
 **** 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  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  0.39484757787561D-14  0.00000000000000D+00
   2   1   1   1 -0.98279708823086D-15  0.19040018696964D-23
   3   1   1   1  0.35705047052294D-14 -0.22758235027465D-23
   1   2   1   1 -0.95376073277324D-13 -0.25653711868279D-22
   2   2   1   1 -0.64808261091765D-13 -0.15561452080867D-21
   3   2   1   1 -0.71200673996845D-13  0.30313900724420D-21
   1   1   2   1 -0.98279708823086D-15 -0.19040018696964D-23
   2   1   2   1  0.24462353848840D-15  0.00000000000000D+00
   3   1   2   1 -0.88871803309365D-15 -0.11552748904356D-23
   1   2   2   1  0.23739623175143D-13  0.52376822540859D-22
   2   2   2   1  0.16131128532428D-13  0.69984612724345D-22
   3   2   2   1  0.17722234858490D-13 -0.41119137189264D-22
   1   1   3   1  0.35705047052294D-14  0.22758235027465D-23
   2   1   3   1 -0.88871803309365D-15  0.11552748904356D-23
   3   1   3   1  0.32287152218727D-14  0.00000000000000D+00
   1   2   3   1 -0.86246120651214D-13 -0.78170875393779D-22
   2   2   3   1 -0.58604437289668D-13 -0.17807239601092D-21
   3   2   3   1 -0.64384931240817D-13  0.23308211471428D-21
   1   1   1   2 -0.95376073277324D-13  0.25653711868279D-22
   2   1   1   2  0.23739623175143D-13 -0.52376822540859D-22
   3   1   1   2 -0.86246120651214D-13  0.78170875393779D-22
   1   2   1   2  0.23038245296435D-11  0.00000000000000D+00
   2   2   1   2  0.15654540651156D-11  0.33378271063077D-20
   3   2   1   2  0.17198638363327D-11 -0.77849710789830D-20
   1   1   2   2 -0.64808261091765D-13  0.15561452080867D-21
   2   1   2   2  0.16131128532428D-13 -0.69984612724345D-22
   3   1   2   2 -0.58604437289668D-13  0.17807239601092D-21
   1   2   2   2  0.15654540651156D-11 -0.33378271063077D-20
   2   2   2   2  0.10637296367211D-11  0.00000000000000D+00
   3   2   2   2  0.11686514313001D-11 -0.77816789099145D-20
   1   1   3   2 -0.71200673996845D-13 -0.30313900724420D-21
   2   1   3   2  0.17722234858490D-13  0.41119137189264D-22
   3   1   3   2 -0.64384931240817D-13 -0.23308211471428D-21
   1   2   3   2  0.17198638363327D-11  0.77849710789830D-20
   2   2   3   2  0.11686514313001D-11  0.77816789099145D-20
   3   2   3   2  0.12839222681523D-11  0.00000000000000D+00
 Band:    2
   1   1   1   1  0.39162061520612D-03  0.00000000000000D+00
   2   1   1   1  0.48945860363956D-03 -0.22957262025280D-07
   3   1   1   1  0.14926415916802D-02 -0.67766020493409D-08
   1   2   1   1 -0.73906349679947D-06 -0.35445014936920D-10
   2   2   1   1 -0.92380357214835D-06 -0.28224841747334D-10
   3   2   1   1 -0.28173873803254D-05  0.99809326295613D-10
   1   1   2   1  0.48945860363956D-03  0.22957262025280D-07
   2   1   2   1  0.61173931070956D-03  0.00000000000000D+00
   3   1   2   1  0.18655459927020D-02  0.79030818798208D-07
   1   2   2   1 -0.92370255776657D-06 -0.87625349031058D-10
   2   2   2   1 -0.11545959747917D-05 -0.89431866646765D-10
   3   2   2   1 -0.35212509791146D-05 -0.40414070631151D-10
   1   1   3   1  0.14926415916802D-02  0.67766020493409D-08
   2   1   3   1  0.18655459927020D-02 -0.79030818798208D-07
   3   1   3   1  0.56891257374016D-02  0.00000000000000D+00
   1   2   3   1 -0.28169019444685D-05 -0.14788464417271D-09
   2   2   3   1 -0.35210291436805D-05 -0.12356674373086D-09
   3   2   3   1 -0.10738325269184D-04  0.33166651859145D-09
   1   1   1   2 -0.73906349679947D-06  0.35445014936920D-10
   2   1   1   2 -0.92370255776657D-06  0.87625349031058D-10
   3   1   1   2 -0.28169019444685D-05  0.14788464417271D-09
   1   2   1   2  0.13954290044617D-08  0.00000000000000D+00
   2   2   1   2  0.17439601687530D-08 -0.40517562714085D-13
   3   2   1   2  0.53175391765263D-08 -0.44192868304943D-12
   1   1   2   2 -0.92380357214835D-06  0.28224841747334D-10
   2   1   2   2 -0.11545959747917D-05  0.89431866646765D-10
   3   1   2   2 -0.35210291436805D-05  0.12356674373086D-09
   1   2   2   2  0.17439601687530D-08  0.40517562714085D-13
   2   2   2   2  0.21797163558044D-08  0.00000000000000D+00
   3   2   2   2  0.66465373200880D-08 -0.43353831285879D-12
   1   1   3   2 -0.28173873803254D-05 -0.99809326295613D-10
   2   1   3   2 -0.35212509791146D-05  0.40414070631151D-10
   3   1   3   2 -0.10738325269184D-04 -0.33166651859145D-09
   1   2   3   2  0.53175391765263D-08  0.44192868304943D-12
   2   2   3   2  0.66465373200880D-08  0.43353831285879D-12
   3   2   3   2  0.20269324686171D-07  0.00000000000000D+00
 Band:    3
   1   1   1   1  0.11054915484963D-03  0.00000000000000D+00
   2   1   1   1  0.74108116908408D-03  0.80688207406673D-07
   3   1   1   1  0.11049821932779D-03 -0.24926688489432D-08
   1   2   1   1 -0.20860293474015D-06 -0.58420970593876D-10
   2   2   1   1 -0.13988889704044D-05 -0.15006892557157D-09
   3   2   1   1 -0.20855204187431D-06 -0.67103711511237D-10
   1   1   2   1  0.74108116908408D-03 -0.80688207406673D-07
   2   1   2   1  0.49679376240982D-02  0.00000000000000D+00
   3   1   2   1  0.74073971412806D-03 -0.97360973156602D-07
   1   2   2   1 -0.13983977753499D-05 -0.23936487484370D-09
   2   2   2   1 -0.93776408763894D-05  0.15023446390680D-10
   3   2   2   1 -0.13980566562623D-05 -0.29759349079419D-09
   1   1   3   1  0.11049821932779D-03  0.24926688489432D-08
   2   1   3   1  0.74073971412806D-03  0.97360973156602D-07
   3   1   3   1  0.11044730733124D-03  0.00000000000000D+00
   1   2   3   1 -0.20850681419059D-06 -0.63096977111638D-10
   2   2   3   1 -0.13982444288237D-05 -0.18154094942873D-09
   3   2   3   1 -0.20845594986532D-06 -0.71772744038283D-10
   1   1   1   2 -0.20860293474015D-06  0.58420970593876D-10
   2   1   1   2 -0.13983977753499D-05  0.23936487484370D-09
   3   1   1   2 -0.20850681419059D-06  0.63096977111638D-10
   1   2   1   2  0.39432114545211D-09  0.00000000000000D+00
   2   2   1   2  0.26401406295464D-08 -0.45471056158297D-12
   3   2   1   2  0.39407978871733D-09  0.22508975901786D-13
   1   1   2   2 -0.13988889704044D-05  0.15006892557157D-09
   2   1   2   2 -0.93776408763894D-05 -0.15023446390680D-10
   3   1   2   2 -0.13982444288237D-05  0.18154094942873D-09
   1   2   2   2  0.26401406295464D-08  0.45471056158297D-12
   2   2   2   2  0.17701913623832D-07  0.00000000000000D+00
   3   2   2   2  0.26394316173719D-08  0.56815524235930D-12
   1   1   3   2 -0.20855204187431D-06  0.67103711511237D-10
   2   1   3   2 -0.13980566562623D-05  0.29759349079419D-09
   3   1   3   2 -0.20845594986532D-06  0.71772744038283D-10
   1   2   3   2  0.39407978871733D-09 -0.22508975901786D-13
   2   2   3   2  0.26394316173719D-08 -0.56815524235930D-12
   3   2   3   2  0.39391446955371D-09  0.00000000000000D+00
 Band:    4
   1   1   1   1  0.56889120566719D-02  0.00000000000000D+00
   2   1   1   1  0.18650011883050D-02 -0.57718452882879D-07
   3   1   1   1  0.14924010958002D-02  0.91160427582033D-08
   1   2   1   1 -0.10738187098620D-04 -0.65890874985205D-10
   2   2   1   1 -0.35202244397376D-05 -0.26119887877197D-09
   3   2   1   1 -0.28169847405973D-05 -0.31665252937062D-09
   1   1   2   1  0.18650011883050D-02  0.57718452882879D-07
   2   1   2   1  0.61140502807394D-03  0.00000000000000D+00
   3   1   2   1  0.48925520184601D-03  0.18130094438413D-07
   1   2   2   1 -0.35203095737658D-05 -0.13054749910748D-09
   2   2   2   1 -0.11540383441098D-05 -0.12134197908786D-09
   3   2   2   1 -0.92349463891098D-06 -0.13238465256956D-09
   1   1   3   1  0.14924010958002D-02 -0.91160427582033D-08
   2   1   3   1  0.48925520184601D-03 -0.18130094438413D-07
   3   1   3   1  0.39150913367152D-03  0.00000000000000D+00
   1   2   3   1 -0.28170029950357D-05 -0.80988147500892D-13
   2   2   3   1 -0.92347830656013D-06 -0.62877504504510D-10
   3   2   3   1 -0.73899387672910D-06 -0.78555064063903D-10
   1   1   1   2 -0.10738187098620D-04  0.65890874985205D-10
   2   1   1   2 -0.35203095737658D-05  0.13054749910748D-09
   3   1   1   2 -0.28170029950357D-05  0.80988147500892D-13
   1   2   1   2  0.20269951089189D-07  0.00000000000000D+00
   2   2   1   2  0.66453000186190D-08  0.46107866229397D-12
   3   2   1   2  0.53178271784004D-08  0.55754643452837D-12
   1   1   2   2 -0.35202244397376D-05  0.26119887877197D-09
   2   1   2   2 -0.11540383441098D-05  0.12134197908786D-09
   3   1   2   2 -0.92347830656013D-06  0.62877504504510D-10
   1   2   2   2  0.66453000186190D-08 -0.46107866229397D-12
   2   2   2   2  0.21787456286681D-08  0.00000000000000D+00
   3   2   2   2  0.17435288867197D-08  0.59455568302745D-13
   1   1   3   2 -0.28169847405973D-05  0.31665252937062D-09
   2   1   3   2 -0.92349463891098D-06  0.13238465256956D-09
   3   1   3   2 -0.73899387672910D-06  0.78555064063903D-10
   1   2   3   2  0.53178271784004D-08 -0.55754643452837D-12
   2   2   3   2  0.17435288867197D-08 -0.59455568302745D-13
   3   2   3   2  0.13952778539480D-08  0.00000000000000D+00
 Band:    5
   1   1   1   1  0.61910818267150D-02  0.00000000000000D+00
   2   1   1   1  0.30955409610250D-02 -0.12492498358430D-10
   3   1   1   1  0.30955409068018D-02  0.15322814020066D-09
   1   2   1   1 -0.11685853384358D-04  0.15975683943540D-09
   2   2   1   1 -0.58429168814642D-05  0.43949262497416D-09
   3   2   1   1 -0.58429240628738D-05  0.28394688858736D-09
   1   1   2   1  0.30955409610250D-02  0.12492498358430D-10
   2   1   2   1  0.61910819628757D-02  0.00000000000000D+00
   3   1   2   1  0.30955409086720D-02  0.20005991967272D-09
   1   2   2   1 -0.58424098923265D-05  0.45753769613507D-09
   2   2   2   1 -0.11686275199029D-04  0.19575038021527D-09
   3   2   2   1 -0.58428022743158D-05  0.47039219956465D-09
   1   1   3   1  0.30955409068018D-02 -0.15322814020066D-09
   2   1   3   1  0.30955409086720D-02 -0.20005991967272D-09
   3   1   3   1  0.61910821783969D-02  0.00000000000000D+00
   1   2   3   1 -0.58424116965359D-05  0.21106258798710D-09
   2   2   3   1 -0.58427518425222D-05  0.36798517821906D-09
   3   2   3   1 -0.11685775056557D-04 -0.18133873115326D-09
   1   1   1   2 -0.11685853384358D-04 -0.15975683943540D-09
   2   1   1   2 -0.58424098923265D-05 -0.45753769613507D-09
   3   1   1   2 -0.58424116965359D-05 -0.21106258798710D-09
   1   2   1   2  0.22057421234964D-07  0.00000000000000D+00
   2   2   1   2  0.11027722296718D-07  0.34149452608118D-13
   3   2   1   2  0.11027741151086D-07 -0.13812672001926D-12
   1   1   2   2 -0.58429168814642D-05 -0.43949262497416D-09
   2   1   2   2 -0.11686275199029D-04 -0.19575038021527D-09
   3   1   2   2 -0.58427518425222D-05 -0.36798517821906D-09
   1   2   2   2  0.11027722296718D-07 -0.34149452608118D-13
   2   2   2   2  0.22059004979670D-07  0.00000000000000D+00
   3   2   2   2  0.11028149320893D-07 -0.19407250999931D-12
   1   1   3   2 -0.58429240628738D-05 -0.28394688858736D-09
   2   1   3   2 -0.58428022743158D-05 -0.47039219956465D-09
   3   1   3   2 -0.11685775056557D-04  0.18133873115326D-09
   1   2   3   2  0.11027741151086D-07  0.13812672001926D-12
   2   2   3   2  0.11028149320893D-07  0.19407250999931D-12
   3   2   3   2  0.22057118820816D-07  0.00000000000000D+00
 Band:    6
   1   1   1   1  0.13687468019005D-11  0.00000000000000D+00
   2   1   1   1  0.43022578998185D-12  0.28585157467669D-12
   3   1   1   1  0.87218713022873D-12 -0.73915841088117D-13
   1   2   1   1 -0.18940567268826D-11 -0.29384439912882D-12
   2   2   1   1 -0.53183811635559D-12 -0.26228838767970D-12
   3   2   1   1 -0.96434999051230D-12 -0.14176647957383D-12
   1   1   2   1  0.43022578998185D-12 -0.28585157467669D-12
   2   1   2   1  0.33296740799497D-12  0.00000000000000D+00
   3   1   2   1  0.48588003553455D-12 -0.13538974920761D-12
   1   2   2   1 -0.64303709754269D-12  0.37605137664250D-12
   2   2   2   1 -0.37681274483283D-12  0.27214223630109D-13
   3   2   2   1 -0.49519740093047D-12  0.78708563306430D-13
   1   1   3   1  0.87218713022873D-12  0.73915841088117D-13
   2   1   3   1  0.48588003553455D-12  0.13538974920761D-12
   3   1   3   1  0.10804713039191D-11  0.00000000000000D+00
   1   2   3   1 -0.11273556800770D-11 -0.99625342562592D-13
   2   2   3   1 -0.64864093515383D-12  0.43992237009508D-14
   3   2   3   1 -0.93637574182162D-12 -0.10519230677372D-12
   1   1   1   2 -0.18940567268826D-11  0.29384439912882D-12
   2   1   1   2 -0.64303709754269D-12 -0.37605137664250D-12
   3   1   1   2 -0.11273556800770D-11  0.99625342562592D-13
   1   2   1   2  0.27771765407075D-11  0.00000000000000D+00
   2   2   1   2  0.85926331425863D-12  0.38232091444051D-12
   3   2   1   2  0.13643272299324D-11  0.85918793601986D-13
   1   1   2   2 -0.53183811635559D-12  0.26228838767970D-12
   2   1   2   2 -0.37681274483283D-12 -0.27214223630109D-13
   3   1   2   2 -0.64864093515383D-12 -0.43992237009508D-14
   1   2   2   2  0.85926331425863D-12 -0.38232091444051D-12
   2   2   2   2  0.61077965526993D-12  0.00000000000000D+00
   3   2   2   2  0.69169245120109D-12 -0.69795171767373D-13
   1   1   3   2 -0.96434999051230D-12  0.14176647957383D-12
   2   1   3   2 -0.49519740093047D-12 -0.78708563306430D-13
   3   1   3   2 -0.93637574182162D-12  0.10519230677372D-12
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   3   2   3   2  0.99660165240030D-12  0.00000000000000D+00
 Band:    7
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   2   1   1   1  0.57777226732760D-12 -0.18523689846712D-12
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   3   2   3   1 -0.14608872773119D-11 -0.44049842443363D-14
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   3   2   3   2  0.21771769960835D-11  0.00000000000000D+00
 Band:    8
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   2   1   1   1 -0.34438279844757D-13 -0.10061467630402D-12
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   2   2   2   1 -0.14152834474475D-11  0.10918247391456D-12
   3   2   2   1 -0.12283714652483D-11  0.28474991893935D-12
   1   1   3   1  0.26505301470137D-12 -0.26104738666447D-13
   2   1   3   1  0.93308021851126D-12  0.16819638824734D-12
   3   1   3   1  0.98030343302992D-12  0.00000000000000D+00
   1   2   3   1 -0.85079762723347D-12  0.35940926511591D-12
   2   2   3   1 -0.12301042306072D-11 -0.16501933397023D-12
   3   2   3   1 -0.13057176119286D-11  0.10959729185944D-12
   1   1   1   2 -0.23154626768326D-11 -0.53114636644360D-12
   2   1   1   2 -0.42512774419830D-12 -0.20247813994735D-12
   3   1   1   2 -0.85079762723347D-12 -0.35940926511591D-12
   1   2   1   2  0.38723430980817D-11  0.00000000000000D+00
   2   2   1   2  0.80623825503110D-12  0.24246440825927D-12
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   3   1   2   2 -0.12301042306072D-11  0.16501933397023D-12
   1   2   2   2  0.80623825503110D-12 -0.24246440825927D-12
   2   2   2   2  0.18039499734328D-11  0.00000000000000D+00
   3   2   2   2  0.16485166902997D-11 -0.30158820566205D-12
   1   1   3   2 -0.58470510335058D-12 -0.19809178733718D-12
   2   1   3   2 -0.12283714652483D-11 -0.28474991893935D-12
   3   1   3   2 -0.13057176119286D-11 -0.10959729185944D-12
   1   2   3   2  0.15558010151764D-11 -0.17667163054816D-12
   2   2   3   2  0.16485166902997D-11  0.30158820566205D-12
   3   2   3   2  0.18194360191023D-11  0.00000000000000D+00
