
 **** 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         7
       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
     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  0.40000000000000D-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  0.00000000E+00  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  0.18396780295551D-15  0.00000000000000D+00
   2   1   1   1 -0.19137903045181D-15 -0.30007147469035D-24
   3   1   1   1 -0.64342437397129D-16 -0.11028776772085D-24
   1   2   1   1 -0.14079903187566D-14  0.42164156648286D-22
   2   2   1   1 -0.20171626252291D-14  0.24736800530788D-22
   3   2   1   1 -0.20945125229947D-14  0.60430354241125D-22
   1   1   2   1 -0.19137903045181D-15  0.30007147469035D-24
   2   1   2   1  0.19936168308424D-15  0.00000000000000D+00
   3   1   2   1  0.67070729140272D-16  0.97408221563450D-26
   1   2   2   1  0.14521415883609D-14 -0.46176885499586D-22
   2   2   2   1  0.20864814269809D-14 -0.29036007733967D-22
   3   2   2   1  0.21714168444124D-14 -0.66319836666822D-22
   1   1   3   1 -0.64342437397129D-16  0.11028776772085D-24
   2   1   3   1  0.67070729140272D-16 -0.97408221563450D-26
   3   1   3   1  0.22632283806361D-16  0.00000000000000D+00
   1   2   3   1  0.48550750511912D-15 -0.15603056157929D-22
   2   2   3   1  0.70035559945852D-15 -0.98688477640290D-23
   3   2   3   1  0.72302698248421D-15 -0.22413411389455D-22
   1   1   1   2 -0.14079903187566D-14 -0.42164156648286D-22
   2   1   1   2  0.14521415883609D-14  0.46176885499586D-22
   3   1   1   2  0.48550750511912D-15  0.15603056157929D-22
   1   2   1   2  0.11538070791644D-13  0.00000000000000D+00
   2   2   1   2  0.15761057285089D-13  0.27330279505743D-21
   3   2   1   2  0.16349620353476D-13  0.19443479781278D-22
   1   1   2   2 -0.20171626252291D-14 -0.24736800530788D-22
   2   1   2   2  0.20864814269809D-14  0.29036007733967D-22
   3   1   2   2  0.70035559945852D-15  0.98688477640290D-23
   1   2   2   2  0.15761057285089D-13 -0.27330279505743D-21
   2   2   2   2  0.22923185522445D-13  0.00000000000000D+00
   3   2   2   2  0.23324011190705D-13 -0.38029493566277D-21
   1   1   3   2 -0.20945125229947D-14 -0.60430354241125D-22
   2   1   3   2  0.21714168444124D-14  0.66319836666822D-22
   3   1   3   2  0.72302698248421D-15  0.22413411389455D-22
   1   2   3   2  0.16349620353476D-13 -0.19443479781278D-22
   2   2   3   2  0.23324011190705D-13  0.38029493566277D-21
   3   2   3   2  0.24649062210167D-13  0.00000000000000D+00
 Band:    2
   1   1   1   1  0.30912215602352D-02  0.00000000000000D+00
   2   1   1   1  0.38638926591012D-02  0.10223002487438D-17
   3   1   1   1  0.11782702581865D-01  0.81845667266202D-17
   1   2   1   1 -0.25033806061349D-03 -0.11295680268114D-16
   2   2   1   1 -0.31296724717935D-03 -0.11703131554663D-16
   3   2   1   1 -0.95466142936512D-03  0.33072774995594D-16
   1   1   2   1  0.38638926591012D-02 -0.10223002487438D-17
   2   1   2   1  0.48296995267630D-02  0.00000000000000D+00
   3   1   2   1  0.14727873500927D-01  0.63336881173487D-17
   1   2   2   1 -0.31296684018403D-03 -0.14036292792735D-16
   2   2   2   1 -0.39122623379382D-03 -0.14524855071606D-16
   3   2   2   1 -0.11933208253486D-02  0.41655358746094D-16
   1   1   3   1  0.11782702581865D-01 -0.81845667266202D-17
   2   1   3   1  0.14727873500927D-01 -0.63336881173487D-17
   3   1   3   1  0.44911788680244D-01  0.00000000000000D+00
   1   2   3   1 -0.95465951461575D-03 -0.42392274678400D-16
   2   2   3   1 -0.11933199831968D-02 -0.43779521040457D-16
   3   2   3   1 -0.36389275817208D-02  0.12859039849258D-15
   1   1   1   2 -0.25033806061349D-03  0.11295680268114D-16
   2   1   1   2 -0.31296684018403D-03  0.14036292792735D-16
   3   1   1   2 -0.95465951461575D-03  0.42392274678400D-16
   1   2   1   2  0.23723491009122D-04  0.00000000000000D+00
   2   2   1   2  0.28310234958651D-04 -0.19557586900123D-18
   3   2   1   2  0.79353588664124D-04 -0.61671008687972D-17
   1   1   2   2 -0.31296724717935D-03  0.11703131554663D-16
   2   1   2   2 -0.39122623379382D-03  0.14524855071606D-16
   3   1   2   2 -0.11933199831968D-02  0.43779521040457D-16
   1   2   2   2  0.28310234958651D-04  0.19557586900123D-18
   2   2   2   2  0.34640156843981D-04  0.00000000000000D+00
   3   2   2   2  0.98337797703891D-04 -0.69631502061213D-17
   1   1   3   2 -0.95466142936512D-03 -0.33072774995594D-16
   2   1   3   2 -0.11933208253486D-02 -0.41655358746094D-16
   3   1   3   2 -0.36389275817208D-02 -0.12859039849258D-15
   1   2   3   2  0.79353588664124D-04  0.61671008687972D-17
   2   2   3   2  0.98337797703891D-04  0.69631502061213D-17
   3   2   3   2  0.30071514954389D-03  0.00000000000000D+00
 Band:    3
   1   1   1   1  0.87307472488547D-03  0.00000000000000D+00
   2   1   1   1  0.58515785969690D-02  0.86976426405998D-17
   3   1   1   1  0.87241425932610D-03 -0.20412873764761D-19
   1   2   1   1 -0.70642824445164D-04 -0.20003629066715D-16
   2   2   1   1 -0.47409755580223D-03  0.24959618036988D-16
   3   2   1   1 -0.70613876278039D-04 -0.83550121225922D-17
   1   1   2   1  0.58515785969690D-02 -0.86976426405998D-17
   2   1   2   1  0.39218999007944D-01  0.00000000000000D+00
   3   1   2   1  0.58471584527699D-02 -0.88278825816670D-17
   1   2   2   1 -0.47408993524427D-03 -0.13336555094332D-15
   2   2   2   1 -0.31776526998753D-02  0.17200997758002D-15
   3   2   2   1 -0.47373728969157D-03 -0.55293577325723D-16
   1   1   3   1  0.87241425932610D-03  0.20412873764761D-19
   2   1   3   1  0.58471584527699D-02  0.88278825816670D-17
   3   1   3   1  0.87175622999108D-03  0.00000000000000D+00
   1   2   3   1 -0.70613050846318D-04 -0.19990175478462D-16
   2   2   3   1 -0.47373937223320D-03  0.24929698025140D-16
   3   2   3   1 -0.70536777064616D-04 -0.83503423670914D-17
   1   1   1   2 -0.70642824445164D-04  0.20003629066715D-16
   2   1   1   2 -0.47408993524427D-03  0.13336555094332D-15
   3   1   1   2 -0.70613050846318D-04  0.19990175478462D-16
   1   2   1   2  0.81872859106993D-05  0.00000000000000D+00
   2   2   1   2  0.39699283102786D-04 -0.12884918471615D-16
   3   2   1   2  0.76046778051942D-05 -0.94254746611058D-18
   1   1   2   2 -0.47409755580223D-03 -0.24959618036988D-16
   2   1   2   2 -0.31776526998753D-02 -0.17200997758002D-15
   3   1   2   2 -0.47373937223320D-03 -0.24929698025140D-16
   1   2   2   2  0.39699283102786D-04  0.12884918471615D-16
   2   2   2   2  0.26336231437505D-03  0.00000000000000D+00
   3   2   2   2  0.39671239736437D-04  0.65572265277253D-17
   1   1   3   2 -0.70613876278039D-04  0.83550121225922D-17
   2   1   3   2 -0.47373728969157D-03  0.55293577325723D-16
   3   1   3   2 -0.70536777064616D-04  0.83503423670914D-17
   1   2   3   2  0.76046778051942D-05  0.94254746611058D-18
   2   2   3   2  0.39671239736437D-04 -0.65572265277253D-17
   3   2   3   2  0.81796647339834D-05  0.00000000000000D+00
 Band:    4
   1   1   1   1  0.44910298474240D-01  0.00000000000000D+00
   2   1   1   1  0.14721827421947D-01 -0.77551639257583D-17
   3   1   1   1  0.11782177931971D-01 -0.70712857753878D-17
   1   2   1   1 -0.36388256866103D-02  0.69755782443623D-16
   2   2   1   1 -0.11928285271779D-02 -0.74631027378283D-16
   3   2   1   1 -0.95462002060918D-03 -0.11186967839633D-15
   1   1   2   1  0.14721827421947D-01  0.77551639257583D-17
   2   1   2   1  0.48258950991662D-02  0.00000000000000D+00
   3   1   2   1  0.38622626324810D-02 -0.28344328466034D-18
   1   2   2   1 -0.11928370954353D-02  0.22237919938685D-16
   2   2   2   1 -0.39091745491540D-03 -0.24670429449043D-16
   3   2   2   1 -0.31283576084603D-03 -0.36836312694283D-16
   1   1   3   1  0.11782177931971D-01  0.70712857753878D-17
   2   1   3   1  0.38622626324810D-02  0.28344328466034D-18
   3   1   3   1  0.30910488426274D-02  0.00000000000000D+00
   1   2   3   1 -0.95462388922558D-03  0.17727362787051D-16
   2   2   3   1 -0.31283478120220D-03 -0.19767210141791D-16
   3   2   3   1 -0.25032488427678D-03 -0.29499218450950D-16
   1   1   1   2 -0.36388256866103D-02 -0.69755782443623D-16
   2   1   1   2 -0.11928370954353D-02 -0.22237919938685D-16
   3   1   1   2 -0.95462388922558D-03 -0.17727362787051D-16
   1   2   1   2  0.30070850637497D-03  0.00000000000000D+00
   2   2   1   2  0.98298545222623D-04  0.78989676051965D-17
   3   2   1   2  0.79350193364886D-04  0.10546643319414D-16
   1   1   2   2 -0.11928285271779D-02  0.74631027378283D-16
   2   1   2   2 -0.39091745491540D-03  0.24670429449043D-16
   3   1   2   2 -0.31283478120220D-03  0.19767210141791D-16
   1   2   2   2  0.98298545222623D-04 -0.78989676051965D-17
   2   2   2   2  0.34615168488028D-04  0.00000000000000D+00
   3   2   2   2  0.28299118464183D-04  0.13850684859195D-17
   1   1   3   2 -0.95462002060918D-03  0.11186967839633D-15
   2   1   3   2 -0.31283576084603D-03  0.36836312694283D-16
   3   1   3   2 -0.25032488427678D-03  0.29499218450950D-16
   1   2   3   2  0.79350193364886D-04 -0.10546643319414D-16
   2   2   3   2  0.28299118464183D-04 -0.13850684859195D-17
   3   2   3   2  0.23721668357546D-04  0.00000000000000D+00
 Band:    5
   1   1   1   1  0.48874575139298D-01  0.00000000000000D+00
   2   1   1   1  0.24437288867991D-01 -0.71024615756091D-17
   3   1   1   1  0.24437284963135D-01 -0.87134422977731D-17
   1   2   1   1 -0.39602860789253D-02 -0.30423945299500D-15
   2   2   1   1 -0.19801330837225D-02 -0.16345745218595D-15
   3   2   1   1 -0.19801350797947D-02 -0.14526757616424D-15
   1   1   2   1  0.24437288867991D-01  0.71024615756091D-17
   2   1   2   1  0.48874574013816D-01  0.00000000000000D+00
   3   1   2   1  0.24437284776149D-01 -0.41656640062434D-17
   1   2   2   1 -0.19801336245087D-02 -0.10799919786705D-15
   2   2   2   1 -0.39602758957619D-02 -0.25731809321975D-15
   3   2   2   1 -0.19801336295469D-02 -0.22699568417583D-15
   1   1   3   1  0.24437284963135D-01  0.87134422977731D-17
   2   1   3   1  0.24437284776149D-01  0.41656640062434D-17
   3   1   3   1  0.48874574132805D-01  0.00000000000000D+00
   1   2   3   1 -0.19801362083042D-02 -0.17804058292153D-15
   2   2   3   1 -0.19801338902276D-02 -0.16931313189696D-15
   3   2   3   1 -0.39602687502614D-02 -0.32910402585273D-15
   1   1   1   2 -0.39602860789253D-02  0.30423945299500D-15
   2   1   1   2 -0.19801336245087D-02  0.10799919786705D-15
   3   1   1   2 -0.19801362083042D-02  0.17804058292153D-15
   1   2   1   2  0.32090030005209D-03  0.00000000000000D+00
   2   2   1   2  0.16044857190356D-03  0.45404004624678D-17
   3   2   1   2  0.16044896864712D-03 -0.25983695894024D-17
   1   1   2   2 -0.19801330837225D-02  0.16345745218595D-15
   2   1   2   2 -0.39602758957619D-02  0.25731809321975D-15
   3   1   2   2 -0.19801338902276D-02  0.16931313189696D-15
   1   2   2   2  0.16044857190356D-03 -0.45404004624678D-17
   2   2   2   2  0.32089865716870D-03  0.00000000000000D+00
   3   2   2   2  0.16044866453021D-03  0.47013554426727D-17
   1   1   3   2 -0.19801350797947D-02  0.14526757616424D-15
   2   1   3   2 -0.19801336295469D-02  0.22699568417583D-15
   3   1   3   2 -0.39602687502614D-02  0.32910402585273D-15
   1   2   3   2  0.16044896864712D-03  0.25983695894024D-17
   2   2   3   2  0.16044866453021D-03 -0.47013554426727D-17
   3   2   3   2  0.32089749839511D-03  0.00000000000000D+00
 Band:    6
   1   1   1   1  0.25657282612502D-08  0.00000000000000D+00
   2   1   1   1  0.23475569110594D-08  0.24336904000618D-23
   3   1   1   1  0.11717122784843D-08 -0.18140362758768D-21
   1   2   1   1  0.62630451600822D-07  0.76850182976548D-21
   2   2   1   1  0.57300920220990D-07  0.78479366403488D-21
   3   2   1   1  0.28571640125789D-07  0.42674528984542D-21
   1   1   2   1  0.23475569110594D-08 -0.24336904000618D-23
   2   1   2   1  0.48994973198572D-08  0.00000000000000D+00
   3   1   2   1  0.24331919205013D-08 -0.16674997154132D-21
   1   2   2   1  0.57300923907478D-07  0.74119002106446D-21
   2   2   2   1  0.11965221279805D-06  0.80547153932382D-21
   3   2   2   1  0.59394499900433D-07  0.72601604386656D-21
   1   1   3   1  0.11717122784843D-08  0.18140362758768D-21
   2   1   3   1  0.24331919205013D-08  0.16674997154132D-21
   3   1   3   1  0.95864777328531D-08  0.00000000000000D+00
   1   2   3   1  0.28571803459886D-07  0.45557011981639D-21
   2   2   3   1  0.59394440594210D-07  0.54060546752922D-21
   3   2   3   1  0.23422991920205D-06  0.24365404018291D-21
   1   1   1   2  0.62630451600822D-07 -0.76850182976548D-21
   2   1   1   2  0.57300923907478D-07 -0.74119002106446D-21
   3   1   1   2  0.28571803459886D-07 -0.45557011981639D-21
   1   2   1   2  0.15307448748062D-05  0.00000000000000D+00
   2   2   1   2  0.14004853928373D-05 -0.14146156468650D-22
   3   2   1   2  0.69835070353077D-06  0.28843224208991D-21
   1   1   2   2  0.57300920220990D-07 -0.78479366403488D-21
   2   1   2   2  0.11965221279805D-06 -0.80547153932382D-21
   3   1   2   2  0.59394440594210D-07 -0.54060546752922D-21
   1   2   2   2  0.14004853928373D-05  0.14146156468650D-22
   2   2   2   2  0.29243495427096D-05  0.00000000000000D+00
   3   2   2   2  0.14516510253980D-05 -0.23733587538686D-22
   1   1   3   2  0.28571640125789D-07 -0.42674528984542D-21
   2   1   3   2  0.59394499900433D-07 -0.72601604386656D-21
   3   1   3   2  0.23422991920205D-06 -0.24365404018291D-21
   1   2   3   2  0.69835070353077D-06 -0.28843224208991D-21
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 Band:    7
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 Band:    8
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   3   2   3   1  0.63077742081793D-07  0.27463938425532D-21
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   2   2   1   2  0.14593263717876D-05  0.39596375021263D-21
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   2   2   3   2  0.14196933047638D-05  0.14179965174261D-21
   3   2   3   2  0.15416207161323D-05  0.00000000000000D+00
