   4   3   1 -0.52606235965715D+01 -0.94624161973938D-15
   1   6   3   1 -0.10265552297106D-10  0.00000000000000D+00
   2   6   3   1 -0.67214914190039D-11  0.00000000000000D+00
   3   6   3   1 -0.41264294216517D+01  0.00000000000000D+00
   1   1   1   2  0.59985902841985D-01  0.14471441744035D-15
   2   1   1   2 -0.29992951420993D-01  0.23086323474684D-17
   3   1   1   2 -0.20622889886809D-15  0.44105143121576D-16
   1   2   1   2  0.59174333925917D+01  0.00000000000000D+00
   2   2   1   2 -0.29587166962958D+01  0.00000000000000D+00
   3   2   1   2 -0.22495956136012D-14  0.00000000000000D+00
   1   3   1   2 -0.55386212129220D+01  0.27397212860225D-16
   2   3   1   2  0.27693106064610D+01 -0.82456645215389D-16
   3   3   1   2  0.48382211611328D-14 -0.33963443670097D-16
   1   4   1   2 -0.29989175969694D+00 -0.35190565463922D-15
   2   4   1   2  0.14994587984847D+00  0.12084723923788D-15
   3   4   1   2 -0.23823966486745D-14  0.33670878894635D-16
   1   6   1   2 -0.12307877481490D+02  0.00000000000000D+00
   2   6   1   2  0.21852519793697D-11  0.00000000000000D+00
   3   6   1   2 -0.16882675812901D-11  0.00000000000000D+00
   1   1   2   2 -0.29992951420993D-01  0.23086323474684D-17
   2   1   2   2  0.59985902841987D-01  0.37988881238075D-16
   3   1   2   2 -0.22312958490675D-15 -0.65961475572312D-18
   1   2   2   2 -0.29587166962958D+01  0.00000000000000D+00
   2   2   2   2  0.59174333925917D+01  0.00000000000000D+00
   3   2   2   2  0.18447483863393D-14  0.00000000000000D+00
   1   3   2   2  0.27693106064610D+01 -0.82456645215389D-16
   2   3   2   2 -0.55386212129221D+01  0.76189416996008D-16
   3   3   2   2 -0.30134569107019D-14 -0.28699359110930D-16
   1   4   2   2  0.14994587984847D+00  0.12084723923788D-15
   2   4   2   2 -0.29989175969694D+00 -0.15230308696451D-15
   3   4   2   2  0.13918381092869D-14 -0.16546480585369D-16
   1   6   2   2  0.33274777305298D-11  0.00000000000000D+00
   2   6   2   2 -0.12307877481489D+02  0.00000000000000D+00
   3   6   2   2  0.37977037805323D-11  0.00000000000000D+00
   1   1   3   2 -0.20622889886312D-15  0.44105143121576D-16
   2   1   3   2 -0.22312958490564D-15 -0.65961475572312D-18
   3   1   3   2 -0.27558614784125D+01  0.18039181078785D-16
   1   2   3   2 -0.22495956136020D-14  0.00000000000000D+00
   2   2   3   2  0.18447483863317D-14  0.00000000000000D+00
   3   2   3   2  0.16275641857993D+02  0.00000000000000D+00
   1   3   3   2  0.48382211611314D-14 -0.33963443670097D-16
   2   3   3   2 -0.30134569107048D-14 -0.28699359110930D-16
   3   3   3   2 -0.52606235965714D+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 -0.81255567577796D+01  0.37571685313030D-15
   1   6   3   2 -0.69058231355612D-11  0.00000000000000D+00
   2   6   3   2 -0.14129392100770D-11  0.00000000000000D+00
   3   6   3   2 -0.41264294216516D+01  0.00000000000000D+00
   1   1   1   3 -0.29989221948227D+00 -0.22642872543794D-15
   2   1   1   3  0.14994610974114D+00  0.32642426097158D-16
   3   1   1   3 -0.20030614191886D-14 -0.63899067818929D-16
   1   2   1   3 -0.55386210904823D+01 -0.27397212860225D-16
   2   2   1   3  0.27693105452411D+01  0.82456645215389D-16
   3   2   1   3  0.48382211611319D-14  0.33963443670097D-16
   1   3   1   3  0.50136893693567D+01  0.00000000000000D+00
   2   3   1   3 -0.25068446846783D+01  0.00000000000000D+00
   3   3   1   3 -0.33790299259153D-14  0.00000000000000D+00
   1   4   1   3  0.13467706511724D+00 -0.44233713395519D-15
   2   4   1   3 -0.67338532558619D-01 -0.17885268436494D-15
   3   4   1   3  0.54387018397292D-15  0.12372925722235D-15
   1   6   1   3 -0.73533665470802D+02  0.00000000000000D+00
   2   6   1   3  0.88872798009731D-11  0.00000000000000D+00
   3   6   1   3 -0.96994755977020D-11  0.00000000000000D+00
   1   1   2   3  0.14994610974114D+00  0.32642426097158D-16
   2   1   2   3 -0.29989221948227D+00 -0.13320776932511D-16
   3   1   2   3  0.14888064465141D-14  0.11062558411515D-15
   1   2   2   3  0.27693105452411D+01  0.82456645215389D-16
   2   2   2   3 -0.55386210904823D+01 -0.76189416996008D-16
   3   2   2   3 -0.30134569107053D-14  0.28699359110930D-16
   1   3   2   3 -0.25068446846783D+01  0.00000000000000D+00
   2   3   2   3  0.50136893693567D+01  0.00000000000000D+00
   3   3   2   3  0.11036207785568D-14  0.00000000000000D+00
   1   4   2   3 -0.67338532558619D-01 -0.17885268436494D-15
   2   4   2   3  0.13467706511724D+00 -0.98045493668204D-16
   3   4   2   3  0.42102968564915D-15 -0.10440724836257D-15
   1   6   2   3  0.24034554419528D-10  0.00000000000000D+00
   2   6   2   3 -0.73533665470780D+02  0.00000000000000D+00
   3   6   2   3  0.16962930337792D-10  0.00000000000000D+00
   1   1   3   3 -0.20030614191900D-14 -0.63899067818929D-16
   2   1   3   3  0.14888064465163D-14  0.11062558411515D-15
   3   1   3   3 -0.81253364032428D+01 -0.10461035583600D-14
   1   2   3   3  0.48382211611318D-14  0.33963443670097D-16
   2   2   3   3 -0.30134569107102D-14  0.28699359110930D-16
   3   2   3   3 -0.52606235965714D+01 -0.96198543950244D-15
   1   3   3   3 -0.33790299259116D-14  0.00000000000000D+00
   2   3   3   3  0.11036207785493D-14  0.00000000000000D+00
   3   3   3   3  0.14950409345550D+02  0.00000000000000D+00
   1   4   3   3  0.54387018395281D-15  0.12372925722235D-15
   2   4   3   3  0.42102968566066D-15 -0.10440724836257D-15
   3   4   3   3 -0.17705269392461D+01  0.12874315072357D-15
   1   6   3   3 -0.62129953959348D-11  0.00000000000000D+00
   2   6   3   3 -0.22570972868566D-11  0.00000000000000D+00
   3   6   3   3 -0.41982668330620D+02  0.00000000000000D+00
   1   1   1   4 -0.55386210904823D+01 -0.11600821474722D-15
   2   1   1   4  0.27693105452411D+01  0.21657261453236D-15
   3   1   1   4 -0.71504468641107D-14 -0.57039289371050D-16
   1   2   1   4 -0.29989221948227D+00  0.35190565463922D-15
   2   2   1   4  0.14994610974114D+00 -0.12084723923788D-15
   3   2   1   4 -0.23823966486660D-14 -0.33670878894635D-16
   1   3   1   4  0.13467706511724D+00  0.44233713395519D-15
   2   3   1   4 -0.67338532558619D-01  0.17885268436494D-15
   3   3   1   4  0.54387018395568D-15 -0.12372925722235D-15
   1   4   1   4  0.50136893693567D+01  0.00000000000000D+00
   2   4   1   4 -0.25068446846783D+01  0.00000000000000D+00
   3   4   1   4  0.89889733288090D-14  0.00000000000000D+00
   1   6   1   4 -0.73533665470822D+02  0.00000000000000D+00
   2   6   1   4 -0.17106649430332D-10  0.00000000000000D+00
   3   6   1   4 -0.37645121395147D-11  0.00000000000000D+00
   1   1   2   4  0.27693105452411D+01  0.21657261453236D-15
   2   1   2   4 -0.55386210904823D+01 -0.49977527227995D-16
   3   1   2   4  0.42198742214665D-14 -0.58381784011694D-16
   1   2   2   4  0.14994610974114D+00 -0.12084723923788D-15
   2   2   2   4 -0.29989221948227D+00  0.15230308696451D-15
   3   2   2   4  0.13918381092865D-14  0.16546480585369D-16
   1   3   2   4 -0.67338532558619D-01  0.17885268436494D-15
   2   3   2   4  0.13467706511724D+00  0.98045493668204D-16
   3   3   2   4  0.42102968566064D-15  0.10440724836257D-15
   1   4   2   4 -0.25068446846783D+01  0.00000000000000D+00
   2   4   2   4  0.50136893693567D+01  0.00000000000000D+00
   3   4   2   4 -0.60327420163883D-14  0.00000000000000D+00
   1   6   2   4  0.26726260099463D-10  0.00000000000000D+00
   2   6   2   4 -0.73533665470740D+02  0.00000000000000D+00
   3   6   2   4  0.10303611666104D-10  0.00000000000000D+00
   1   1   3   4 -0.71504468641132D-14 -0.57039289371050D-16
   2   1   3   4  0.42198742214589D-14 -0.58381784011694D-16
   3   1   3   4 -0.52606235965715D+01  0.94624161973938D-15
   1   2   3   4 -0.23823966486661D-14 -0.33670878894635D-16
   2   2   3   4  0.13918381092863D-14  0.16546480585369D-16
   3   2   3   4 -0.81253364032428D+01 -0.37571685313030D-15
   1   3   3   4  0.54387018397005D-15 -0.12372925722235D-15
   2   3   3   4  0.42102968565202D-15  0.10440724836257D-15
   3   3   3   4 -0.17705269392461D+01 -0.12874315072357D-15
   1   4   3   4  0.89889733288093D-14  0.00000000000000D+00
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