
 **** 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  0.00000000E+00  0.00000000E+00 1.0
 K-point:  0.00000000E+00  0.00000000E+00  0.00000000E+00
 Band:    1
   1   1   1   1  0.12237761782595D+01  0.00000000000000D+00
   2   1   1   1  0.87528467977574D-07 -0.71903682914889D-07
   3   1   1   1  0.10528072727453D-06  0.88291277612353D-07
   1   2   1   1  0.23415419470324D-05  0.31086155511558D-06
   2   2   1   1  0.55016914094273D-06  0.14463856714137D-06
   3   2   1   1  0.13839075536349D-05  0.49073910893225D-07
   1   1   2   1  0.87528467977574D-07  0.71903682914889D-07
   2   1   2   1  0.10485064631243D-13  0.00000000000000D+00
   3   1   2   1  0.23424158659406D-14  0.12500710969833D-13
   1   2   2   1  0.14920987340938D-12  0.15981249581266D-12
   2   2   2   1  0.30851569949627D-13  0.42670531245778D-13
   3   2   2   1  0.96098220535116D-13  0.84822221581299D-13
   1   1   3   1  0.10528072727453D-06 -0.88291277612353D-07
   2   1   3   1  0.23424158659406D-14 -0.12500710969833D-13
   3   1   3   1  0.15427152099599D-13  0.00000000000000D+00
   1   2   3   1  0.22386904391190D-12 -0.14219103343688D-12
   2   2   3   1  0.57765899045304D-13 -0.27249658400415D-13
   3   2   3   1  0.12259724832280D-12 -0.95622411236347D-13
   1   1   1   2  0.23415419470324D-05 -0.31086155511558D-06
   2   1   1   2  0.14920987340938D-12 -0.15981249581266D-12
   3   1   1   2  0.22386904391190D-12  0.14219103343688D-12
   1   2   1   2  0.45592108224369D-11  0.00000000000000D+00
   2   2   1   2  0.10894203654851D-11  0.13699468936269D-12
   3   2   1   2  0.26603988848170D-11 -0.25764109401621D-12
   1   1   2   2  0.55016914094273D-06 -0.14463856714137D-06
   2   1   2   2  0.30851569949627D-13 -0.42670531245778D-13
   3   1   2   2  0.57765899045304D-13  0.27249658400415D-13
   1   2   2   2  0.10894203654851D-11 -0.13699468936269D-12
   2   2   2   2  0.26443266709982D-12  0.00000000000000D+00
   3   2   2   2  0.62795895502403D-12 -0.14150255356444D-12
   1   1   3   2  0.13839075536349D-05 -0.49073910893225D-07
   2   1   3   2  0.96098220535116D-13 -0.84822221581299D-13
   3   1   3   2  0.12259724832280D-12  0.95622411236347D-13
   1   2   3   2  0.26603988848170D-11  0.25764109401621D-12
   2   2   3   2  0.62795895502403D-12  0.14150255356444D-12
   3   2   3   2  0.15669600371414D-11  0.00000000000000D+00
 Band:    2
   1   1   1   1  0.37473624501067D-01  0.00000000000000D+00
   2   1   1   1 -0.46568532819523D-02  0.13634888242999D-07
   3   1   1   1  0.33969900165789D-02  0.30314055438795D-07
   1   2   1   1  0.40476115017373D-07  0.33675202076176D-08
   2   2   1   1  0.89134232402256D-08  0.35949645471871D-08
   3   2   1   1  0.23251515870321D-07  0.19679003916512D-08
   1   1   2   1 -0.46568532819523D-02 -0.13634888242999D-07
   2   1   2   1  0.30209398232225D-02  0.00000000000000D+00
   3   1   2   1  0.17157579544733D-02 -0.60740708385357D-07
   1   2   2   1 -0.57728006695992D-08 -0.72117404843693D-09
   2   2   2   1 -0.14421375901507D-08 -0.55897399135918D-09
   3   2   2   1 -0.37517978574145D-08 -0.26668109150503D-09
   1   1   3   1  0.33969900165789D-02 -0.30314055438795D-07
   2   1   3   1  0.17157579544733D-02  0.60740708385357D-07
   3   1   3   1  0.21794335209560D-02  0.00000000000000D+00
   1   2   3   1  0.30188805392350D-08  0.40208589373381D-10
   2   2   3   1  0.51520506838408D-09  0.22760608667731D-09
   3   2   3   1  0.13528351979829D-08  0.15891523377090D-09
   1   1   1   2  0.40476115017373D-07 -0.33675202076176D-08
   2   1   1   2 -0.57728006695992D-08  0.72117404843693D-09
   3   1   1   2  0.30188805392350D-08 -0.40208589373381D-10
   1   2   1   2  0.48091962108760D-05  0.00000000000000D+00
   2   2   1   2  0.23713535142776D-05 -0.58456196192328D-10
   3   2   1   2  0.72316239922148D-05  0.12804474517451D-09
   1   1   2   2  0.89134232402256D-08 -0.35949645471871D-08
   2   1   2   2 -0.14421375901507D-08  0.55897399135918D-09
   3   1   2   2  0.51520506838408D-09 -0.22760608667731D-09
   1   2   2   2  0.23713535142776D-05  0.58456196192328D-10
   2   2   2   2  0.11692842759290D-05  0.00000000000000D+00
   3   2   2   2  0.35658218673213D-05  0.15104110832751D-09
   1   1   3   2  0.23251515870321D-07 -0.19679003916512D-08
   2   1   3   2 -0.37517978574145D-08  0.26668109150503D-09
   3   1   3   2  0.13528351979829D-08 -0.15891523377090D-09
   1   2   3   2  0.72316239922148D-05 -0.12804474517451D-09
   2   2   3   2  0.35658218673213D-05 -0.15104110832751D-09
   3   2   3   2  0.10874246645664D-04  0.00000000000000D+00
 Band:    3
   1   1   1   1  0.40645341984494D-01  0.00000000000000D+00
   2   1   1   1  0.59332741211170D-02 -0.96992933206279D-07
   3   1   1   1 -0.11545725176057D-02 -0.17671548677904D-07
   1   2   1   1  0.41625541415320D-07  0.89371416481306D-09
   2   2   1   1  0.93986361934765D-08  0.29766147537534D-08
   3   2   1   1  0.25417776862554D-07  0.19733301566734D-09
   1   1   2   1  0.59332741211170D-02  0.96992933206279D-07
   2   1   2   1  0.19696131738585D-02  0.00000000000000D+00
   3   1   2   1  0.16940057594647D-02  0.74706218855460D-07
   1   2   2   1  0.56932609331476D-08  0.25932580337997D-10
   2   2   2   1  0.13524588348001D-08  0.69483672864827D-09
   3   2   2   1  0.34287158190693D-08 -0.28030970558369D-10
   1   1   3   1 -0.11545725176057D-02  0.17671548677904D-07
   2   1   3   1  0.16940057594647D-02 -0.74706218855460D-07
   3   1   3   1  0.31765220106830D-02  0.00000000000000D+00
   1   2   3   1 -0.18288943822802D-08 -0.20187780725390D-09
   2   2   3   1 -0.29968338024404D-09  0.35489035741573D-09
   3   2   3   1 -0.11974402869590D-08 -0.10159584903769D-09
   1   1   1   2  0.41625541415320D-07 -0.89371416481306D-09
   2   1   1   2  0.56932609331476D-08 -0.25932580337997D-10
   3   1   1   2 -0.18288943822802D-08  0.20187780725390D-09
   1   2   1   2  0.42821436014693D-05  0.00000000000000D+00
   2   2   1   2  0.63766945875259D-05 -0.51525168911497D-10
   3   2   1   2  0.95079098278876D-06 -0.13260939442489D-09
   1   1   2   2  0.93986361934765D-08 -0.29766147537534D-08
   2   1   2   2  0.13524588348001D-08 -0.69483672864827D-09
   3   1   2   2 -0.29968338024404D-09 -0.35489035741573D-09
   1   2   2   2  0.63766945875259D-05  0.51525168911497D-10
   2   2   2   2  0.94957661262856D-05  0.00000000000000D+00
   3   2   2   2  0.14158571488539D-05 -0.18603357963395D-09
   1   1   3   2  0.25417776862554D-07 -0.19733301566734D-09
   2   1   3   2  0.34287158190693D-08  0.28030970558369D-10
   3   1   3   2 -0.11974402869590D-08  0.10159584903769D-09
   1   2   3   2  0.95079098278876D-06  0.13260939442489D-09
   2   2   3   2  0.14158571488539D-05  0.18603357963395D-09
   3   2   3   2  0.21111004730134D-06  0.00000000000000D+00
 Band:    4
   1   1   1   1  0.61356648524655D-02  0.00000000000000D+00
   2   1   1   1  0.17625923620646D-02  0.80286985026688D-07
   3   1   1   1  0.79659719503513D-03 -0.91757474464117D-08
   1   2   1   1  0.84537126964269D-08  0.21258962796766D-08
   2   2   1   1  0.13012203552739D-08  0.43777733892594D-09
   3   2   1   1  0.34505412201189D-08  0.35363408354775D-09
   1   1   2   1  0.17625923620646D-02 -0.80286985026688D-07
   2   1   2   1  0.10874675691393D-02  0.00000000000000D+00
   3   1   2   1 -0.37075318982302D-03 -0.13840374127214D-07
   1   2   2   1  0.22411487537554D-08 -0.19275901529455D-09
   2   2   2   1  0.47219073220198D-09 -0.10534652932109D-09
   3   2   2   1  0.64562379261112D-09 -0.39985636914620D-09
   1   1   3   1  0.79659719503513D-03  0.91757474464117D-08
   2   1   3   1 -0.37075318982302D-03  0.13840374127214D-07
   3   1   3   1  0.72206556866183D-03  0.00000000000000D+00
   1   2   3   1  0.12908822340814D-08  0.11050312608224D-08
   2   2   3   1  0.67426953947924D-10  0.29521589407457D-09
   3   2   3   1  0.80458300678164D-09  0.56320395965926D-09
   1   1   1   2  0.84537126964269D-08 -0.21258962796766D-08
   2   1   1   2  0.22411487537554D-08  0.19275901529455D-09
   3   1   1   2  0.12908822340814D-08 -0.11050312608224D-08
   1   2   1   2  0.68589697491484D-05  0.00000000000000D+00
   2   2   1   2 -0.28312008683710D-05  0.11011629795196D-09
   3   2   1   2 -0.22655693211951D-05  0.36211061853454D-11
   1   1   2   2  0.13012203552739D-08 -0.43777733892594D-09
   2   1   2   2  0.47219073220198D-09  0.10534652932109D-09
   3   1   2   2  0.67426953947924D-10 -0.29521589407457D-09
   1   2   2   2 -0.28312008683710D-05 -0.11011629795196D-09
   2   2   2   2  0.11686446643854D-05  0.00000000000000D+00
   3   2   2   2  0.93516695720875D-06  0.34876609129167D-10
   1   1   3   2  0.34505412201189D-08 -0.35363408354775D-09
   2   1   3   2  0.64562379261112D-09  0.39985636914620D-09
   3   1   3   2  0.80458300678164D-09 -0.56320395965926D-09
   1   2   3   2 -0.22655693211951D-05 -0.36211061853454D-11
   2   2   3   2  0.93516695720875D-06 -0.34876609129167D-10
   3   2   3   2  0.74833460280297D-06  0.00000000000000D+00
 Band:    5
   1   1   1   1  0.33500724178161D-04  0.00000000000000D+00
   2   1   1   1  0.11438653005487D-11 -0.39080636263789D-11
   3   1   1   1  0.80956498339576D-12  0.95434213186949D-12
   1   2   1   1  0.93985860516153D-10  0.22434255451230D-11
   2   2   1   1  0.27515111390427D-10  0.14621772400020D-10
   3   2   1   1  0.59291023704759D-10  0.10415037971772D-10
   1   1   2   1  0.11438653005487D-11  0.39080636263789D-11
   2   1   2   1  0.10590934596305D-17  0.00000000000000D+00
   3   1   2   1  0.19753584625583D-18  0.12771133645020D-18
   1   2   2   1 -0.14995585664552D-14 -0.89414676860223D-14
   2   2   2   1  0.19655643374423D-14 -0.12537319496203D-13
   3   2   2   1 -0.64739597280671D-14 -0.14308644959408D-13
   1   1   3   1  0.80956498339576D-12 -0.95434213186949D-12
   2   1   3   1  0.19753584625583D-18 -0.12771133645020D-18
   3   1   3   1  0.61007104825376D-18  0.00000000000000D+00
   1   2   3   1 -0.26433864412004D-14  0.28884975757183D-14
   2   2   3   1 -0.13041861451389D-14  0.50821536541121D-15
   3   2   3   1 -0.66318478937555D-14  0.81637705583183D-14
   1   1   1   2  0.93985860516153D-10 -0.22434255451230D-11
   2   1   1   2 -0.14995585664552D-14  0.89414676860223D-14
   3   1   1   2 -0.26433864412004D-14 -0.28884975757183D-14
   1   2   1   2  0.76968537285879D-07  0.00000000000000D+00
   2   2   1   2  0.11544158180834D-06  0.31542650246639D-13
   3   2   1   2  0.11544160669820D-06  0.95259792439702D-13
   1   1   2   2  0.27515111390427D-10 -0.14621772400020D-10
   2   1   2   2  0.19655643374423D-14  0.12537319496203D-13
   3   1   2   2 -0.13041861451389D-14 -0.50821536541121D-15
   1   2   2   2  0.11544158180834D-06 -0.31542650246639D-13
   2   2   2   2  0.23088341805556D-06  0.00000000000000D+00
   3   2   2   2  0.11544157476828D-06  0.13546400321301D-12
   1   1   3   2  0.59291023704759D-10 -0.10415037971772D-10
   2   1   3   2 -0.64739597280671D-14  0.14308644959408D-13
   3   1   3   2 -0.66318478937555D-14 -0.81637705583183D-14
   1   2   3   2  0.11544160669820D-06 -0.95259792439702D-13
   2   2   3   2  0.11544157476828D-06 -0.13546400321301D-12
   3   2   3   2  0.23088321329211D-06  0.00000000000000D+00
 Band:    6
   1   1   1   1  0.49069453816836D-06  0.00000000000000D+00
   2   1   1   1  0.21516337084626D-06 -0.24422570766774D-10
   3   1   1   1 -0.32026030000561D-06 -0.37489308818749D-11
   1   2   1   1 -0.49896424617817D-06 -0.42567722139450D-06
   2   2   1   1  0.77565576722233D-08  0.64887702624522D-08
   3   2   1   1 -0.63130643973721D-06 -0.53803876617544D-06
   1   1   2   1  0.21516337084626D-06  0.24422570766774D-10
   2   1   2   1  0.45500062941827D-06  0.00000000000000D+00
   3   1   2   1  0.22828911098539D-06  0.89189249693172D-10
   1   2   2   1 -0.25319493673124D-06 -0.62535959041772D-07
   2   2   2   1  0.39131140537049D-08  0.92644816866819D-09
   3   2   2   1 -0.32025421536769D-06 -0.78929725896396D-07
   1   1   3   1 -0.32026030000561D-06  0.37489308818749D-11
   2   1   3   1  0.22828911098539D-06 -0.89189249693172D-10
   3   1   3   1  0.58598810404995D-06  0.00000000000000D+00
   1   2   3   1 -0.29795000369044D-07  0.30291268927889D-06
   2   2   3   1  0.41418570448553D-09 -0.46747811011042D-08
   3   2   3   1 -0.37490980353920D-07  0.38311153401917D-06
   1   1   1   2 -0.49896424617817D-06  0.42567722139450D-06
   2   1   1   2 -0.25319493673124D-06  0.62535959041772D-07
   3   1   1   2 -0.29795000369044D-07 -0.30291268927889D-06
   1   2   1   2  0.21830596146413D+01  0.00000000000000D+00
   2   2   1   2 -0.33658497647087D-01  0.32531276611948D-03
   3   2   1   2  0.27609086606201D+01 -0.13735131016408D-02
   1   1   2   2  0.77565576722233D-08 -0.64887702624522D-08
   2   1   2   2  0.39131140537049D-08 -0.92644816866819D-09
   3   1   2   2  0.41418570448553D-09  0.46747811011042D-08
   1   2   2   2 -0.33658497647087D-01 -0.32531276611948D-03
   2   2   2   2  0.51899649677726D-03  0.00000000000000D+00
   3   2   2   2 -0.42568001283794D-01 -0.39024515875610D-03
   1   1   3   2 -0.63130643973721D-06  0.53803876617544D-06
   2   1   3   2 -0.32025421536769D-06  0.78929725896396D-07
   3   1   3   2 -0.37490980353920D-07 -0.38311153401917D-06
   1   2   3   2  0.27609086606201D+01  0.13735131016408D-02
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 Band:    7
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   2   2   3   1  0.41219878805147D-06  0.78712040429140D-08
   3   2   3   1  0.21033640802551D-06  0.40408256233208D-08
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   3   2   3   2  0.12629852526630D+01  0.00000000000000D+00
 Band:    8
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   2   1   1   1  0.10429687557166D-06  0.49320010489186D-10
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   2   2   1   1 -0.16308237512569D-07  0.21982618257354D-09
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   3   1   3   1  0.87238827931846D-07  0.00000000000000D+00
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   2   2   3   1 -0.39070529980515D-08 -0.36101221726021D-09
   3   2   3   1  0.55661786962706D-07  0.42804623337596D-08
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   2   2   1   2  0.10788328925151D+00  0.15079317417133D-02
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   2   2   2   2  0.47784069685420D-03  0.00000000000000D+00
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   1   1   3   2  0.23195843494606D-06  0.66981830845426D-08
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   2   2   3   2 -0.67979386632589D-02 -0.10463076673535D-03
   3   2   3   2  0.96732902766718D-01  0.00000000000000D+00
