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

  Note : temporary (transfer) database

    usepaw         0
     natom         2
      nkpt         1
    nsppol         1
      nsym         1
    ntypat         2
    occopt         1
     nband         8
     acell  0.77030079150000D+01  0.77030079150000D+01  0.77030079150000D+01
       amu  0.69410000000000D+01  0.18998403200000D+02
   dilatmx  0.10000000000000D+01
      ecut  0.50000000000000D+01
    ecutsm  0.00000000000000D+00
     intxc         0
      iscf        -2
       ixc         1
       kpt  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    kptnrm  0.10000000000000D+01
     ngfft        12   12   12
    nspden         1
   nspinor         1
       occ  0.20000000000000D+01  0.20000000000000D+01  0.20000000000000D+01
            0.20000000000000D+01  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00
     rprim  0.00000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.00000000000000D+00  0.50000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.00000000000000D+00
  dfpt_sciss  0.00000000000000D+00
    spinat  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    symafm         1
    symrel         1    0    0    0    1    0    0    0    1
     tnons  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
    tolwfr  0.10000000000000D+01
   tphysel  0.00000000000000D+00
    tsmear  0.10000000000000D-01
     typat         1    2
       wtk  0.10000000000000D+01
      xred  0.00000000000000D+00  0.00000000000000D+00  0.00000000000000D+00
            0.50000000000000D+00  0.50000000000000D+00  0.50000000000000D+00
     znucl  0.30000000000000D+01  0.90000000000000D+01
      zion  0.10000000000000D+01  0.70000000000000D+01
 
  Description of the potentials (KB energies)
  vrsio8 (for pseudopotentials)=100401
  usepaw =  0
  dimekb =  1       lmnmax=  1
  Atom type=    1   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     1.2427973E+00
  Atom type=    2   pspso=  0   nekb=   1
  iln lpsang iproj  ekb(:)
     1     0     1     6.3102278E+00
 
 **** Database of total energy derivatives ****
 Number of data blocks=    1

 2nd eigenvalue derivatives   - # elements :      36
 qpt  5.00000000E-01  5.00000000E-01  0.00000000E+00 1.0
 K-point:  0.00000000E+00  0.00000000E+00  0.00000000E+00
 Band:    1
   1   1   1   1  0.10898996403980D-13  0.00000000000000D+00
   2   1   1   1  0.11239060359769D-13 -0.24415868973939D-14
   3   1   1   1  0.37175100680602D-14 -0.19566548103282D-14
   1   2   1   1  0.28169318784831D-13  0.86716783239840D-13
   2   2   1   1 -0.65723636632522D-13  0.32198176332212D-13
   3   2   1   1  0.13895503855438D-12 -0.37035109064796D-13
   1   1   2   1  0.11239060359769D-13  0.24415868973939D-14
   2   1   2   1  0.12136697677939D-13  0.00000000000000D+00
   3   1   2   1  0.42718302736199D-14 -0.11849107169802D-14
   1   2   2   1  0.96219971533750D-14  0.95732942925834D-13
   2   2   2   1 -0.74987323083314D-13  0.18479433312559D-13
   3   2   2   1  0.15158721421722D-12 -0.70620286396753D-14
   1   1   3   1  0.37175100680602D-14  0.19566548103282D-14
   2   1   3   1  0.42718302736199D-14  0.11849107169802D-14
   3   1   3   1  0.16192664442447D-14  0.00000000000000D+00
   1   2   3   1 -0.59597308285830D-14  0.34635129132629D-13
   2   2   3   1 -0.28197917138767D-13 -0.81671970071105D-15
   3   2   3   1  0.54044579638650D-13  0.12313854304757D-13
   1   1   1   2  0.28169318784831D-13 -0.86716783239840D-13
   2   1   1   2  0.96219971533750D-14 -0.95732942925834D-13
   3   1   1   2 -0.59597308285830D-14 -0.34635129132629D-13
   1   2   1   2  0.76275931362185D-12  0.00000000000000D+00
   2   2   1   2  0.86313654106281D-13  0.60614232724916D-12
   3   2   1   2  0.64474124654670D-13 -0.12013021443974D-11
   1   1   2   2 -0.65723636632522D-13 -0.32198176332212D-13
   2   1   2   2 -0.74987323083314D-13 -0.18479433312559D-13
   3   1   2   2 -0.28197917138767D-13  0.81671970071105D-15
   1   2   2   2  0.86313654106281D-13 -0.60614232724916D-12
   2   2   2   2  0.49145065956422D-12  0.00000000000000D+00
   3   2   2   2 -0.94734350316757D-12 -0.18717473675446D-12
   1   1   3   2  0.13895503855438D-12  0.37035109064796D-13
   2   1   3   2  0.15158721421722D-12  0.70620286396753D-14
   3   1   3   2  0.54044579638650D-13 -0.12313854304757D-13
   1   2   3   2  0.64474124654670D-13  0.12013021443974D-11
   2   2   3   2 -0.94734350316757D-12  0.18717473675446D-12
   3   2   3   2  0.18974317704645D-11  0.00000000000000D+00
 Band:    2
   1   1   1   1  0.26551647901619D-17  0.00000000000000D+00
   2   1   1   1  0.27137459344707D-17 -0.40532993267664D-18
   3   1   1   1  0.31306268376167D-17 -0.11201245280240D-17
   1   2   1   1 -0.38449232972373D-18  0.13308038897874D-16
   2   2   1   1 -0.16104306927832D-16  0.31820510188910D-17
   3   2   1   1  0.13481837257979D-16 -0.25747675699353D-17
   1   1   2   1  0.27137459344707D-17  0.40532993267664D-18
   2   1   2   1  0.31629598967446D-17  0.00000000000000D+00
   3   1   2   1  0.35438656332425D-17 -0.71445019936648D-18
   1   2   2   1 -0.53429250045943D-17  0.15438801840175D-16
   2   2   2   1 -0.20913927121954D-16  0.25323004212719D-17
   3   2   2   1  0.14712186522996D-16  0.11950012977690D-17
   1   1   3   1  0.31306268376167D-17  0.11201245280240D-17
   2   1   3   1  0.35438656332425D-17  0.71445019936648D-18
   3   1   3   1  0.82537454969266D-17  0.00000000000000D+00
   1   2   3   1 -0.34805959316869D-16  0.16278033704909D-16
   2   2   3   1 -0.47103435445385D-16 -0.11863994425159D-17
   3   2   3   1 -0.28011576015279D-16  0.93282579694619D-17
   1   1   1   2 -0.38449232972373D-18 -0.13308038897874D-16
   2   1   1   2 -0.53429250045943D-17 -0.15438801840175D-16
   3   1   1   2 -0.34805959316869D-16 -0.16278033704909D-16
   1   2   1   2  0.38487314925660D-15  0.00000000000000D+00
   2   2   1   2  0.28829553486367D-15  0.61740730832062D-16
   3   2   1   2  0.50029810897276D-15 -0.14858038532308D-15
   1   1   2   2 -0.16104306927832D-16 -0.31820510188910D-17
   2   1   2   2 -0.20913927121954D-16 -0.25323004212719D-17
   3   1   2   2 -0.47103435445385D-16  0.11863994425159D-17
   1   2   2   2  0.28829553486367D-15 -0.61740730832062D-16
   2   2   2   2  0.34758686556689D-15  0.00000000000000D+00
   3   2   2   2  0.32368400829426D-15 -0.23366932201134D-16
   1   1   3   2  0.13481837257979D-16  0.25747675699353D-17
   2   1   3   2  0.14712186522996D-16 -0.11950012977690D-17
   3   1   3   2 -0.28011576015279D-16 -0.93282579694619D-17
   1   2   3   2  0.50029810897276D-15  0.14858038532308D-15
   2   2   3   2  0.32368400829426D-15  0.23366932201134D-16
   3   2   3   2  0.10297125342766D-14  0.00000000000000D+00
 Band:    3
   1   1   1   1  0.33881572444658D-17  0.00000000000000D+00
   2   1   1   1  0.42671299184832D-17  0.73283929465687D-18
   3   1   1   1  0.11882418723626D-17  0.10079269336168D-18
   1   2   1   1  0.23299285874102D-16  0.43993177704097D-17
   2   2   1   1  0.22635089497390D-17 -0.12108290793514D-17
   3   2   1   1  0.13524189441688D-16 -0.43317852773142D-17
   1   1   2   1  0.42671299184832D-17 -0.73283929465687D-18
   2   1   2   1  0.97231353974623D-17  0.00000000000000D+00
   3   1   2   1  0.98883246466202D-18 -0.20485501325872D-19
   1   2   2   1  0.52337555594631D-16 -0.45579579691506D-18
   2   2   2   1  0.10154579179266D-17  0.16321344687375D-17
   3   2   2   1  0.70342069884093D-18 -0.11063609850262D-16
   1   1   3   1  0.11882418723626D-17 -0.10079269336168D-18
   2   1   3   1  0.98883246466202D-18  0.20485501325872D-19
   3   1   3   1  0.78140880107818D-18  0.00000000000000D+00
   1   2   3   1  0.89811391291915D-17  0.17640531008969D-17
   2   2   3   1  0.13463847436458D-17 -0.24746975501612D-18
   3   2   3   1  0.51318536052472D-17 -0.21736912891712D-17
   1   1   1   2  0.23299285874102D-16 -0.43993177704097D-17
   2   1   1   2  0.52337555594631D-16  0.45579579691506D-18
   3   1   1   2  0.89811391291915D-17 -0.17640531008969D-17
   1   2   1   2  0.39895291989719D-15  0.00000000000000D+00
   2   2   1   2 -0.49858767180317D-16  0.11167186027409D-17
   3   2   1   2  0.60481499150365D-16 -0.60012955107893D-16
   1   1   2   2  0.22635089497390D-17  0.12108290793514D-17
   2   1   2   2  0.10154579179266D-17 -0.16321344687375D-17
   3   1   2   2  0.13463847436458D-17  0.24746975501612D-18
   1   2   2   2 -0.49858767180317D-16 -0.11167186027409D-17
   2   2   2   2  0.64794192965712D-16  0.00000000000000D+00
   3   2   2   2 -0.57975239152973D-16  0.23131749385463D-16
   1   1   3   2  0.13524189441688D-16  0.43317852773142D-17
   2   1   3   2  0.70342069884093D-18  0.11063609850262D-16
   3   1   3   2  0.51318536052472D-17  0.21736912891712D-17
   1   2   3   2  0.60481499150365D-16  0.60012955107893D-16
   2   2   3   2 -0.57975239152973D-16 -0.23131749385463D-16
   3   2   3   2  0.20947403148491D-15  0.00000000000000D+00
 Band:    4
   1   1   1   1  0.11166619778570D-16  0.00000000000000D+00
   2   1   1   1  0.65819151451732D-17 -0.28272908951271D-18
   3   1   1   1  0.20450266438473D-17  0.27569025377787D-18
   1   2   1   1  0.11483682611716D-16  0.70526669056742D-17
   2   2   1   1  0.42469760454469D-16  0.61307955363081D-17
   3   2   1   1 -0.24302716821345D-17 -0.46343682608189D-17
   1   1   2   1  0.65819151451732D-17  0.28272908951271D-18
   2   1   2   1  0.50063584137085D-17  0.00000000000000D+00
   3   1   2   1  0.17708294247591D-17  0.20407231039847D-18
   1   2   2   1  0.44819734580842D-17  0.10889084575460D-16
   2   2   2   1  0.10815978020898D-16  0.35495596572368D-17
   3   2   2   1  0.51877820306976D-17  0.24758665642646D-17
   1   1   3   1  0.20450266438473D-17 -0.27569025377787D-18
   2   1   3   1  0.17708294247591D-17 -0.20407231039847D-18
   3   1   3   1  0.10280356447184D-17  0.00000000000000D+00
   1   2   3   1  0.21019090455155D-17  0.30739484269011D-17
   2   2   3   1  0.47551079629925D-17  0.18268422928437D-17
   3   2   3   1 -0.21184728777805D-17 -0.10970047133874D-20
   1   1   1   2  0.11483682611716D-16 -0.70526669056742D-17
   2   1   1   2  0.44819734580842D-17 -0.10889084575460D-16
   3   1   1   2  0.21019090455155D-17 -0.30739484269011D-17
   1   2   1   2  0.11185132099651D-15  0.00000000000000D+00
   2   2   1   2  0.46925917606254D-16  0.74871262354116D-16
   3   2   1   2 -0.46056588188440D-16 -0.11856089880363D-15
   1   1   2   2  0.42469760454469D-16 -0.61307955363081D-17
   2   1   2   2  0.10815978020898D-16 -0.35495596572368D-17
   3   1   2   2  0.47551079629925D-17 -0.18268422928437D-17
   1   2   2   2  0.46925917606254D-16 -0.74871262354116D-16
   2   2   2   2  0.41751340810840D-15  0.00000000000000D+00
   3   2   2   2 -0.13432241813978D-15 -0.50977443703608D-16
   1   1   3   2 -0.24302716821345D-17  0.46343682608189D-17
   2   1   3   2  0.51877820306976D-17 -0.24758665642646D-17
   3   1   3   2 -0.21184728777805D-17  0.10970047133874D-20
   1   2   3   2 -0.46056588188440D-16  0.11856089880363D-15
   2   2   3   2 -0.13432241813978D-15  0.50977443703608D-16
   3   2   3   2  0.24366854093182D-15  0.00000000000000D+00
 Band:    5
   1   1   1   1  0.26284983279244D-06  0.00000000000000D+00
   2   1   1   1  0.37952140626992D-12  0.19405841240634D-13
   3   1   1   1  0.26284945604473D-06  0.18279229988783D-13
   1   2   1   1 -0.21037561163840D-06  0.18475933444803D-13
   2   2   1   1  0.13762222709107D-11 -0.49080459906014D-13
   3   2   1   1 -0.21037700575069D-06  0.11350040721971D-13
   1   1   2   1  0.37952140626992D-12 -0.19405841240634D-13
   2   1   2   1  0.26284982696717D-06  0.00000000000000D+00
   3   1   2   1  0.26284944658621D-06 -0.20285552000163D-13
   1   2   2   1  0.13776906133112D-11  0.39370387240079D-13
   2   2   2   1 -0.21037560037629D-06  0.33220309998223D-14
   3   2   2   1 -0.21037703508749D-06  0.24733429995332D-13
   1   1   3   1  0.26284945604473D-06 -0.18279229988783D-13
   2   1   3   1  0.26284944658621D-06  0.20285552000163D-13
   3   1   3   1  0.52569892363567D-06  0.00000000000000D+00
   1   2   3   1 -0.21037703845817D-06  0.56945987722753D-13
   2   2   3   1 -0.21037702575574D-06 -0.46461370435281D-13
   3   2   3   1 -0.42075405764926D-06  0.34477695562321D-13
   1   1   1   2 -0.21037561163840D-06 -0.18475933444803D-13
   2   1   1   2  0.13776906133112D-11 -0.39370387240079D-13
   3   1   1   2 -0.21037703845817D-06 -0.56945987722753D-13
   1   2   1   2  0.16838468422386D-06  0.00000000000000D+00
   2   2   1   2  0.51164527351049D-11  0.58362701029658D-13
   3   2   1   2  0.16837961963183D-06  0.24784055266506D-13
   1   1   2   2  0.13762222709107D-11  0.49080459906014D-13
   2   1   2   2 -0.21037560037629D-06 -0.33220309998223D-14
   3   1   2   2 -0.21037702575574D-06  0.46461370435281D-13
   1   2   2   2  0.51164527351049D-11 -0.58362701029658D-13
   2   2   2   2  0.16838466992459D-06  0.00000000000000D+00
   3   2   2   2  0.16837963900454D-06 -0.43987501998813D-13
   1   1   3   2 -0.21037700575069D-06 -0.11350040721971D-13
   2   1   3   2 -0.21037703508749D-06 -0.24733429995332D-13
   3   1   3   2 -0.42075405764926D-06 -0.34477695562321D-13
   1   2   3   2  0.16837961963183D-06 -0.24784055266506D-13
   2   2   3   2  0.16837963900454D-06  0.43987501998813D-13
   3   2   3   2  0.33675925338400D-06  0.00000000000000D+00
 Band:    6
   1   1   1   1  0.27765383935546D-01  0.00000000000000D+00
   2   1   1   1  0.31051185018708D-01  0.55943138313542D-02
   3   1   1   1  0.36896333875556D-01 -0.13564440160045D-02
   1   2   1   1 -0.53981258259460D-01 -0.56037615027866D-02
   2   2   1   1 -0.94153320339100D-01  0.99218853752783D-02
   3   2   1   1 -0.17331823956351D+00 -0.36675247056784D-02
   1   1   2   1  0.31051185018708D-01 -0.55943138313542D-02
   2   1   2   1  0.43756372919838D-01  0.00000000000000D+00
   3   1   2   1  0.60055165997681D-01  0.43796349813085D-02
   1   2   2   1 -0.88375818855158D-01 -0.74685669192038D-02
   2   2   2   1 -0.12399092343521D+00  0.80571713914870D-02
   3   2   2   1 -0.22931529923059D+00  0.12047491751875D-01
   1   1   3   1  0.36896333875556D-01  0.13564440160045D-02
   2   1   3   1  0.60055165997681D-01 -0.43796349813085D-02
   3   1   3   1  0.11757476419075D+00  0.00000000000000D+00
   1   2   3   1 -0.15666958150459D+00  0.61136036453105D-02
   2   2   3   1 -0.21264724426796D+00 -0.96039946553716D-02
   3   2   3   1 -0.34562263900141D+00 -0.17149197354347D-04
   1   1   1   2 -0.53981258259460D-01  0.56037615027866D-02
   2   1   1   2 -0.88375818855158D-01  0.74685669192038D-02
   3   1   1   2 -0.15666958150459D+00 -0.61136036453105D-02
   1   2   1   2  0.21594128224814D+00  0.00000000000000D+00
   2   2   1   2  0.28506120981973D+00  0.49298304645760D-02
   3   2   1   2  0.48455848953440D+00 -0.17112524112607D-01
   1   1   2   2 -0.94153320339100D-01 -0.99218853752783D-02
   2   1   2   2 -0.12399092343521D+00 -0.80571713914870D-02
   3   1   2   2 -0.21264724426796D+00  0.96039946553716D-02
   1   2   2   2  0.28506120981973D+00 -0.49298304645760D-02
   2   2   2   2  0.43830160802696D+00  0.00000000000000D+00
   3   2   2   2  0.72967740766257D+00  0.26760046311047D-01
   1   1   3   2 -0.17331823956351D+00  0.36675247056784D-02
   2   1   3   2 -0.22931529923059D+00 -0.12047491751875D-01
   3   1   3   2 -0.34562263900141D+00  0.17149197354347D-04
   1   2   3   2  0.48455848953440D+00  0.17112524112607D-01
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 Band:    7
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 Band:    8
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