PAW_PBE Br 06Sep2000
7.00000000000000
parameters from PSCTR are:
VRHFIN =Br: s2p5
LEXCH = PE
EATOM = 368.4488 eV, 27.0802 Ry
TITEL = PAW_PBE Br 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.900 partial core radius
POMASS = 79.904; ZVAL = 7.000 mass and valenz
RCORE = 2.100 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 216.285; ENMIN = 162.214 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 503.852
DEXC = 0.000
RMAX = 2.139 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.186 radius for radial grids
RDEPT = 1.890 core radius for aug-charge
Atomic configuration
10 entries
n l j E occ.
1 0 0.50 -13316.2796 2.0000
2 0 0.50 -1732.8239 2.0000
2 1 1.50 -1528.2193 6.0000
3 0 0.50 -238.0460 2.0000
3 1 1.50 -173.4609 6.0000
3 2 2.50 -66.7132 10.0000
4 0 0.50 -20.1334 2.0000
4 1 0.50 -7.8591 5.0000
4 2 2.50 -8.1635 0.0000
4 3 2.50 -8.1635 0.0000
Description
l E TYP RCUT TYP RCUT
0 -20.1333652 23 2.100
0 -21.4939478 23 2.100
1 -7.8591052 23 2.100
1 -3.1608434 23 2.100
2 -8.1634956 23 2.100
3 -1.3605826 7 2.100
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
91.4 86.8 84.5 79.9 77.6 73.1 68.7 66.6
62.3 58.2 56.3 52.4 48.7 45.2 41.8 38.6
35.6 32.8 30.1 26.5 24.2 22.1 19.2 17.5
15.9 13.7 11.8 10.6 9.08 7.73 6.56 5.55
4.68 3.93 3.28 2.74 2.13 1.76 1.35 1.10
0.830 0.620 0.458 0.334 0.241 0.171 0.120 0.752E-01
0.512E-01 0.315E-01 0.197E-01 0.141E-01 0.102E-01 0.835E-02 0.753E-02 0.730E-02
0.710E-02 0.672E-02 0.609E-02 0.527E-02 0.437E-02 0.349E-02 0.271E-02 0.200E-02
0.157E-02 0.127E-02 0.112E-02 0.105E-02 0.101E-02 0.966E-03 0.875E-03 0.750E-03
0.614E-03 0.492E-03 0.390E-03 0.337E-03 0.309E-03 0.296E-03 0.279E-03 0.252E-03
0.212E-03 0.172E-03 0.142E-03 0.124E-03 0.117E-03 0.111E-03 0.100E-03 0.841E-04
0.687E-04 0.588E-04 0.542E-04 0.515E-04 0.460E-04 0.388E-04 0.320E-04 0.286E-04
0.269E-04 0.247E-04 0.206E-04 0.173E-04
END of PSCTR-controll parameters
local part
88.8171214632094
0.65194570E+02 0.65195707E+02 0.65185436E+02 0.65168318E+02 0.65144349E+02
0.65113522E+02 0.65075822E+02 0.65031221E+02 0.64979677E+02 0.64921130E+02
0.64855503E+02 0.64782698E+02 0.64702597E+02 0.64615067E+02 0.64519956E+02
0.64417099E+02 0.64306320E+02 0.64187434E+02 0.64060244E+02 0.63924550E+02
0.63780143E+02 0.63626808E+02 0.63464323E+02 0.63292459E+02 0.63110978E+02
0.62919638E+02 0.62718186E+02 0.62506365E+02 0.62283912E+02 0.62050561E+02
0.61806040E+02 0.61550079E+02 0.61282406E+02 0.61002751E+02 0.60710846E+02
0.60406428E+02 0.60089239E+02 0.59759026E+02 0.59415545E+02 0.59058560E+02
0.58687849E+02 0.58303198E+02 0.57904411E+02 0.57491307E+02 0.57063724E+02
0.56621520E+02 0.56164574E+02 0.55692790E+02 0.55206097E+02 0.54704450E+02
0.54187831E+02 0.53656255E+02 0.53109763E+02 0.52548433E+02 0.51972373E+02
0.51381727E+02 0.50776675E+02 0.50157433E+02 0.49524255E+02 0.48877432E+02
0.48217297E+02 0.47544218E+02 0.46858603E+02 0.46160900E+02 0.45451593E+02
0.44731207E+02 0.44000302E+02 0.43259476E+02 0.42509362E+02 0.41750627E+02
0.40983974E+02 0.40210135E+02 0.39429873E+02 0.38643981E+02 0.37853276E+02
0.37058599E+02 0.36260815E+02 0.35460806E+02 0.34659470E+02 0.33857719E+02
0.33056478E+02 0.32256676E+02 0.31459250E+02 0.30665138E+02 0.29875276E+02
0.29090596E+02 0.28312023E+02 0.27540469E+02 0.26776834E+02 0.26021999E+02
0.25276825E+02 0.24542150E+02 0.23818784E+02 0.23107509E+02 0.22409072E+02
0.21724189E+02 0.21053535E+02 0.20397747E+02 0.19757420E+02 0.19133103E+02
0.18525302E+02 0.17934474E+02 0.17361027E+02 0.16805317E+02 0.16267652E+02
0.15748285E+02 0.15247418E+02 0.14765199E+02 0.14301725E+02 0.13857038E+02
0.13431129E+02 0.13023937E+02 0.12635350E+02 0.12265206E+02 0.11913296E+02
0.11579361E+02 0.11263101E+02 0.10964168E+02 0.10682177E+02 0.10416700E+02
0.10167276E+02 0.99334067E+01 0.97145656E+01 0.95101959E+01 0.93197154E+01
0.91425196E+01 0.89779840E+01 0.88254676E+01 0.86843159E+01 0.85538641E+01
0.84334399E+01 0.83223670E+01 0.82199678E+01 0.81255668E+01 0.80384933E+01
0.79580841E+01 0.78836866E+01 0.78146614E+01 0.77503844E+01 0.76902495E+01
0.76336709E+01 0.75800848E+01 0.75289516E+01 0.74797575E+01 0.74320159E+01
0.73852692E+01 0.73390896E+01 0.72930802E+01 0.72468757E+01 0.72001433E+01
0.71525827E+01 0.71039264E+01 0.70539398E+01 0.70024209E+01 0.69491999E+01
0.68941390E+01 0.68371310E+01 0.67780992E+01 0.67169959E+01 0.66538015E+01
0.65885232E+01 0.65211933E+01 0.64518683E+01 0.63806267E+01 0.63075675E+01
0.62328086E+01 0.61564849E+01 0.60787462E+01 0.59997556E+01 0.59196874E+01
0.58387256E+01 0.57570613E+01 0.56748915E+01 0.55924169E+01 0.55098404E+01
0.54273648E+01 0.53451917E+01 0.52635195E+01 0.51825420E+01 0.51024470E+01
0.50234147E+01 0.49456170E+01 0.48692155E+01 0.47943616E+01 0.47211945E+01
0.46498412E+01 0.45804157E+01 0.45130182E+01 0.44477349E+01 0.43846377E+01
0.43237838E+01 0.42652162E+01 0.42089630E+01 0.41550384E+01 0.41034420E+01
0.40541604E+01 0.40071665E+01 0.39624210E+01 0.39198724E+01 0.38794583E+01
0.38411056E+01 0.38047318E+01 0.37702458E+01 0.37375487E+01 0.37065349E+01
0.36770929E+01 0.36491066E+01 0.36224561E+01 0.35970190E+01 0.35726709E+01
0.35492871E+01 0.35267429E+01 0.35049151E+01 0.34836825E+01 0.34629272E+01
0.34425346E+01 0.34223953E+01 0.34024047E+01 0.33824644E+01 0.33624823E+01
0.33423733E+01 0.33220599E+01 0.33014722E+01 0.32805483E+01 0.32592349E+01
0.32374868E+01 0.32152674E+01 0.31925486E+01 0.31693106E+01 0.31455420E+01
0.31212392E+01 0.30964065E+01 0.30710557E+01 0.30452054E+01 0.30188810E+01
0.29921142E+01 0.29649422E+01 0.29374074E+01 0.29095566E+01 0.28814410E+01
0.28531147E+01 0.28246350E+01 0.27960609E+01 0.27674533E+01 0.27388737E+01
0.27103839E+01 0.26820457E+01 0.26539198E+01 0.26260654E+01 0.25985400E+01
0.25713985E+01 0.25446931E+01 0.25184726E+01 0.24927822E+01 0.24676631E+01
0.24431522E+01 0.24192818E+01 0.23960796E+01 0.23735684E+01 0.23517658E+01
0.23306848E+01 0.23103330E+01 0.22907133E+01 0.22718234E+01 0.22536565E+01
0.22362009E+01 0.22194409E+01 0.22033561E+01 0.21879225E+01 0.21731123E+01
0.21588945E+01 0.21452351E+01 0.21320975E+01 0.21194426E+01 0.21072300E+01
0.20954173E+01 0.20839614E+01 0.20728185E+01 0.20619443E+01 0.20512950E+01
0.20408270E+01 0.20304978E+01 0.20202658E+01 0.20100912E+01 0.19999359E+01
0.19897641E+01 0.19795421E+01 0.19692392E+01 0.19588272E+01 0.19482812E+01
0.19375792E+01 0.19267026E+01 0.19156361E+01 0.19043677E+01 0.18928888E+01
0.18811943E+01 0.18692822E+01 0.18571540E+01 0.18448142E+01 0.18322703E+01
0.18195327E+01 0.18066146E+01 0.17935315E+01 0.17803015E+01 0.17669443E+01
0.17534819E+01 0.17399374E+01 0.17263355E+01 0.17127017E+01 0.16990624E+01
0.16854444E+01 0.16718746E+01 0.16583799E+01 0.16449870E+01 0.16317219E+01
0.16186097E+01 0.16056746E+01 0.15929394E+01 0.15804255E+01 0.15681527E+01
0.15561388E+01 0.15443998E+01 0.15329496E+01 0.15218000E+01 0.15109602E+01
0.15004377E+01 0.14902371E+01 0.14803610E+01 0.14708095E+01 0.14615807E+01
0.14526702E+01 0.14440714E+01 0.14357759E+01 0.14277731E+01 0.14200506E+01
0.14125946E+01 0.14053894E+01 0.13984181E+01 0.13916626E+01 0.13851040E+01
0.13787223E+01 0.13724970E+01 0.13664074E+01 0.13604322E+01 0.13545504E+01
0.13487409E+01 0.13429833E+01 0.13372574E+01 0.13315439E+01 0.13258242E+01
0.13200809E+01 0.13142978E+01 0.13084597E+01 0.13025532E+01 0.12965661E+01
0.12904879E+01 0.12843097E+01 0.12780243E+01 0.12716263E+01 0.12651120E+01
0.12584793E+01 0.12517279E+01 0.12448593E+01 0.12378764E+01 0.12307840E+01
0.12235880E+01 0.12162961E+01 0.12089171E+01 0.12014609E+01 0.11939388E+01
0.11863626E+01 0.11787454E+01 0.11711005E+01 0.11634420E+01 0.11557842E+01
0.11481419E+01 0.11405297E+01 0.11329622E+01 0.11254538E+01 0.11180188E+01
0.11106706E+01 0.11034223E+01 0.10962861E+01 0.10892734E+01 0.10823948E+01
0.10756596E+01 0.10690763E+01 0.10626520E+01 0.10563927E+01 0.10503030E+01
0.10443863E+01 0.10386448E+01 0.10330792E+01 0.10276890E+01 0.10224723E+01
0.10174262E+01 0.10125462E+01 0.10078270E+01 0.10032621E+01 0.99884386E+00
0.99456387E+00 0.99041282E+00 0.98638067E+00 0.98245675E+00 0.97862988E+00
0.97488844E+00 0.97122054E+00 0.96761406E+00 0.96405685E+00 0.96053675E+00
0.95704179E+00 0.95356025E+00 0.95008076E+00 0.94659243E+00 0.94308494E+00
0.93954862E+00 0.93597453E+00 0.93235453E+00 0.92868136E+00 0.92494868E+00
0.92115110E+00 0.91728423E+00 0.91334471E+00 0.90933021E+00 0.90523945E+00
0.90107218E+00 0.89682920E+00 0.89251228E+00 0.88812419E+00 0.88366861E+00
0.87915013E+00 0.87457411E+00 0.86994671E+00 0.86527473E+00 0.86056560E+00
0.85582726E+00 0.85106808E+00 0.84629677E+00 0.84152234E+00 0.83675391E+00
0.83200073E+00 0.82727199E+00 0.82257682E+00 0.81792413E+00 0.81332255E+00
0.80878036E+00 0.80430540E+00 0.79990499E+00 0.79558586E+00 0.79135412E+00
0.78721520E+00 0.78317377E+00 0.77923376E+00 0.77539827E+00 0.77166962E+00
0.76804926E+00 0.76453782E+00 0.76113509E+00 0.75784002E+00 0.75465076E+00
0.75156466E+00 0.74857833E+00 0.74568765E+00 0.74288784E+00 0.74017351E+00
0.73753872E+00 0.73497703E+00 0.73248157E+00 0.73004513E+00 0.72766019E+00
0.72531904E+00 0.72301380E+00 0.72073657E+00 0.71847940E+00 0.71623447E+00
0.71399409E+00 0.71175081E+00 0.70949747E+00 0.70722727E+00 0.70493384E+00
0.70261129E+00 0.70025422E+00 0.69785785E+00 0.69541795E+00 0.69293097E+00
0.69039400E+00 0.68780481E+00 0.68516186E+00 0.68246431E+00 0.67971203E+00
0.67690556E+00 0.67404614E+00 0.67113566E+00 0.66817663E+00 0.66517218E+00
0.66212599E+00 0.65904226E+00 0.65592564E+00 0.65278121E+00 0.64961443E+00
0.64643103E+00 0.64323701E+00 0.64003856E+00 0.63684197E+00 0.63365363E+00
0.63047990E+00 0.62732710E+00 0.62420140E+00 0.62110883E+00 0.61805514E+00
0.61504580E+00 0.61208592E+00 0.60918025E+00 0.60633307E+00 0.60354822E+00
0.60082900E+00 0.59817822E+00 0.59559811E+00 0.59309035E+00 0.59065604E+00
0.58829569E+00 0.58600921E+00 0.58379595E+00 0.58165468E+00 0.57958362E+00
0.57758044E+00 0.57564231E+00 0.57376594E+00 0.57194760E+00 0.57018314E+00
0.56846809E+00 0.56679763E+00 0.56516673E+00 0.56357010E+00 0.56200230E+00
0.56045781E+00 0.55893101E+00 0.55741630E+00 0.55590813E+00 0.55440103E+00
0.55288971E+00 0.55136906E+00 0.54983422E+00 0.54828065E+00 0.54670410E+00
0.54510071E+00 0.54346703E+00 0.54180002E+00 0.54009708E+00 0.53835610E+00
0.53657544E+00 0.53475398E+00 0.53289106E+00 0.53098655E+00 0.52904082E+00
0.52705473E+00 0.52502960E+00 0.52296723E+00 0.52086985E+00 0.51874009E+00
0.51658099E+00 0.51439590E+00 0.51218850E+00 0.50996273E+00 0.50772276E+00
0.50547297E+00 0.50321786E+00 0.50096205E+00 0.49871019E+00 0.49646698E+00
0.49423707E+00 0.49202500E+00 0.48983523E+00 0.48767203E+00 0.48553947E+00
0.48344136E+00 0.48138125E+00 0.47936237E+00 0.47738761E+00 0.47545951E+00
0.47358020E+00 0.47175143E+00 0.46997454E+00 0.46825043E+00 0.46657958E+00
0.46496203E+00 0.46339739E+00 0.46188486E+00 0.46042320E+00 0.45901080E+00
0.45764565E+00 0.45632539E+00 0.45504734E+00 0.45380850E+00 0.45260561E+00
0.45143517E+00 0.45029349E+00 0.44917667E+00 0.44808073E+00 0.44700157E+00
0.44593503E+00 0.44487695E+00 0.44382318E+00 0.44276965E+00 0.44171239E+00
0.44064757E+00 0.43957151E+00 0.43848079E+00 0.43737217E+00 0.43624273E+00
0.43508979E+00 0.43391104E+00 0.43270444E+00 0.43146834E+00 0.43020143E+00
0.42890277E+00 0.42757179E+00 0.42620832E+00 0.42481254E+00 0.42338500E+00
0.42192664E+00 0.42043872E+00 0.41892284E+00 0.41738094E+00 0.41581521E+00
0.41422813E+00 0.41262243E+00 0.41100103E+00 0.40936706E+00 0.40772378E+00
0.40607458E+00 0.40442295E+00 0.40277241E+00 0.40112651E+00 0.39948880E+00
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0.31151280E+00 0.31069224E+00 0.30990028E+00 0.30913592E+00 0.30839793E+00
0.30768489E+00 0.30699518E+00 0.30632701E+00 0.30567845E+00 0.30504740E+00
0.30443168E+00 0.30382899E+00 0.30323696E+00 0.30265318E+00 0.30207521E+00
0.30150059E+00 0.30092690E+00 0.30035176E+00 0.29977284E+00 0.29918792E+00
0.29859487E+00 0.29799170E+00 0.29737654E+00 0.29674771E+00 0.29610369E+00
0.29544314E+00 0.29476492E+00 0.29406809E+00 0.29335195E+00 0.29261598E+00
0.29185992E+00 0.29108371E+00 0.29028753E+00 0.28947175E+00 0.28863699E+00
0.28778405E+00 0.28691392E+00 0.28602780E+00 0.28512704E+00 0.28421315E+00
0.28328777E+00 0.28235269E+00 0.28140978E+00 0.28046102E+00 0.27950844E+00
0.27855412E+00 0.27760019E+00 0.27664877E+00 0.27570196E+00 0.27476185E+00
0.27383045E+00 0.27290971E+00 0.27200150E+00 0.27110755E+00 0.27022950E+00
0.26936884E+00 0.26852691E+00 0.26770489E+00 0.26690378E+00 0.26612441E+00
0.26536742E+00 0.26463327E+00 0.26392219E+00 0.26323426E+00 0.26256932E+00
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0.25655408E+00 0.25609194E+00 0.25563669E+00 0.25518645E+00 0.25473933E+00
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0.16287468E+00 0.16259930E+00 0.16231749E+00 0.16202887E+00 0.16173316E+00
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.20905139E-04 0.19882904E-04 0.18719526E-04 0.17427410E-04 0.16019744E-04
0.14510378E-04 0.12913695E-04 0.11244488E-04 0.95178286E-05 0.77489423E-05
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0.41943977E-05 0.46232986E-05 0.50072936E-05 0.53440363E-05 0.56316020E-05
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0.30467858E-05 0.28707103E-05 0.26740050E-05 0.24585757E-05 0.22264508E-05
0.19797625E-05 0.17207286E-05 0.14516328E-05 0.11748058E-05 0.89260517E-06
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0.11429361E-05 0.98540270E-06 0.82205709E-06 0.65430122E-06 0.48355326E-06
0.31123595E-06 0.13876508E-06 -0.32461881E-07 -0.20107672E-06 -0.36575116E-06
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0.68798761E-06 0.58827621E-06 0.48507095E-06 0.37925097E-06 0.27170530E-06
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0.30126086E-06 0.37759335E-06 0.44994129E-06 0.51776824E-06 0.58058078E-06
0.63793195E-06 0.68942431E-06 0.73471249E-06 0.77350542E-06 0.80556795E-06
0.83072209E-06 0.84884779E-06 0.85988315E-06 0.86382423E-06 0.86072444E-06
0.85069333E-06 0.83389511E-06 0.81054662E-06 0.78091498E-06 0.74531481E-06
0.70410516E-06 0.65768605E-06 0.60649478E-06 0.55100195E-06 0.49170727E-06
0.42913519E-06 0.36383038E-06 0.29635310E-06 0.22727451E-06 0.15717192E-06
0.86624046E-07 0.16206398E-07 -0.53513388E-07 -0.12198000E-06 -0.18865478E-06
atomic pseudo charge-density
0.70000000E+01 0.69879430E+01 0.69519117E+01 0.68923219E+01 0.68098552E+01
0.67054425E+01 0.65802418E+01 0.64356114E+01 0.62730794E+01 0.60943109E+01
0.59010743E+01 0.56952071E+01 0.54785826E+01 0.52530793E+01 0.50205516E+01
0.47828053E+01 0.45415748E+01 0.42985056E+01 0.40551392E+01 0.38129029E+01
0.35731013E+01 0.33369128E+01 0.31053873E+01 0.28794470E+01 0.26598893E+01
0.24473908E+01 0.22425134E+01 0.20457104E+01 0.18573339E+01 0.16776427E+01
0.15068101E+01 0.13449316E+01 0.11920334E+01 0.10480794E+01 0.91297867E+00
0.78659285E+00 0.66874217E+00 0.55921186E+00 0.45775772E+00 0.36411134E+00
0.27798490E+00 0.19907542E+00 0.12706870E+00 0.61642815E-01 0.24711933E-02
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0.14819572E-02 0.15276552E-02 0.15328839E-02 0.15030415E-02 0.14431771E-02
0.13579962E-02 0.12518677E-02 0.11288309E-02 0.99260409E-03 0.84659373E-03
0.69390411E-03 0.53734771E-03 0.37945601E-03 0.22249078E-03 0.68455693E-04
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0.19423442E-03 0.23545930E-03 0.27248948E-03 0.30524822E-03 0.33369613E-03
0.35782951E-03 0.37767855E-03 0.39330536E-03 0.40480184E-03 0.41228754E-03
0.41590730E-03 0.41582891E-03 0.41224070E-03 0.40534911E-03 0.39537618E-03
0.38255717E-03 0.36713809E-03 0.34937331E-03 0.32952325E-03 0.30785212E-03
0.28462568E-03 0.26010919E-03 0.23456541E-03 0.20825269E-03 0.18142324E-03
0.15432145E-03 0.12718242E-03 0.10023058E-03 0.73678455E-04 0.47725576E-04
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0.79760808E-04 0.83903165E-04 0.87181571E-04 0.89600617E-04 0.91171751E-04
0.91912937E-04 0.91848277E-04 0.91007595E-04 0.89425991E-04 0.87143373E-04
0.84203963E-04 0.80655789E-04 0.76550163E-04 0.71941150E-04 0.66885039E-04
0.61439810E-04 0.55664604E-04 0.49619209E-04 0.43363551E-04 0.36957208E-04
0.30458935E-04 0.23926221E-04 0.17414867E-04 0.10978585E-04 0.46686399E-05
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0.34453777E-05 0.67362367E-05 0.98699580E-05 0.12824939E-04 0.15581718E-04
0.18123072E-04 0.20434089E-04 0.22502226E-04 0.24317339E-04 0.25871694E-04
0.27159966E-04 0.28179205E-04 0.28928792E-04 0.29410379E-04 0.29627804E-04
0.29587001E-04 0.29295882E-04 0.28764221E-04 0.28003517E-04 0.27026845E-04
0.25848709E-04 0.24484875E-04 0.22952205E-04 0.21268490E-04 0.19452269E-04
0.17522662E-04 0.15499187E-04 0.13401591E-04 0.11249681E-04 0.90631540E-05
0.68614391E-05 0.46635434E-05 0.24879056E-05 0.35225904E-06 -0.17264958E-05
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0.33811188E-05 0.45356876E-05 0.56217062E-05 0.66317749E-05 0.75593248E-05
0.83986515E-05 0.91449402E-05 0.97942833E-05 0.10343689E-04 0.10791084E-04
0.11135306E-04 0.11376091E-04 0.11514051E-04 0.11550648E-04 0.11488160E-04
0.11329641E-04 0.11078873E-04 0.10740320E-04 0.10319072E-04 0.98207835E-05
0.92516169E-05 0.86181736E-05 0.79274298E-05 0.71866685E-05 0.64034100E-05
0.55853437E-05 0.47402588E-05 0.38759769E-05 0.30002855E-05 0.21208736E-05
0.12452697E-05 0.38078259E-06 -0.46555423E-06 -0.12870349E-05 -0.20773292E-05
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17.9523968914998 T
Non local Part
0 2 1.13171527465902
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6.22743050209229
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-0.54408356E-01 0.39141674E+00 0.77614483E+00 0.10931275E+01 0.13385421E+01
0.15112567E+01 0.16126229E+01 0.16462103E+01 0.16174954E+01 0.15335154E+01
0.14025039E+01 0.12335179E+01 0.10360703E+01 0.81977781E+00 0.59403453E+00
Real Space Part
-0.71245018E+03 -0.71197620E+03 -0.71055551E+03 -0.70819200E+03 -0.70489207E+03
-0.70066462E+03 -0.69552105E+03 -0.68947511E+03 -0.68254290E+03 -0.67474272E+03
-0.66609503E+03 -0.65662228E+03 -0.64634883E+03 -0.63530084E+03 -0.62350610E+03
-0.61099395E+03 -0.59779511E+03 -0.58394156E+03 -0.56946643E+03 -0.55440385E+03
-0.53878881E+03 -0.52265710E+03 -0.50604513E+03 -0.48898987E+03 -0.47152872E+03
-0.45369944E+03 -0.43554004E+03 -0.41708875E+03 -0.39838389E+03 -0.37946387E+03
-0.36036711E+03 -0.34113198E+03 -0.32179680E+03 -0.30239980E+03 -0.28297908E+03
-0.26357262E+03 -0.24421824E+03 -0.22495361E+03 -0.20581623E+03 -0.18684344E+03
-0.16807241E+03 -0.14954010E+03 -0.13128332E+03 -0.11333863E+03 -0.95742408E+02
-0.78530752E+02 -0.61739481E+02 -0.45404081E+02 -0.29559641E+02 -0.14240786E+02
0.51841511E+00 0.14684555E+02 0.28225012E+02 0.41108092E+02 0.53303199E+02
0.64781014E+02 0.75513707E+02 0.85475169E+02 0.94641256E+02 0.10299007E+03
0.11050223E+03 0.11716122E+03 0.12295363E+03 0.12786957E+03 0.13190293E+03
0.13505175E+03 0.13731853E+03 0.13871050E+03 0.13923996E+03 0.13892445E+03
0.13778702E+03 0.13585634E+03 0.13316681E+03 0.12975857E+03 0.12567745E+03
0.12097485E+03 0.11570746E+03 0.10993700E+03 0.10372976E+03 0.97156087E+02
0.90289821E+02 0.83207566E+02 0.75987930E+02 0.68710711E+02 0.61455982E+02
0.54303190E+02 0.47330191E+02 0.40612306E+02 0.34221387E+02 0.28224903E+02
0.22685100E+02 0.17658213E+02 0.13193751E+02 0.93339181E+01 0.61130734E+01
0.35574515E+01 0.16848227E+01 0.50139276E+00 0.24576569E-01 0.00000000E+00
Non local Part
1 2 1.13171527465902
2.18509687567675 2.77620619847950 2.77620619847950
3.54115216958342
Reciprocal Space Part
0.00000000E+00 0.41951004E+01 0.82972570E+01 0.12215403E+02 0.15862184E+02
0.19155715E+02 0.22021222E+02 0.24392526E+02 0.26213353E+02 0.27438421E+02
0.28034309E+02 0.27980062E+02 0.27267546E+02 0.25901528E+02 0.23899491E+02
0.21291192E+02 0.18117969E+02 0.14431814E+02 0.10294243E+02 0.57749755E+01
0.95047163E+00 -0.40976571E+01 -0.92843167E+01 -0.14522646E+02 -0.19725743E+02
-0.24808357E+02 -0.29688524E+02 -0.34289104E+02 -0.38539180E+02 -0.42375312E+02
-0.45742607E+02 -0.48595590E+02 -0.50898860E+02 -0.52627529E+02 -0.53767430E+02
-0.54315102E+02 -0.54277555E+02 -0.53671831E+02 -0.52524364E+02 -0.50870176E+02
-0.48751916E+02 -0.46218775E+02 -0.43325301E+02 -0.40130149E+02 -0.36694786E+02
-0.33082192E+02 -0.29355569E+02 -0.25577109E+02 -0.21806823E+02 -0.18101468E+02
-0.14513588E+02 -0.11090685E+02 -0.78745371E+01 -0.49006633E+01 -0.21979517E+01
0.21155527E+00 0.23127171E+01 0.40972010E+01 0.55632454E+01 0.67152932E+01
0.75635102E+01 0.81232049E+01 0.84141679E+01 0.84599508E+01 0.82871041E+01
0.79243938E+01 0.74020172E+01 0.67508348E+01 0.60016375E+01 0.51844621E+01
0.43279713E+01 0.34589068E+01 0.26016262E+01 0.17777287E+01 0.10057737E+01
0.30109317E+00 -0.32430314E+00 -0.86173370E+00 -0.13057680E+01 -0.16540733E+01
-0.19071951E+01 -0.20682804E+01 -0.21427555E+01 -0.21379702E+01 -0.20628193E+01
-0.19273534E+01 -0.17423902E+01 -0.15191370E+01 -0.12688331E+01 -0.10024208E+01
-0.73025261E+00 -0.46183842E+00 -0.20563898E+00 0.31093746E-01 0.24242747E+00
0.42381233E+00 0.57209736E+00 0.68550367E+00 0.76355836E+00 0.80699416E+00
Real Space Part
0.00000000E+00 -0.78674991E+01 -0.15720231E+02 -0.23543342E+02 -0.31321811E+02
-0.39040370E+02 -0.46683430E+02 -0.54235023E+02 -0.61678750E+02 -0.68997740E+02
-0.76174627E+02 -0.83191541E+02 -0.90030115E+02 -0.96671509E+02 -0.10309645E+03
-0.10928529E+03 -0.11521807E+03 -0.12087464E+03 -0.12623473E+03 -0.13127807E+03
-0.13598454E+03 -0.14033431E+03 -0.14430798E+03 -0.14788673E+03 -0.15105251E+03
-0.15378819E+03 -0.15607773E+03 -0.15790636E+03 -0.15926074E+03 -0.16012914E+03
-0.16050159E+03 -0.16037002E+03 -0.15972845E+03 -0.15857308E+03 -0.15690245E+03
-0.15471756E+03 -0.15202193E+03 -0.14882173E+03 -0.14512584E+03 -0.14094592E+03
-0.13629641E+03 -0.13119463E+03 -0.12566068E+03 -0.11971755E+03 -0.11339096E+03
-0.10670941E+03 -0.99704033E+02 -0.92408527E+02 -0.84859024E+02 -0.77093944E+02
-0.69153817E+02 -0.61081093E+02 -0.52919905E+02 -0.44715830E+02 -0.36515598E+02
-0.28366792E+02 -0.20317515E+02 -0.12416025E+02 -0.47103525E+01 0.27521082E+01
0.99250301E+01 0.16763603E+02 0.23224999E+02 0.29268845E+02 0.34857703E+02
0.39957552E+02 0.44538258E+02 0.48574030E+02 0.52043850E+02 0.54931872E+02
0.57227781E+02 0.58927089E+02 0.60031382E+02 0.60548477E+02 0.60492513E+02
0.59883956E+02 0.58749485E+02 0.57121796E+02 0.55039311E+02 0.52545751E+02
0.49689639E+02 0.46523697E+02 0.43104129E+02 0.39489877E+02 0.35741741E+02
0.31921522E+02 0.28091062E+02 0.24311318E+02 0.20641410E+02 0.17137698E+02
0.13852904E+02 0.10835295E+02 0.81279140E+01 0.57679528E+01 0.37861628E+01
0.22064620E+01 0.10455823E+01 0.31138700E+00 0.13079284E-01 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 -0.29570920E+01 -0.58452685E+01 -0.85970236E+01 -0.11147641E+02
-0.13436512E+02 -0.15408368E+02 -0.17014396E+02 -0.18213214E+02 -0.18971691E+02
-0.19265593E+02 -0.19080030E+02 -0.18409718E+02 -0.17259029E+02 -0.15641852E+02
-0.13581241E+02 -0.11108893E+02 -0.82644390E+01 -0.50945833E+01 -0.16521072E+01
0.20052439E+01 0.58159611E+01 0.97160335E+01 0.13640243E+02 0.17523466E+02
0.21301950E+02 0.24914541E+02 0.28303837E+02 0.31417242E+02 0.34207896E+02
0.36635480E+02 0.38666853E+02 0.40276544E+02 0.41447057E+02 0.42169026E+02
0.42441177E+02 0.42270141E+02 0.41670106E+02 0.40662315E+02 0.39274446E+02
0.37539869E+02 0.35496818E+02 0.33187478E+02 0.30657036E+02 0.27952688E+02
0.25122652E+02 0.22215195E+02 0.19277685E+02 0.16355718E+02 0.13492299E+02
0.10727129E+02 0.80959759E+01 0.56301686E+01 0.33562018E+01 0.12954635E+01
-0.53591563E+00 -0.21270931E+01 -0.34724309E+01 -0.45713027E+01 -0.54278041E+01
-0.60503747E+01 -0.64513463E+01 -0.66464311E+01 -0.66541647E+01 -0.64953186E+01
-0.61922990E+01 -0.57685443E+01 -0.52479384E+01 -0.46542496E+01 -0.40106104E+01
-0.33390444E+01 -0.26600532E+01 -0.19922652E+01 -0.13521550E+01 -0.75383301E+00
-0.20890812E+00 0.27357945E+00 0.68715670E+00 0.10278530E+01 0.12940773E+01
0.14864450E+01 0.16075609E+01 0.16617693E+01 0.16548767E+01 0.15938596E+01
0.14865641E+01 0.13414059E+01 0.11670805E+01 0.97228800E+00 0.76548190E+00
0.55464433E+00 0.34709395E+00 0.14932855E+00 -0.33095577E-01 -0.19564678E+00
-0.33486420E+00 -0.44836832E+00 -0.53483827E+00 -0.59395913E+00 -0.62634301E+00
Real Space Part
0.00000000E+00 0.59739038E+01 0.11937812E+02 0.17881649E+02 0.23795176E+02
0.29667921E+02 0.35489105E+02 0.41247584E+02 0.46931792E+02 0.52529709E+02
0.58028822E+02 0.63416116E+02 0.68678070E+02 0.73800669E+02 0.78769435E+02
0.83569460E+02 0.88185473E+02 0.92601900E+02 0.96802952E+02 0.10077272E+03
0.10449527E+03 0.10795478E+03 0.11113564E+03 0.11402259E+03 0.11660086E+03
0.11885632E+03 0.12077558E+03 0.12234618E+03 0.12355670E+03 0.12439693E+03
0.12485796E+03 0.12493235E+03 0.12461425E+03 0.12389948E+03 0.12278571E+03
0.12127247E+03 0.11936132E+03 0.11705587E+03 0.11436188E+03 0.11128729E+03
0.10784229E+03 0.10403931E+03 0.99893049E+02 0.95420457E+02 0.90640732E+02
0.85575267E+02 0.80247597E+02 0.74683324E+02 0.68910025E+02 0.62957139E+02
0.56855833E+02 0.50638848E+02 0.44340326E+02 0.37995613E+02 0.31641041E+02
0.25313690E+02 0.19051125E+02 0.12891117E+02 0.68713368E+01 0.10290369E+01
-0.45992867E+01 -0.99782487E+01 -0.15073940E+02 -0.19854300E+02 -0.24289497E+02
-0.28352306E+02 -0.32018483E+02 -0.35267121E+02 -0.38080999E+02 -0.40446893E+02
-0.42355864E+02 -0.43803501E+02 -0.44790112E+02 -0.45320863E+02 -0.45405853E+02
-0.45060124E+02 -0.44303584E+02 -0.43160860E+02 -0.41661084E+02 -0.39837557E+02
-0.37727381E+02 -0.35370988E+02 -0.32811590E+02 -0.30094602E+02 -0.27266966E+02
-0.24376481E+02 -0.21471058E+02 -0.18598004E+02 -0.15803274E+02 -0.13130760E+02
-0.10621594E+02 -0.83135181E+01 -0.62402771E+01 -0.44311263E+01 -0.29103671E+01
-0.16970346E+01 -0.80461696E+00 -0.23975087E+00 -0.10071765E-01 0.00000000E+00
Non local Part
2 1 1.13171527465902
2.52698029038371
Reciprocal Space Part
0.00000000E+00 0.16650390E-01 0.66290759E-01 0.14798664E+00 0.26020430E+00
0.40083819E+00 0.56725283E+00 0.75633443E+00 0.96455172E+00 0.11880247E+01
0.14225997E+01 0.16639296E+01 0.19075569E+01 0.21489985E+01 0.23838300E+01
0.26077683E+01 0.28167503E+01 0.30070062E+01 0.31751264E+01 0.33181205E+01
0.34334671E+01 0.35191532E+01 0.35737041E+01 0.35962013E+01 0.35862894E+01
0.35441725E+01 0.34705985E+01 0.33668347E+01 0.32346323E+01 0.30761835E+01
0.28940699E+01 0.26912056E+01 0.24707748E+01 0.22361659E+01 0.19909034E+01
0.17385794E+01 0.14827858E+01 0.12270486E+01 0.97476555E+00 0.72914892E+00
0.49317344E+00 0.26953114E+00 0.60593396E-01 -0.13161914E+00 -0.30545849E+00
-0.45966290E+00 -0.59336219E+00 -0.70607489E+00 -0.79769784E+00 -0.86848855E+00
-0.91904114E+00 -0.95025663E+00 -0.96330848E+00 -0.95960428E+00 -0.94074473E+00
-0.90848079E+00 -0.86467011E+00 -0.81123375E+00 -0.75011403E+00 -0.68323449E+00
-0.61246262E+00 -0.53957618E+00 -0.46623354E+00 -0.39394853E+00 -0.32407011E+00
-0.25776706E+00 -0.19601766E+00 -0.13960434E+00 -0.89113202E-01 -0.44937902E-01
-0.72877475E-02 0.23800610E-01 0.48448340E-01 0.66917038E-01 0.79589375E-01
0.86948382E-01 0.89555991E-01 0.88031412E-01 0.83029890E-01 0.75222362E-01
0.65276451E-01 0.53839195E-01 0.41521819E-01 0.28886788E-01 0.16437314E-01
0.46093990E-02 -0.62335744E-02 -0.15803755E-01 -0.23889360E-01 -0.30353015E-01
-0.35128116E-01 -0.38213478E-01 -0.39666565E-01 -0.39595606E-01 -0.38150919E-01
-0.35515760E-01 -0.31897003E-01 -0.27515954E-01 -0.22599538E-01 -0.17372125E-01
Real Space Part
0.00000000E+00 -0.74649033E-02 -0.29746595E-01 -0.66507596E-01 -0.11719066E+00
-0.18102654E+00 -0.25704458E+00 -0.34408617E+00 -0.44082056E+00 -0.54576304E+00
-0.65729491E+00 -0.77368523E+00 -0.89311373E+00 -0.10136946E+01 -0.11335011E+01
-0.12505897E+01 -0.13630252E+01 -0.14689040E+01 -0.15663776E+01 -0.16536747E+01
-0.17291216E+01 -0.17911615E+01 -0.18383720E+01 -0.18694801E+01 -0.18833758E+01
-0.18791230E+01 -0.18559692E+01 -0.18133512E+01 -0.17509008E+01 -0.16684461E+01
-0.15660128E+01 -0.14438215E+01 -0.13022848E+01 -0.11420014E+01 -0.96374929E+00
-0.76847660E+00 -0.55729203E+00 -0.33145338E+00 -0.92355202E-01 0.15848442E+00
0.41943796E+00 0.68878310E+00 0.96471789E+00 0.12453763E+01 0.15288440E+01
0.18131742E+01 0.20964035E+01 0.23765679E+01 0.26517183E+01 0.29199359E+01
0.31793473E+01 0.34281390E+01 0.36645720E+01 0.38869949E+01 0.40938574E+01
0.42837227E+01 0.44552789E+01 0.46073505E+01 0.47389079E+01 0.48490773E+01
0.49371486E+01 0.50025828E+01 0.50450182E+01 0.50642750E+01 0.50603593E+01
0.50334650E+01 0.49839748E+01 0.49124590E+01 0.48196728E+01 0.47065524E+01
0.45742081E+01 0.44239165E+01 0.42571103E+01 0.40753658E+01 0.38803891E+01
0.36740005E+01 0.34581160E+01 0.32347283E+01 0.30058863E+01 0.27736725E+01
0.25401807E+01 0.23074922E+01 0.20776521E+01 0.18526461E+01 0.16343768E+01
0.14246421E+01 0.12251149E+01 0.10373227E+01 0.86263227E+00 0.70223361E+00
0.55712866E+00 0.42812211E+00 0.31581410E+00 0.22059824E+00 0.14265968E+00
0.81980184E-01 0.38341865E-01 0.11268509E-01 0.55051944E-03 0.00000000E+00
PAW radial sets
363 1.01784137742840
(5E20.12)
augmentation charges (non sperical)
-0.464905897438E+00 -0.481319726453E+00 -0.207343540534E+00 -0.272768385282E+00 -0.945544737097E-01
-0.481319726453E+00 -0.498338918011E+00 -0.215193507016E+00 -0.283036524495E+00 -0.984611643358E-01
-0.207343540534E+00 -0.215193507016E+00 -0.926162455338E-01 -0.120465110027E+00 -0.442209531154E-01
-0.272768385282E+00 -0.283036524495E+00 -0.120465110027E+00 -0.156795811976E+00 -0.568867768312E-01
-0.945544737097E-01 -0.984611643358E-01 -0.442209531154E-01 -0.568867768312E-01 -0.654878894678E-02
uccopancies in atom
0.200000000328E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.166666667011E+01 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
grid
0.500586163656E-04 0.516863976889E-04 0.533671103999E-04 0.551024756954E-04 0.568942707412E-04
0.587443304919E-04 0.606545495703E-04 0.626268842077E-04 0.646633542472E-04 0.667660452120E-04
0.689371104413E-04 0.711787732958E-04 0.734933294341E-04 0.758831491639E-04 0.783506798694E-04
0.808984485177E-04 0.835290642465E-04 0.862452210363E-04 0.890497004689E-04 0.919453745763E-04
0.949352087819E-04 0.980222649371E-04 0.101209704457E-03 0.104500791559E-03 0.107898896603E-03
0.111407499545E-03 0.115030193503E-03 0.118770688430E-03 0.122632814921E-03 0.126620528131E-03
0.130737911827E-03 0.134989182568E-03 0.139378694028E-03 0.143910941451E-03 0.148590566253E-03
0.153422360779E-03 0.158411273210E-03 0.163562412627E-03 0.168881054247E-03 0.174372644824E-03
0.180042808228E-03 0.185897351199E-03 0.191942269303E-03 0.198183753063E-03 0.204628194305E-03
0.211282192699E-03 0.218152562521E-03 0.225246339630E-03 0.232570788674E-03 0.240133410528E-03
0.247941949979E-03 0.256004403653E-03 0.264329028207E-03 0.272924348784E-03 0.281799167743E-03
0.290962573676E-03 0.300423950709E-03 0.310192988120E-03 0.320279690256E-03 0.330694386783E-03
0.341447743260E-03 0.352550772063E-03 0.364014843664E-03 0.375851698274E-03 0.388073457866E-03
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aepotential
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core charge-density
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0.109163934229E+01 0.115518925018E+01 0.122222867896E+01 0.129292921902E+01 0.136746896586E+01
0.144603257016E+01 0.152881126407E+01 0.161600286027E+01 0.170781172046E+01 0.180444868972E+01
0.190613099256E+01 0.201308208660E+01 0.212553146932E+01 0.224371443301E+01 0.236787176293E+01
0.249824937329E+01 0.263509787540E+01 0.277867207203E+01 0.292923037195E+01 0.308703411810E+01
0.325234682294E+01 0.342543330411E+01 0.360655871357E+01 0.379598745314E+01 0.399398196954E+01
0.420080142191E+01 0.441670021504E+01 0.464192639154E+01 0.487671987687E+01 0.512131057130E+01
0.537591628350E+01 0.564074050139E+01 0.591596999660E+01 0.620177226002E+01 0.649829276744E+01
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0.126828463347E+02 0.131462242089E+02 0.136152347731E+02 0.140889322723E+02 0.145662803384E+02
0.150461507891E+02 0.155273231443E+02 0.160084849583E+02 0.164882330760E+02 0.169650759171E+02
0.174374369005E+02 0.179036591157E+02 0.183620113481E+02 0.188106955630E+02 0.192478559427E+02
0.196715895641E+02 0.200799587926E+02 0.204710054501E+02 0.208427667976E+02 0.211932933486E+02
0.215206685022E+02 0.218230299551E+02 0.220985928127E+02 0.223456742829E+02 0.225627197898E+02
0.227483302974E+02 0.229012905832E+02 0.230205981444E+02 0.231054923670E+02 0.231554835272E+02
0.231703811398E+02 0.231503211117E+02 0.230957911036E+02 0.230076534593E+02 0.228871650161E+02
0.227359930811E+02 0.225562268345E+02 0.223503834155E+02 0.221214079537E+02 0.218726668361E+02
0.216079335459E+02 0.213313664816E+02 0.210474782536E+02 0.207610960773E+02 0.204773130228E+02
0.202014300488E+02 0.199388889392E+02 0.196951964727E+02 0.194758403843E+02 0.192861979223E+02
0.191314380549E+02 0.190164186623E+02 0.189455802236E+02 0.189228379556E+02 0.189514743901E+02
0.190340347820E+02 0.191722278991E+02 0.193668349405E+02 0.196176294605E+02 0.199233112330E+02
0.202814569678E+02 0.206884906675E+02 0.211396761899E+02 0.216291342440E+02 0.221498855996E+02
0.226939217549E+02 0.232523037010E+02 0.238152887722E+02 0.243724848784E+02 0.249130306658E+02
0.254257993480E+02 0.258996230993E+02 0.263235340460E+02 0.266870170497E+02 0.269802687080E+02
0.271944563127E+02 0.273219699458E+02 0.273566604812E+02 0.272940560227E+02 0.271315492748E+02
0.268685485358E+02 0.265065854410E+02 0.260493732951E+02 0.255028108039E+02 0.248749272820E+02
0.241757669260E+02 0.234172115173E+02 0.226127428930E+02 0.217771486653E+02 0.209261768937E+02
0.200761476404E+02 0.192435314591E+02 0.184445067316E+02 0.176945092601E+02 0.170077884635E+02
0.163969848131E+02 0.158727427011E+02 0.154433718701E+02 0.151145689027E+02 0.148892092323E+02
0.147672184081E+02 0.147455317061E+02 0.148181505554E+02 0.149763022553E+02 0.152087039328E+02
0.155019206315E+02 0.158407968139E+02 0.162089371362E+02 0.165892162816E+02 0.169643023116E+02
0.173171791246E+02 0.176316520986E+02 0.178928194239E+02 0.180874915646E+02 0.182045429745E+02
0.182351834623E+02 0.181731408173E+02 0.180147509833E+02 0.177589565881E+02 0.174072188027E+02
0.169633509785E+02 0.164332852886E+02 0.158247855589E+02 0.151471206386E+02 0.144107130348E+02
0.136267772255E+02 0.128069611463E+02 0.119630029505E+02 0.111064134021E+02 0.102481923441E+02
0.939858565795E+01 0.856688698061E+01 0.776128696172E+01 0.698877040271E+01 0.625506052623E+01
0.556460741949E+01 0.492061714735E+01 0.432511577820E+01 0.377904156908E+01 0.328235791766E+01
0.283417915382E+01 0.243290192620E+01 0.207633673395E+01 0.176183678522E+01 0.148642357262E+01
0.124690863660E+01 0.104000850012E+01 0.862446951125E+00 0.711037777934E+00 0.582745895641E+00
0.474728173117E+00 0.384357363266E+00 0.309234137658E+00 0.247190411394E+00 0.196286239608E+00
0.154801888116E+00 0.121226334890E+00 0.942432701862E-01 0.727155161229E-01 0.556686405096E-01
0.422743915352E-01 0.318344385616E-01 0.237647777018E-01 0.175810532531E-01 0.128849579580E-01
0.935180535231E-02 0.671931346473E-02 0.477759834740E-02 0.336034562752E-02 0.233710624107E-02
0.160664685406E-02 0.109127479230E-02 0.732050550852E-03 0.484797426387E-03 0.316817002119E-03
0.204220734648E-03 0.129791408836E-03 0.812933932976E-04 0.501570868632E-04 0.304703052850E-04
0.182172339645E-04 0.107136033722E-04 0.619460910697E-05 0.351953456978E-05 0.196384056198E-05
0.107552752749E-05 0.577780856145E-06 0.304263699821E-06 0.156959900003E-06 0.792633833704E-07
0.391546881080E-07 0.189057175082E-07 0.891582646639E-08 0.410336831971E-08 0.184150280840E-08
0.805176746122E-09 0.342706563161E-09 0.141867392640E-09 0.570662154596E-10 0.222848311907E-10
0.844034643472E-11 0.309747119588E-11 0.110030613443E-11 0.377945450387E-12 0.125397878572E-12
0.401437701100E-13 0.123856537633E-13 0.367859666710E-14 0.105046243529E-14 0.288050709778E-15
0.757502373141E-16 0.190784523813E-16 0.459561980435E-17
kinetic energy-density
0.524704922500E+04 0.526698144893E+04 0.528790381152E+04 0.530984856182E+04 0.533284917775E+04
0.535694033509E+04 0.538215814844E+04 0.540854018240E+04 0.543612538166E+04 0.546495449759E+04
0.549506991711E+04 0.552651589082E+04 0.555933857785E+04 0.559358635891E+04 0.562930945891E+04
0.566656127072E+04 0.570539643581E+04 0.574587313540E+04 0.578805206156E+04 0.583199680500E+04
0.587777399111E+04 0.592545331633E+04 0.597510824693E+04 0.602681532953E+04 0.608065524787E+04
0.613671231383E+04 0.619507485689E+04 0.625583572712E+04 0.631909204196E+04 0.638494558508E+04
0.645350297023E+04 0.652487602704E+04 0.659918179530E+04 0.667654288925E+04 0.675708777895E+04
0.684095097319E+04 0.692827338526E+04 0.701920256455E+04 0.711389309412E+04 0.721250686200E+04
0.731521344251E+04 0.742219048253E+04 0.753362407845E+04 0.764970922437E+04 0.777065023337E+04
0.789666122300E+04 0.802796660686E+04 0.816480161947E+04 0.830741286870E+04 0.845605891820E+04
0.861101089917E+04 0.877255315639E+04 0.894098393741E+04 0.911661607366E+04 0.929977778526E+04
0.949081340224E+04 0.969008424946E+04 0.989796949987E+04 0.101148670398E+05 0.103411945266E+05
0.105773902372E+05 0.108239142878E+05 0.110812495539E+05 0.113499030047E+05 0.116304067478E+05
0.119233193376E+05 0.122292271341E+05 0.125487455658E+05 0.128825206664E+05 0.132312304500E+05
0.135955866019E+05 0.139763358891E+05 0.143742620852E+05 0.147901874759E+05 0.152249747789E+05
0.156795290550E+05 0.161547995669E+05 0.166517818142E+05 0.171715196293E+05 0.177151072897E+05
0.182836917451E+05 0.188784748838E+05 0.195007158440E+05 0.201517334443E+05 0.208329085870E+05
0.215456867929E+05 0.222915807205E+05 0.230721727704E+05 0.238891177177E+05 0.247441452370E+05
0.256390628796E+05 0.265757582414E+05 0.275562022102E+05 0.285824511072E+05 0.296566496261E+05
0.307810332116E+05 0.319579306075E+05 0.331897663372E+05 0.344790628387E+05 0.358284426988E+05
0.372406305790E+05 0.387184550652E+05 0.402648500243E+05 0.418828560318E+05 0.435756212887E+05
0.453464019863E+05 0.471985628115E+05 0.491355763157E+05 0.511610222649E+05 0.532785862229E+05
0.554920573652E+05 0.578053258295E+05 0.602223790293E+05 0.627472972321E+05 0.653842480954E+05
0.681374802235E+05 0.710113154488E+05 0.740101399888E+05 0.771383941919E+05 0.804005607337E+05
0.838011514818E+05 0.873446922824E+05 0.910357063548E+05 0.948786953451E+05 0.988781187061E+05
0.103038370511E+06 0.107363754319E+06 0.111858455335E+06 0.116526510187E+06 0.121371774030E+06
0.126397884826E+06 0.131608224869E+06 0.137005879423E+06 0.142593591991E+06 0.148373717461E+06
0.154348170981E+06 0.160518374717E+06 0.166885201377E+06 0.173448914508E+06 0.180209106438E+06
0.187164632949E+06 0.194313546066E+06 0.201653024300E+06 0.209179300989E+06 0.216887591363E+06
0.224772018107E+06 0.232825536983E+06 0.241039861960E+06 0.249405391507E+06 0.257911136229E+06
0.266544649108E+06 0.275291958947E+06 0.284137508530E+06 0.293064098185E+06 0.302052836517E+06
0.311083099165E+06 0.320132497317E+06 0.329176857600E+06 0.338190214393E+06 0.347144816947E+06
0.356011152310E+06 0.364757986092E+06 0.373352422613E+06 0.381759986195E+06 0.389944724949E+06
0.397869338611E+06 0.405495331908E+06 0.412783194149E+06 0.419692606420E+06 0.426182676619E+06
0.432212202722E+06 0.437739964236E+06 0.442725041100E+06 0.447127159170E+06 0.450907060552E+06
0.454026896694E+06 0.456450641304E+06 0.458144519836E+06 0.459077451166E+06 0.459221496722E+06
0.458552311538E+06 0.457049590960E+06 0.454697506189E+06 0.451485121212E+06 0.447406783183E+06
0.442462477984E+06 0.436658142339E+06 0.430005923859E+06 0.422524380475E+06 0.414238610962E+06
0.405180308962E+06 0.395387733571E+06 0.384905590809E+06 0.373784821505E+06 0.362082292795E+06
0.349860392238E+06 0.337186525343E+06 0.324132519306E+06 0.310773937512E+06 0.297189310970E+06
0.283459293382E+06 0.269665753604E+06 0.255890807323E+06 0.242215806251E+06 0.228720304759E+06
0.215481015364E+06 0.202570781252E+06 0.190057590877E+06 0.178003661073E+06 0.166464612886E+06
0.155488760025E+06 0.145116524718E+06 0.135379990866E+06 0.126302600494E+06 0.117898996565E+06
0.110175013105E+06 0.103127811911E+06 0.967461637631E+05 0.910108700486E+05 0.858953186592E+05
0.813661649673E+05 0.773841254550E+05 0.739048687208E+05 0.708799852253E+05 0.682580153956E+05
0.659855136834E+05 0.640081255514E+05 0.622716540932E+05 0.607230936031E+05 0.593116083898E+05
0.579894366428E+05 0.567127012770E+05 0.554421115663E+05 0.541435421221E+05 0.527884781716E+05
0.513543188201E+05 0.498245329519E+05 0.481886653495E+05 0.464421937353E+05 0.445862413412E+05
0.426271532063E+05 0.405759491102E+05 0.384476706589E+05 0.362606445217E+05 0.340356873930E+05
0.317952794217E+05 0.295627305987E+05 0.273613617223E+05 0.252137109988E+05 0.231407839967E+05
0.211613758846E+05 0.192914788961E+05 0.175438494881E+05 0.159277504875E+05 0.144488915782E+05
0.131095411958E+05 0.119087555942E+05 0.108426769512E+05 0.990488118724E+04 0.908677455641E+04
0.837803580779E+04 0.776709064400E+04 0.724159845947E+04 0.678892962926E+04 0.639661277299E+04
0.605273395252E+04 0.574627329731E+04 0.546736874038E+04 0.520750163808E+04 0.495960365641E+04
0.471808917937E+04 0.447882092378E+04 0.423901934135E+04 0.399712805778E+04 0.375264825280E+04
0.350595444597E+04 0.325810345787E+04 0.301064634862E+04 0.276545161221E+04 0.252454541544E+04
0.228997368088E+04 0.206368655913E+04 0.184744827042E+04 0.164276995927E+04 0.145086480498E+04
0.127262490419E+04 0.110861391993E+04 0.959078379223E+03 0.823971241268E+03 0.702986461087E+03
0.595600860949E+03 0.501119051197E+03 0.418716716812E+03 0.347478338032E+03 0.286428175648E+03
0.234556951786E+03 0.190848297020E+03 0.154306369105E+03 0.123983811978E+03 0.990009445837E+02
0.785597677120E+02 0.619484719749E+02 0.485407294965E+02 0.377917056120E+02 0.292323226005E+02
0.224626426214E+02 0.171448624670E+02 0.129962415513E+02 0.978220085839E+01 0.730977348139E+01
0.542153486264E+01 0.399009297812E+01 0.291317667144E+01 0.210932661721E+01 0.151416847980E+01
0.107723048417E+01 0.759257351070E+00 0.529967212721E+00 0.366197024923E+00 0.250383567447E+00
0.169330568945E+00 0.113216964267E+00 0.748062477763E-01 0.488218869245E-01 0.314585736036E-01
0.200035425242E-01 0.125462142928E-01 0.775800530932E-02 0.472728599607E-02 0.283719790938E-02
0.167638024089E-02 0.974644083328E-03 0.557301427599E-03 0.313240094499E-03 0.172969927118E-03
0.937824194980E-04 0.498962815512E-04 0.260336307392E-04 0.133115857657E-04 0.666571390665E-05
0.326635796749E-05 0.156511254940E-05 0.732729783276E-06 0.334887652420E-06 0.149293902829E-06
0.648626100255E-07 0.274390937195E-07 0.112920749186E-07 0.451652028901E-08 0.175408021153E-08
0.660830362473E-09 0.241265508279E-09 0.852753976925E-10 0.291488876140E-10 0.962549985872E-11
0.306723438496E-11 0.942100651925E-12 0.278588216328E-12 0.792163814349E-13 0.216325784640E-13
0.566602568751E-14 0.142148626943E-14 0.341112668536E-15
mkinetic energy-density pseudized
0.170285465721E-05 0.181540040526E-05 0.193538457162E-05 0.206329877920E-05 0.219966714342E-05
0.234504841975E-05 0.250003829314E-05 0.266527181879E-05 0.284142602421E-05 0.302922268328E-05
0.322943127366E-05 0.344287212960E-05 0.367041980321E-05 0.391300664785E-05 0.417162663832E-05
0.444733944362E-05 0.474127476878E-05 0.505463698373E-05 0.538871005810E-05 0.574486282212E-05
0.612455457527E-05 0.652934106564E-05 0.696088086439E-05 0.742094216161E-05 0.791141001126E-05
0.843429405504E-05 0.899173675662E-05 0.958602218019E-05 0.102195853492E-04 0.108950222234E-04
0.116151003361E-04 0.123827701329E-04 0.132011770617E-04 0.140736744605E-04 0.150038372971E-04
0.159954768175E-04 0.170526561620E-04 0.181797070134E-04 0.193812473454E-04 0.206622003447E-04
0.220278145829E-04 0.234836855218E-04 0.250357784407E-04 0.266904528779E-04 0.284544886885E-04
0.303351138239E-04 0.323400339479E-04 0.344774640090E-04 0.367561619012E-04 0.391854643475E-04
0.417753251565E-04 0.445363560071E-04 0.474798699279E-04 0.506179276516E-04 0.539633870323E-04
0.575299557285E-04 0.613322473689E-04 0.653858414298E-04 0.697073470696E-04 0.743144711834E-04
0.792260909538E-04 0.844623311982E-04 0.900446468270E-04 0.959959107526E-04 0.102340507607E-03
0.109104433656E-03 0.116315403312E-03 0.124002962693E-03 0.132198610680E-03 0.140935927983E-03
0.150250714728E-03 0.160181137143E-03 0.170767883939E-03 0.182054333025E-03 0.194086729240E-03
0.206914373833E-03 0.220589826464E-03 0.235169120560E-03 0.250711992898E-03 0.267282128364E-03
0.284947420889E-03 0.303780251629E-03 0.323857785527E-03 0.345262287483E-03 0.368081459409E-03
0.392408799566E-03 0.418343985649E-03 0.445993283186E-03 0.475469980930E-03 0.506894855026E-03
0.540396663852E-03 0.576112675561E-03 0.614189230491E-03 0.654782340739E-03 0.698058329362E-03
0.744194511816E-03 0.793379922433E-03 0.845816088902E-03 0.901717857935E-03 0.961314275497E-03
0.102484952520E-02 0.109258392871E-02 0.116479501227E-02 0.124177864370E-02 0.132385024449E-02
0.141134608208E-02 0.150462464743E-02 0.160406812370E-02 0.171008395191E-02 0.182310650008E-02
0.194359884271E-02 0.207205465775E-02 0.220900024894E-02 0.235499670181E-02 0.251064218209E-02
0.267657438596E-02 0.285347315221E-02 0.304206324697E-02 0.324311733240E-02 0.345745913151E-02
0.368596680203E-02 0.392957653316E-02 0.418928637992E-02 0.446616035075E-02 0.476133276508E-02
0.507601289880E-02 0.541148993638E-02 0.576913825021E-02 0.615042302846E-02 0.655690627462E-02
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core charge-density (pseudized)
0.109667207662E-07 0.116915376419E-07 0.124642594027E-07 0.132880521973E-07 0.141662914326E-07
0.151025756044E-07 0.161007410416E-07 0.171648776253E-07 0.182993455466E-07 0.195087931719E-07
0.207981760896E-07 0.221727774146E-07 0.236382294353E-07 0.252005366919E-07 0.268661005786E-07
0.286417455734E-07 0.305347472001E-07 0.325528618392E-07 0.347043585091E-07 0.369980527473E-07
0.394433427311E-07 0.420502477858E-07 0.448294494378E-07 0.477923351809E-07 0.509510451356E-07
0.543185217919E-07 0.579085630396E-07 0.617358787039E-07 0.658161508172E-07 0.701660978748E-07
0.748035433369E-07 0.797474886585E-07 0.850181911457E-07 0.906372469578E-07 0.966276795956E-07
0.103014034237E-06 0.109822478310E-06 0.117080908707E-06 0.124819066093E-06 0.133068656766E-06
0.141863482563E-06 0.151239579367E-06 0.161235364755E-06 0.171891795414E-06 0.183252534951E-06
0.195364132804E-06 0.208276214971E-06 0.222041687349E-06 0.236716952506E-06 0.252362140786E-06
0.269041356688E-06 0.286822941522E-06 0.305779753433E-06 0.325989465927E-06 0.347534886128E-06
0.370504294072E-06 0.394991804421E-06 0.421097752085E-06 0.448929103334E-06 0.478599894079E-06
0.510231697115E-06 0.543954120250E-06 0.579905337358E-06 0.618232654524E-06 0.659093113612E-06
0.702654135718E-06 0.749094207158E-06 0.798603610782E-06 0.851385205635E-06 0.907655258135E-06
0.967644328193E-06 0.103159821389E-05 0.109977895860E-05 0.117246592466E-05 0.124995693800E-05
0.133256950845E-05 0.142064213067E-05 0.151453567103E-05 0.161463484626E-05 0.172134979966E-05
0.183511778165E-05 0.195640494126E-05 0.208570823607E-05 0.222355746839E-05 0.237051745600E-05
0.252719034630E-05 0.269421808351E-05 0.287228503880E-05 0.306212081432E-05 0.326450323255E-05
0.348026152312E-05 0.371027972036E-05 0.395550028528E-05 0.421692796699E-05 0.449563391926E-05
0.479276008912E-05 0.510952389557E-05 0.544722321734E-05 0.580724171040E-05 0.619105447680E-05
0.660023410812E-05 0.703645712834E-05 0.750151086243E-05 0.799730075882E-05 0.852585819580E-05
0.908934880371E-05 0.969008133706E-05 0.103305171330E-04 0.110132801945E-04 0.117411679404E-04
0.125171626650E-04 0.133444437552E-04 0.142264007151E-04 0.151666470511E-04 0.161690350735E-04
0.172376716778E-04 0.183769351665E-04 0.195914931844E-04 0.208863218368E-04 0.222667260725E-04
0.237383614116E-04 0.253072571100E-04 0.269798408535E-04 0.287629650826E-04 0.306639350570E-04
0.326905387730E-04 0.348510788568E-04 0.371544065650E-04 0.396099580291E-04 0.422277928949E-04
0.450186355117E-04 0.479939188428E-04 0.511658312737E-04 0.545473665118E-04 0.581523767788E-04
0.619956295156E-04 0.660928678294E-04 0.704608749294E-04 0.751175428163E-04 0.800819455025E-04
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0.161901726671E-03 0.172600825449E-03 0.184006865622E-03 0.196166545010E-03 0.209129644310E-03
0.222949230363E-03 0.237681872807E-03 0.253387874966E-03 0.270131519915E-03 0.287981332719E-03
0.307010359885E-03 0.327296467169E-03 0.348922656922E-03 0.371977406246E-03 0.396555027328E-03
0.422756051375E-03 0.450687637689E-03 0.480464009521E-03 0.512206918421E-03 0.546046138936E-03
0.582119995614E-03 0.620575924397E-03 0.661571070606E-03 0.705272925881E-03 0.751860006567E-03
0.801522576188E-03 0.854463414837E-03 0.910898638458E-03 0.971058571187E-03 0.103518867412E-02
0.110355053405E-02 0.117642291598E-02 0.125410288337E-02 0.133690699034E-02 0.142517255043E-02
0.151925898640E-02 0.161954926641E-02 0.172645143150E-02 0.184040022030E-02 0.196185879660E-02
0.209132058606E-02 0.222931122869E-02 0.237639065380E-02 0.253315528478E-02 0.270024038120E-02
0.287832252622E-02 0.306812226757E-02 0.327040692091E-02 0.348599354444E-02 0.371575209437E-02
0.396060877102E-02 0.422154956564E-02 0.449962401853E-02 0.479594919931E-02 0.511171392044E-02
0.544818319539E-02 0.580670295303E-02 0.618870502010E-02 0.659571238347E-02 0.702934474415E-02
0.749132437472E-02 0.798348229169E-02 0.850776475398E-02 0.906624009798E-02 0.966110591921E-02
0.102946966092E-01 0.109694912551E-01 0.116881219088E-01 0.124533822278E-01 0.132682364913E-01
0.141358289894E-01 0.150594937799E-01 0.160427648054E-01 0.170893863548E-01 0.182033238520E-01
0.193887749433E-01 0.206501808504E-01 0.219922379459E-01 0.234199094972E-01 0.249384375125E-01
0.265533546096E-01 0.282704958112E-01 0.300960101530E-01 0.320363719680E-01 0.340983916902E-01
0.362892259903E-01 0.386163870276E-01 0.410877505675E-01 0.437115626742E-01 0.464964446473E-01
0.494513958188E-01 0.525857937741E-01 0.559093915030E-01 0.594323109124E-01 0.631650320664E-01
0.671183774310E-01 0.713034903154E-01 0.757318066003E-01 0.804150187413E-01 0.853650309164E-01
0.905939040682E-01 0.961137894561E-01 0.101936849199E+00 0.108075162148E+00 0.114540613267E+00
0.121344764581E+00 0.128498705563E+00 0.136012880729E+00 0.143896892058E+00 0.152159273756E+00
0.160807236798E+00 0.169846380651E+00 0.179280369567E+00 0.189110570967E+00 0.199335653552E+00
0.209951143113E+00 0.220948934406E+00 0.232316758093E+00 0.244037602533E+00 0.256089091303E+00
0.268442818696E+00 0.281063647172E+00 0.293908972892E+00 0.306927968088E+00 0.320060812189E+00
0.333237927410E+00 0.346379238920E+00 0.359393484896E+00 0.372177607636E+00 0.384616263556E+00
0.396581497286E+00 0.407932633014E+00 0.418516444734E+00 0.428167675655E+00 0.436709985490E+00
0.443957412024E+00 0.449716439552E+00 0.453788770402E+00 0.455974895658E+00 0.456078555581E+00
0.453912167267E+00 0.449303274299E+00 0.442102037817E+00 0.432189737454E+00 0.419488180597E+00
0.403969826018E+00 0.385668309922E+00 0.364688916396E+00 0.341218358921E+00 0.315533036092E+00
0.288004697338E+00 0.259102212385E+00 0.229387897153E+00 0.199506632871E+00 0.170165859290E+00
0.142104474467E+00 0.116048794543E+00 0.926540938838E-01 0.724309492112E-01 0.556567506287E-01
0.422743915352E-01 0.318344385616E-01 0.237647777018E-01 0.175810532531E-01 0.128849579580E-01
0.935180535231E-02 0.671931346473E-02 0.477759834740E-02 0.336034562752E-02 0.233710624107E-02
0.160664685406E-02 0.109127479230E-02 0.732050550852E-03 0.484797426387E-03 0.316817002119E-03
0.204220734648E-03 0.129791408836E-03 0.812933932976E-04 0.501570868632E-04 0.304703052850E-04
0.182172339645E-04 0.107136033722E-04 0.619460910697E-05 0.351953456978E-05 0.196384056198E-05
0.107552752749E-05 0.577780856145E-06 0.304263699821E-06 0.156959900003E-06 0.792633833704E-07
0.391546881080E-07 0.189057175082E-07 0.891582646639E-08 0.410336831971E-08 0.184150280840E-08
0.805176746122E-09 0.342706563161E-09 0.141867392640E-09 0.570662154596E-10 0.222848311907E-10
0.844034643472E-11 0.309747119588E-11 0.110030613443E-11 0.377945450387E-12 0.125397878572E-12
0.401437701100E-13 0.123856537633E-13 0.367859666710E-14 0.105046243529E-14 0.288050709778E-15
0.757502373141E-16 0.190784523813E-16 0.459561980435E-17
pseudo wavefunction
0.184091357752E-03 0.190077549409E-03 0.196258397082E-03 0.202640230496E-03 0.209229585207E-03
0.216033209288E-03 0.223058070245E-03 0.230311362149E-03 0.237800513002E-03 0.245533192349E-03
0.253517319128E-03 0.261761069781E-03 0.270272886628E-03 0.279061486512E-03 0.288135869725E-03
0.297505329227E-03 0.307179460160E-03 0.317168169678E-03 0.327481687091E-03 0.338130574337E-03
0.349125736806E-03 0.360478434500E-03 0.372200293572E-03 0.384303318225E-03 0.396799903008E-03
0.409702845513E-03 0.423025359475E-03 0.436781088305E-03 0.450984119066E-03 0.465648996895E-03
0.480790739900E-03 0.496424854542E-03 0.512567351509E-03 0.529234762119E-03 0.546444155246E-03
0.564213154797E-03 0.582559957769E-03 0.601503352874E-03 0.621062739787E-03 0.641258149012E-03
0.662110262391E-03 0.683640434288E-03 0.705870713454E-03 0.728823865612E-03 0.752523396763E-03
0.776993577266E-03 0.802259466686E-03 0.828346939462E-03 0.855282711400E-03 0.883094367037E-03
0.911810387883E-03 0.941460181593E-03 0.972074112083E-03 0.100368353062E-02 0.103632080793E-02
0.107001936735E-02 0.110481371905E-02 0.114073949539E-02 0.117783348738E-02 0.121613368238E-02
0.125567930300E-02 0.129651084726E-02 0.133867013005E-02 0.138220032597E-02 0.142714601354E-02
0.147355322084E-02 0.152146947267E-02 0.157094383916E-02 0.162202698609E-02 0.167477122673E-02
0.172923057543E-02 0.178546080291E-02 0.184351949338E-02 0.190346610354E-02 0.196536202340E-02
0.202927063920E-02 0.209525739828E-02 0.216338987615E-02 0.223373784560E-02 0.230637334824E-02
0.238137076819E-02 0.245880690832E-02 0.253876106883E-02 0.262131512847E-02 0.270655362842E-02
0.279456385877E-02 0.288543594799E-02 0.297926295514E-02 0.307614096521E-02 0.317616918745E-02
0.327945005699E-02 0.338608933969E-02 0.349619624046E-02 0.360988351500E-02 0.372726758535E-02
0.384846865897E-02 0.397361085188E-02 0.410282231569E-02 0.423623536880E-02 0.437398663188E-02
0.451621716766E-02 0.466307262543E-02 0.481470339002E-02 0.497126473584E-02 0.513291698572E-02
0.529982567507E-02 0.547216172129E-02 0.565010159867E-02 0.583382751903E-02 0.602352761816E-02
0.621939614838E-02 0.642163367728E-02 0.663044729296E-02 0.684605081591E-02 0.706866501777E-02
0.729851784721E-02 0.753584466305E-02 0.778088847507E-02 0.803390019256E-02 0.829513888089E-02
0.856487202645E-02 0.884337581022E-02 0.913093539007E-02 0.942784519234E-02 0.973440921279E-02
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ae wavefunction
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pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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0.513986119587E-02 0.405369464865E-02 0.317219045061E-02
ae wavefunction
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0.804064290536E-01 0.697855871241E-01 0.602467795103E-01 0.517287814423E-01 0.441670797907E-01
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0.150899270456E-01 0.123376423405E-01 0.100186794624E-01 0.807875507657E-02 0.646774651789E-02
0.513986119587E-02 0.405369464865E-02 0.317219045061E-02
pseudo wavefunction
0.156762439495E-07 0.167123245108E-07 0.178168821210E-07 0.189944425924E-07 0.202498308593E-07
0.215881907471E-07 0.230150060491E-07 0.245361229958E-07 0.261577742088E-07 0.278866042388E-07
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0.563818010829E-07 0.601082094991E-07 0.640809051777E-07 0.683161658332E-07 0.728313450137E-07
0.776449432042E-07 0.827766836313E-07 0.882475930765E-07 0.940800880315E-07 0.100298066548E-06
0.106927006155E-06 0.113994068255E-06 0.121528209409E-06 0.129560299990E-06 0.138123250664E-06
0.147252147242E-06 0.156984394441E-06 0.167359869143E-06 0.178421083789E-06 0.190213360567E-06
0.202785017117E-06 0.216187564506E-06 0.230475918288E-06 0.245708623519E-06 0.261948094632E-06
0.279260871180E-06 0.297717890471E-06 0.317394778227E-06 0.338372158453E-06 0.360735983781E-06
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0.328028989604E+00 0.347327207135E+00 0.367595140087E+00 0.388859094641E+00 0.411142748705E+00
0.434466536486E+00 0.458846961145E+00 0.484295831643E+00 0.510819420598E+00 0.538417540927E+00
0.567082540350E+00 0.596798214525E+00 0.627538641721E+00 0.659266944634E+00 0.691933988218E+00
0.725477026347E+00 0.759818314806E+00 0.794863713552E+00 0.830501307454E+00 0.866600081746E+00
0.903008696261E+00 0.939554410904E+00 0.976042223689E+00 0.101225429163E+01 0.104794971339E+01
0.108286476024E+01 0.111671364789E+01 0.114918994457E+01 0.117996870998E+01 0.120870945249E+01
0.123505997790E+01 0.125866117834E+01 0.127915277404E+01 0.129617996914E+01 0.130940091559E+01
0.131849479240E+01 0.132317020165E+01 0.132317345728E+01 0.131829620108E+01 0.130838162742E+01
0.129332844494E+01 0.127309156445E+01 0.124767840004E+01 0.121713963477E+01 0.118155337176E+01
0.114100181204E+01 0.109554002685E+01 0.104515707912E+01 0.989732159887E+00 0.929172795644E+00
0.863654282367E+00 0.793390796864E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.523471101433E-05 0.554198965019E-05 0.586631248074E-05 0.620868564009E-05 0.657017226874E-05
0.695189594012E-05 0.735504428872E-05 0.778087285263E-05 0.823070914148E-05 0.870595694749E-05
0.920810091155E-05 0.973871136213E-05 0.102994494435E-04 0.108920725521E-04 0.115184400950E-04
0.121805196068E-04 0.128803932183E-04 0.136202645317E-04 0.144024659053E-04 0.152294661766E-04
0.161038788691E-04 0.170284708745E-04 0.180061716911E-04 0.190400832043E-04 0.201334900753E-04
0.212898707663E-04 0.225129092314E-04 0.238065073329E-04 0.251747980176E-04 0.266221592982E-04
0.281532290969E-04 0.297729210017E-04 0.314864409929E-04 0.332993051977E-04 0.352173587418E-04
0.372467957624E-04 0.393941806562E-04 0.416664706408E-04 0.440710397092E-04 0.466157040657E-04
0.493087491354E-04 0.521589582449E-04 0.551756430780E-04 0.583686760185E-04 0.617485244957E-04
0.653262874580E-04 0.691137341069E-04 0.731233450315E-04 0.773683558922E-04 0.818628038121E-04
0.866215766428E-04 0.916604652830E-04 0.969962192380E-04 0.102646605620E-03 0.108630471799E-03
0.114967811933E-03 0.121679837611E-03 0.128789052863E-03 0.136319333796E-03 0.144296013160E-03
0.152745970109E-03 0.161697725512E-03 0.171181543109E-03 0.181229536901E-03 0.191875785128E-03
0.203156451238E-03 0.215109912262E-03 0.227776895036E-03 0.241200620752E-03 0.255426958306E-03
0.270504586985E-03 0.286485169034E-03 0.303423532681E-03 0.321377866236E-03 0.340409923902E-03
0.360585243987E-03 0.381973380218E-03 0.404648146926E-03 0.428687878878E-03 0.454175706595E-03
0.481199848039E-03 0.509853917575E-03 0.540237253183E-03 0.572455262927E-03 0.606619791752E-03
0.642849509706E-03 0.681270322771E-03 0.722015807510E-03 0.765227670809E-03 0.811056236049E-03
0.859660957078E-03 0.911210961481E-03 0.965885624591E-03 0.102387517586E-02 0.108538133920E-02
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0.154119045300E-02 0.163407849070E-02 0.173260018540E-02 0.183709602006E-02 0.194792664702E-02
0.206547402694E-02 0.219014262586E-02 0.232236067258E-02 0.246258147880E-02 0.261128482407E-02
0.276897840823E-02 0.293619937321E-02 0.311351589683E-02 0.330152886046E-02 0.350087359291E-02
0.371222169243E-02 0.393628292870E-02 0.417380722672E-02 0.442558673397E-02 0.469245797228E-02
0.497530407550E-02 0.527505711372E-02 0.559270050452E-02 0.592927151117E-02 0.628586382757E-02
0.666363024865E-02 0.706378542504E-02 0.748760869949E-02 0.793644702224E-02 0.841171794145E-02
0.891491266392E-02 0.944759918025E-02 0.100114254476E-01 0.106081226215E-01 0.112395083274E-01
0.119074899598E-01 0.126140679978E-01 0.133613393193E-01 0.141515005001E-01 0.149868510759E-01
0.158697967474E-01 0.168028525032E-01 0.177886456329E-01 0.188299186016E-01 0.199295317502E-01
0.210904657852E-01 0.223158240159E-01 0.236088342950E-01 0.249728506106E-01 0.264113542764E-01
0.279279546602E-01 0.295263893850E-01 0.312105239326E-01 0.329843505728E-01 0.348519865353E-01
0.368176713352E-01 0.388857631563E-01 0.410607341879E-01 0.433471648069E-01 0.457497364859E-01
0.482732233033E-01 0.509224819226E-01 0.537024399012E-01 0.566180821806E-01 0.596744356045E-01
0.628765513022E-01 0.662294847697E-01 0.697382734743E-01 0.734079118028E-01 0.772433231707E-01
0.812493291041E-01 0.854306151052E-01 0.897916931122E-01 0.943368603660E-01 0.990701544962E-01
0.103995304651E+00 0.109115678497E+00 0.114434224933E+00 0.119953412372E+00 0.125675162468E+00
0.131600779187E+00 0.137730873146E+00 0.144065281191E+00 0.150602981191E+00 0.157342002126E+00
0.164279329532E+00 0.171410806490E+00 0.178731030364E+00 0.186233245602E+00 0.193909232981E+00
0.201749195784E+00 0.209741643506E+00 0.217873273771E+00 0.226128853320E+00 0.234491098993E+00
0.242940559804E+00 0.251455501300E+00 0.260011793496E+00 0.268582803752E+00 0.277139295988E+00
0.285649337624E+00 0.294078215652E+00 0.302388363205E+00 0.310539298189E+00 0.318487575763E+00
0.326186756995E+00 0.333587396726E+00 0.340637054446E+00 0.347280332729E+00 0.353458948245E+00
0.359111840497E+00 0.364175323121E+00 0.368583281932E+00 0.372267422917E+00 0.375157572269E+00
0.377182029581E+00 0.378267974758E+00 0.378341929017E+00 0.377330270431E+00 0.375159804539E+00
0.371758390272E+00 0.367055620963E+00 0.360983559452E+00 0.353477525469E+00 0.344476932583E+00
0.333926171043E+00 0.321775531854E+00 0.307982166261E+00 0.292511073662E+00 0.275336109579E+00
0.256441003941E+00 0.235820378448E+00 0.213480750263E+00 0.189441507810E+00 0.163735842973E+00
0.136411622764E+00 0.107532182333E+00 0.771770204217E-01 0.454423777516E-01 0.124416785908E-01
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-0.454204236921E+00 -0.413740909263E+00 -0.369046261248E+00 -0.320307518838E+00 -0.267745010198E+00
-0.211610787962E+00 -0.152186995265E+00 -0.897839812496E-01 -0.247381703057E-01 0.425903093186E-01
0.111820227940E+00 0.182552071219E+00 0.254371046459E+00 0.326850246589E+00 0.399553938357E+00
0.472040948158E+00 0.543868134019E+00 0.614593950715E+00 0.683782111889E+00 0.751005301085E+00
0.815848742900E+00 0.877913222337E+00 0.936816943756E+00 0.992195699026E+00 0.104370141191E+01
0.109100012768E+01 0.113377123055E+01 0.117170929602E+01 0.120452857608E+01 0.123196876296E+01
0.125380039158E+01 0.126982887223E+01 0.127989700010E+01 0.128388621209E+01 0.128171691989E+01
0.127334813027E+01 0.125877644607E+01 0.123803448199E+01 0.121118872597E+01 0.117833688353E+01
0.113960477851E+01 0.109514288493E+01 0.104512257438E+01 0.989732159887E+00 0.929172795644E+00
0.863654282367E+00 0.793390796864E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.477733822045E-12 0.525869834649E-12 0.578855986803E-12 0.637180974024E-12 0.701382732330E-12
0.772053399670E-12 0.849844777257E-12 0.935474341180E-12 0.102973185975E-11 0.113348667759E-11
0.124769573367E-11 0.137341238723E-11 0.151179613302E-11 0.166412329536E-11 0.183179879982E-11
0.201636913098E-11 0.221953659570E-11 0.244317502374E-11 0.268934705013E-11 0.296032313911E-11
0.325860252474E-11 0.358693626156E-11 0.394835259776E-11 0.434618490500E-11 0.478410242231E-11
0.526614409778E-11 0.579675584013E-11 0.638083152362E-11 0.702375812469E-11 0.773146540645E-11
0.851048060930E-11 0.936798865226E-11 0.103118984000E-10 0.113509156069E-10 0.124946232108E-10
0.137535697175E-10 0.151393664902E-10 0.166647948419E-10 0.183439239185E-10 0.201922404601E-10
0.222267916355E-10 0.244663422702E-10 0.269315479158E-10 0.296451453572E-10 0.326321623163E-10
0.359201482843E-10 0.395394286125E-10 0.435233842056E-10 0.479087593964E-10 0.527360008409E-10
0.580496305613E-10 0.638986565757E-10 0.703370249027E-10 0.774241171092E-10 0.852252979911E-10
0.938125184372E-10 0.103264979038E-09 0.113669860556E-09 0.125123128004E-09 0.137730415733E-09
0.151608001707E-09 0.166883879943E-09 0.183698941005E-09 0.202208271451E-09 0.222582584203E-09
0.245009793047E-09 0.269696745766E-09 0.296871131920E-09 0.326783582831E-09 0.359709983175E-09
0.395954015481E-09 0.435849961012E-09 0.479765782858E-09 0.528106519680E-09 0.581318021398E-09
0.639891061293E-09 0.704365862422E-09 0.775337080128E-09 0.853459286564E-09 0.939453007838E-09
0.103411136945E-08 0.113830741133E-08 0.125300213987E-08 0.137925339137E-08 0.151822558842E-08
0.167120047945E-08 0.183958896027E-08 0.202494408682E-08 0.222897539897E-08 0.245356468761E-08
0.270078335045E-08 0.297291149645E-08 0.327245897523E-08 0.360218852537E-08 0.396514125508E-08
0.436466469020E-08 0.480444364830E-08 0.528853422355E-08 0.582140119584E-08 0.640795920912E-08
0.705361809876E-08 0.776433278598E-08 0.854665819945E-08 0.940780973069E-08 0.103557297807E-07
0.113991610115E-07 0.125477269784E-07 0.138120208867E-07 0.152037032902E-07 0.167356096345E-07
0.184218686356E-07 0.202780325851E-07 0.223212207851E-07 0.245702774348E-07 0.270459454241E-07
0.297710576386E-07 0.327707475389E-07 0.360726809565E-07 0.397073112437E-07 0.437081601310E-07
0.481121268813E-07 0.529598285920E-07 0.582959747828E-07 0.641697797244E-07 0.706354163083E-07
0.777525156449E-07 0.855867169954E-07 0.942102731085E-07 0.103702716543E-06 0.114151593123E-06
0.125653269281E-06 0.138313820743E-06 0.152250010741E-06 0.167590366774E-06 0.184476365844E-06
0.203063739098E-06 0.223523907897E-06 0.246045564557E-06 0.270836412323E-06 0.298125080633E-06
0.328163233307E-06 0.361227889106E-06 0.397623976039E-06 0.437687142979E-06 0.481786854467E-06
0.530329797264E-06 0.583763630007E-06 0.642581110547E-06 0.707324638983E-06 0.778591258254E-06
0.857038158360E-06 0.943388734911E-06 0.103843925783E-05 0.114306621158E-05 0.125823437464E-05
0.138500571243E-05 0.152454916579E-05 0.167815142499E-05 0.184722878850E-05 0.203334021572E-05
0.223820169368E-05 0.246370205005E-05 0.271192035792E-05 0.298514509238E-05 0.328589521521E-05
0.361694338151E-05 0.398134148168E-05 0.438244875349E-05 0.482396272268E-05 0.530995325636E-05
0.584490004191E-05 0.643373383581E-05 0.708188186085E-05 0.779531776855E-05 0.858061662516E-05
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0.183654219695E-02 0.202023690015E-02 0.222220703230E-02 0.244425384315E-02 0.268835319180E-02
0.295667196750E-02 0.325158596673E-02 0.357569934047E-02 0.393186573125E-02 0.432321122560E-02
0.475315925279E-02 0.522545756564E-02 0.574420744311E-02 0.631389525728E-02 0.693942654887E-02
0.762616275512E-02 0.837996073124E-02 0.920721520156E-02 0.101149042676E-01 0.111106380874E-01
0.122027108244E-01 0.134001559372E-01 0.147128048561E-01 0.161513490511E-01 0.177274054491E-01
0.194535851006E-01 0.213435649265E-01 0.234121622915E-01 0.256754120496E-01 0.281506455922E-01
0.308565712929E-01 0.338133555853E-01 0.370427037316E-01 0.405679391353E-01 0.444140798246E-01
0.486079104789E-01 0.531780480935E-01 0.581549990786E-01 0.635712052692E-01 0.694610759923E-01
0.758610029994E-01 0.828093547478E-01 0.903464462060E-01 0.985144801030E-01 0.107357455353E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE Sn_d 06Sep2000
14.0000000000000
parameters from PSCTR are:
VRHFIN =Sn: s2p2
LEXCH = PE
EATOM = 1893.1092 eV, 139.1396 Ry
TITEL = PAW_PBE Sn_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.300 partial core radius
POMASS = 118.710; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.960; RWIGS = 1.566 wigner-seitz radius (au A)
ENMAX = 241.083; ENMIN = 180.812 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 439.825
DEXC = 0.000
RMAX = 2.560 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.659 radius for radial grids
RDEPT = 2.046 core radius for aug-charge
Atomic configuration
12 entries
n l j E occ.
1 0 0.50 -29007.2859 2.0000
2 0 0.50 -4378.8056 2.0000
2 1 1.50 -3930.4293 6.0000
3 0 0.50 -845.0264 2.0000
3 1 1.50 -698.5725 6.0000
3 2 2.50 -473.2839 10.0000
4 0 0.50 -133.9036 2.0000
4 1 1.50 -89.6752 6.0000
4 2 2.50 -25.8375 10.0000
5 0 0.50 -10.5484 2.0000
5 1 0.50 -3.6940 2.0000
4 3 2.50 -2.7416 0.0000
Description
l E TYP RCUT TYP RCUT
2 -25.8374624 23 2.500
2 -5.4423304 23 2.500
0 -10.5483727 23 2.500
0 13.6058260 23 2.500
1 -3.6939829 23 2.500
1 1.9821976 23 2.500
3 -1.3605826 7 2.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
108. 106. 105. 104. 103. 101. 99.7 98.9
97.1 95.2 94.3 92.3 90.2 88.0 85.7 83.3
80.8 78.2 75.6 71.4 68.6 65.8 61.4 58.4
55.5 51.1 46.7 43.9 39.7 35.7 31.8 28.2
24.8 21.6 18.7 16.0 12.9 10.8 8.43 6.91
5.20 3.83 2.76 1.93 1.31 0.863 0.550 0.298
0.178 0.951E-01 0.578E-01 0.462E-01 0.422E-01 0.419E-01 0.403E-01 0.365E-01
0.309E-01 0.231E-01 0.159E-01 0.104E-01 0.687E-02 0.509E-02 0.445E-02 0.433E-02
0.424E-02 0.386E-02 0.318E-02 0.239E-02 0.160E-02 0.116E-02 0.933E-03 0.881E-03
0.862E-03 0.788E-03 0.631E-03 0.474E-03 0.339E-03 0.273E-03 0.256E-03 0.247E-03
0.217E-03 0.169E-03 0.125E-03 0.992E-04 0.931E-04 0.884E-04 0.752E-04 0.564E-04
0.439E-04 0.401E-04 0.379E-04 0.325E-04 0.244E-04 0.202E-04 0.189E-04 0.171E-04
0.134E-04 0.109E-04 0.100E-04 0.911E-05
END of PSCTR-controll parameters
local part
75.5890395431569
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0.80108288E+02 0.80157636E+02 0.80215817E+02 0.80282731E+02 0.80358244E+02
0.80442182E+02 0.80534337E+02 0.80634460E+02 0.80742266E+02 0.80857433E+02
0.80979609E+02 0.81108409E+02 0.81243416E+02 0.81384188E+02 0.81530249E+02
0.81681095E+02 0.81836188E+02 0.81994953E+02 0.82156782E+02 0.82321025E+02
0.82486993E+02 0.82653959E+02 0.82821152E+02 0.82987767E+02 0.83152959E+02
0.83315847E+02 0.83475519E+02 0.83631027E+02 0.83781397E+02 0.83925624E+02
0.84062676E+02 0.84191500E+02 0.84311017E+02 0.84420133E+02 0.84517733E+02
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0.85391330E+01 0.84684121E+01 0.83972732E+01 0.83257380E+01 0.82538386E+01
0.81816164E+01 0.81091214E+01 0.80364118E+01 0.79635527E+01 0.78906154E+01
0.78176766E+01 0.77448173E+01 0.76721217E+01 0.75996769E+01 0.75275714E+01
0.74558944E+01 0.73847349E+01 0.73141812E+01 0.72443193E+01 0.71752330E+01
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0.61645415E+00 0.61518567E+00 0.61389705E+00 0.61258715E+00 0.61125505E+00
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0.55681593E+00 0.55554358E+00 0.55430009E+00 0.55308511E+00 0.55189806E+00
0.55073819E+00 0.54960453E+00 0.54849594E+00 0.54741112E+00 0.54634861E+00
0.54530681E+00 0.54428400E+00 0.54327835E+00 0.54228793E+00 0.54131077E+00
0.54034482E+00 0.53938798E+00 0.53843817E+00 0.53749328E+00 0.53655124E+00
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0.52585120E+00 0.52481032E+00 0.52375403E+00 0.52268198E+00 0.52159400E+00
0.52049007E+00 0.51937036E+00 0.51823521E+00 0.51708512E+00 0.51592074E+00
0.51474286E+00 0.51355242E+00 0.51235046E+00 0.51113816E+00 0.50991678E+00
0.50868767E+00 0.50745226E+00 0.50621203E+00 0.50496851E+00 0.50372325E+00
0.50247784E+00 0.50123386E+00 0.49999285E+00 0.49875636E+00 0.49752587E+00
0.49630282E+00 0.49508858E+00 0.49388443E+00 0.49269157E+00 0.49151110E+00
0.49034402E+00 0.48919121E+00 0.48805344E+00 0.48693134E+00 0.48582544E+00
0.48473612E+00 0.48366364E+00 0.48260812E+00 0.48156957E+00 0.48054784E+00
0.47954270E+00 0.47855377E+00 0.47758059E+00 0.47662256E+00 0.47567902E+00
0.47474921E+00 0.47383229E+00 0.47292735E+00 0.47203345E+00 0.47114956E+00
0.47027465E+00 0.46940763E+00 0.46854743E+00 0.46769294E+00 0.46684309E+00
0.46599680E+00 0.46515303E+00 0.46431079E+00 0.46346910E+00 0.46262707E+00
0.46178385E+00 0.46093867E+00 0.46009081E+00 0.45923965E+00 0.45838464E+00
0.45752531E+00 0.45666128E+00 0.45579226E+00 0.45491804E+00 0.45403851E+00
0.45315364E+00 0.45226348E+00 0.45136817E+00 0.45046790E+00 0.44956297E+00
0.44865372E+00 0.44774054E+00 0.44682389E+00 0.44590427E+00 0.44498221E+00
gradient corrections used for XC
5
core charge-density (partial)
0.63777845E+00 0.63750277E+00 0.63667637E+00 0.63530122E+00 0.63338058E+00
0.63091900E+00 0.62792229E+00 0.62439753E+00 0.62035299E+00 0.61579817E+00
0.61074370E+00 0.60520133E+00 0.59918390E+00 0.59270527E+00 0.58578026E+00
0.57842464E+00 0.57065505E+00 0.56248890E+00 0.55394440E+00 0.54504041E+00
0.53579640E+00 0.52623243E+00 0.51636901E+00 0.50622708E+00 0.49582792E+00
0.48519307E+00 0.47434431E+00 0.46330352E+00 0.45209268E+00 0.44073372E+00
0.42924856E+00 0.41765895E+00 0.40598645E+00 0.39425237E+00 0.38247769E+00
0.37068303E+00 0.35888858E+00 0.34711403E+00 0.33537856E+00 0.32370077E+00
0.31209865E+00 0.30058952E+00 0.28919002E+00 0.27791605E+00 0.26678278E+00
0.25580459E+00 0.24499504E+00 0.23436691E+00 0.22393211E+00 0.21370174E+00
0.20368601E+00 0.19389430E+00 0.18433512E+00 0.17501613E+00 0.16594413E+00
0.15712508E+00 0.14856410E+00 0.14026549E+00 0.13223277E+00 0.12446863E+00
0.11697504E+00 0.10975318E+00 0.10280356E+00 0.96125951E-01 0.89719488E-01
0.83582659E-01 0.77713346E-01 0.72108859E-01 0.66765961E-01 0.61680908E-01
0.56849478E-01 0.52267007E-01 0.47928420E-01 0.43828271E-01 0.39960768E-01
0.36319816E-01 0.32899045E-01 0.29691844E-01 0.26691395E-01 0.23890700E-01
0.21282621E-01 0.18859901E-01 0.16615197E-01 0.14541109E-01 0.12630204E-01
0.10875046E-01 0.92682147E-02 0.78023356E-02 0.64700964E-02 0.52642708E-02
0.41777361E-02 0.32034924E-02 0.23346781E-02 0.15645855E-02 0.88667466E-03
0.29458547E-03 -0.21785115E-03 -0.65660357E-03 -0.10274311E-02 -0.13358768E-02
-0.15872617E-02 -0.17866802E-02 -0.19389961E-02 -0.20488409E-02 -0.21206119E-02
-0.21584721E-02 -0.21663507E-02 -0.21479446E-02 -0.21067212E-02 -0.20459209E-02
-0.19685614E-02 -0.18774423E-02 -0.17751500E-02 -0.16640637E-02 -0.15463614E-02
-0.14240269E-02 -0.12988565E-02 -0.11724668E-02 -0.10463020E-02 -0.92164196E-03
-0.79961048E-03 -0.68118320E-03 -0.56719612E-03 -0.45835388E-03 -0.35523812E-03
-0.25831579E-03 -0.16794738E-03 -0.84395079E-04 -0.78307225E-05 0.61656357E-04
0.12405172E-03 0.17940841E-03 0.22783981E-03 0.26951271E-03 0.30464071E-03
0.33347787E-03 0.35631269E-03 0.37346241E-03 0.38526756E-03 0.39208695E-03
0.39429292E-03 0.39226688E-03 0.38639530E-03 0.37706591E-03 0.36466431E-03
0.34957085E-03 0.33215782E-03 0.31278700E-03 0.29180746E-03 0.26955365E-03
0.24634378E-03 0.22247848E-03 0.19823965E-03 0.17388966E-03 0.14967064E-03
0.12580410E-03 0.10249068E-03 0.79910122E-04 0.58221386E-04 0.37562930E-04
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kinetic energy density (partial)
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-0.27491870E-06 -0.33375847E-06 -0.38899895E-06 -0.44021960E-06 -0.48703938E-06
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-0.26945827E-06 -0.21551023E-06 -0.16042187E-06 -0.10467398E-06 -0.48746791E-07
0.68840570E-08 0.61751476E-07 0.11540076E-06 0.16739328E-06 0.21730994E-06
0.26475452E-06 0.30935668E-06 0.35077479E-06 0.38869843E-06 0.42285062E-06
0.45298977E-06 0.47891119E-06 0.50044844E-06 0.51747422E-06 0.52990091E-06
0.53768090E-06 0.54080640E-06 0.53930908E-06 0.53325927E-06 0.52276488E-06
0.50797004E-06 0.48905343E-06 0.46622633E-06 0.43973044E-06 0.40983547E-06
0.37683650E-06 0.34105119E-06 0.30281680E-06 0.26248713E-06 0.22042932E-06
0.17702058E-06 0.13264488E-06 0.87689636E-07 0.42542405E-07 -0.24124007E-08
-0.46796711E-07 -0.90241912E-07 -0.13239184E-06 -0.17290563E-06 -0.21146041E-06
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-0.39809536E-06 -0.37987759E-06 -0.35865893E-06 -0.33465487E-06 -0.30810183E-06
atomic pseudo charge-density
0.14000000E+02 0.13985961E+02 0.13944033E+02 0.13874774E+02 0.13779091E+02
0.13658208E+02 0.13513626E+02 0.13347071E+02 0.13160440E+02 0.12955752E+02
0.12735088E+02 0.12500545E+02 0.12254193E+02 0.11998033E+02 0.11733972E+02
0.11463795E+02 0.11189153E+02 0.10911548E+02 0.10632335E+02 0.10352717E+02
0.10073750E+02 0.97963519E+01 0.95213089E+01 0.92492863E+01 0.89808390E+01
0.87164225E+01 0.84564036E+01 0.82010708E+01 0.79506444E+01 0.77052852E+01
0.74651032E+01 0.72301651E+01 0.70005011E+01 0.67761111E+01 0.65569701E+01
0.63430330E+01 0.61342385E+01 0.59305128E+01 0.57317730E+01 0.55379292E+01
0.53488871E+01 0.51645497E+01 0.49848191E+01 0.48095975E+01 0.46387881E+01
0.44722966E+01 0.43100308E+01 0.41519019E+01 0.39978244E+01 0.38477163E+01
0.37014994E+01 0.35590990E+01 0.34204440E+01 0.32854666E+01 0.31541026E+01
0.30262905E+01 0.29019717E+01 0.27810904E+01 0.26635928E+01 0.25494273E+01
0.24385441E+01 0.23308948E+01 0.22264324E+01 0.21251109E+01 0.20268851E+01
0.19317104E+01 0.18395427E+01 0.17503380E+01 0.16640525E+01 0.15806424E+01
0.15000635E+01 0.14222714E+01 0.13472214E+01 0.12748683E+01 0.12051663E+01
0.11380691E+01 0.10735298E+01 0.10115008E+01 0.95193393E+00 0.89478038E+00
0.83999064E+00 0.78751463E+00 0.73730167E+00 0.68930050E+00 0.64345936E+00
0.59972601E+00 0.55804776E+00 0.51837156E+00 0.48064403E+00 0.44481154E+00
0.41082024E+00 0.37861615E+00 0.34814522E+00 0.31935339E+00 0.29218665E+00
0.26659113E+00 0.24251313E+00 0.21989922E+00 0.19869629E+00 0.17885161E+00
0.16031290E+00 0.14302837E+00 0.12694682E+00 0.11201766E+00 0.98190962E-01
0.85417556E-01 0.73649032E-01 0.62837813E-01 0.52937196E-01 0.43901389E-01
0.35685559E-01 0.28245862E-01 0.21539485E-01 0.15524668E-01 0.10160743E-01
0.54081512E-02 0.12284723E-02 -0.24155584E-02 -0.55600310E-02 -0.82398470E-02
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-0.11708380E-01 -0.10658141E-01 -0.95665919E-02 -0.84465313E-02 -0.73097677E-02
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-0.68199098E-03 0.31822919E-03 0.12728167E-02 0.21775149E-02 0.30287413E-02
0.38235528E-02 0.45596118E-02 0.52351514E-02 0.58489415E-02 0.64002544E-02
0.68888313E-02 0.73148488E-02 0.76788859E-02 0.79818913E-02 0.82251521E-02
0.84102620E-02 0.85390909E-02 0.86137555E-02 0.86365898E-02 0.86101177E-02
0.85370255E-02 0.84201357E-02 0.82623823E-02 0.80667865E-02 0.78364337E-02
0.75744516E-02 0.72839898E-02 0.69681999E-02 0.66302171E-02 0.62731434E-02
0.59000310E-02 0.55138679E-02 0.51175641E-02 0.47139391E-02 0.43057106E-02
0.38954844E-02 0.34857455E-02 0.30788503E-02 0.26770194E-02 0.22823325E-02
0.18967235E-02 0.15219769E-02 0.11597252E-02 0.81144729E-03 0.47846746E-03
0.16195584E-03 -0.13707091E-03 -0.41774781E-03 -0.67935914E-03 -0.92133530E-03
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0.97074479E-04 0.20033868E-03 0.29768442E-03 0.38871989E-03 0.47311086E-03
0.55058033E-03 0.62090781E-03 0.68392837E-03 0.73953130E-03 0.78765860E-03
0.82830312E-03 0.86150657E-03 0.88735723E-03 0.90598752E-03 0.91757138E-03
0.92232149E-03 0.92048642E-03 0.91234759E-03 0.89821620E-03 0.87843012E-03
0.85335063E-03 0.82335930E-03 0.78885472E-03 0.75024930E-03 0.70796617E-03
0.66243601E-03 0.61409406E-03 0.56337711E-03 0.51072074E-03 0.45655647E-03
0.40130926E-03 0.34539493E-03 0.28921791E-03 0.23316901E-03 0.17762347E-03
0.12293907E-03 0.69454472E-04 0.17487781E-04 -0.32664799E-04 -0.80730067E-04
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-0.38720228E-03 -0.36951955E-03 -0.34987421E-03 -0.32846756E-03 -0.30550590E-03
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-0.99009632E-05 0.15774373E-04 0.40502631E-04 0.64145280E-04 0.86575629E-04
0.10767928E-03 0.12735451E-03 0.14551252E-03 0.16207764E-03 0.17698738E-03
0.19019246E-03 0.20165671E-03 0.21135690E-03 0.21928246E-03 0.22543519E-03
0.22982883E-03 0.23248860E-03 0.23345070E-03 0.23276168E-03 0.23047783E-03
0.22666449E-03 0.22139537E-03 0.21475173E-03 0.20682166E-03 0.19769925E-03
0.18748378E-03 0.17627891E-03 0.16419181E-03 0.15133238E-03 0.13781242E-03
0.12374479E-03 0.10924265E-03 0.94418679E-04 0.79384343E-04 0.64249165E-04
0.49120061E-04 0.34100696E-04 0.19290881E-04 0.47860219E-05 -0.93233945E-05
-0.22952261E-04 -0.36021265E-04 -0.48457246E-04 -0.60193510E-04 -0.71170087E-04
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-0.10935630E-04 -0.25485258E-05 0.56289714E-05 0.13546695E-04 0.21157619E-04
0.28418085E-04 0.35288004E-04 0.41731029E-04 0.47714696E-04 0.53210534E-04
0.58194152E-04 0.62645285E-04 0.66547823E-04 0.69889804E-04 0.72663383E-04
0.74864770E-04 0.76494149E-04 0.77555570E-04 0.78056812E-04 0.78009239E-04
0.77427618E-04 0.76329937E-04 0.74737193E-04 0.72673172E-04 0.70164218E-04
0.67238982E-04 0.63928177E-04 0.60264309E-04 0.56281418E-04 0.52014808E-04
0.47500775E-04 0.42776341E-04 0.37878984E-04 0.32846381E-04 0.27716142E-04
0.22525568E-04 0.17311406E-04 0.12109618E-04 0.69551639E-05 0.18817882E-05
-0.30781687E-05 -0.78939525E-05 -0.12536559E-04 -0.16978884E-04 -0.21195853E-04
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-0.82568438E-05 -0.50139614E-05 -0.18109728E-05 0.13315440E-05 0.43938913E-05
0.73573606E-05 0.10204333E-04 0.12918370E-04 0.15484293E-04 0.17888258E-04
0.20117810E-04 0.22161938E-04 0.24011113E-04 0.25657314E-04 0.27094050E-04
0.28316366E-04 0.29320840E-04 0.30105574E-04 0.30670166E-04 0.31015685E-04
0.31144629E-04 0.31060874E-04 0.30769622E-04 0.30277333E-04 0.29591660E-04
0.28721366E-04 0.27676248E-04 0.26467045E-04 0.25105352E-04 0.23603520E-04
0.21974563E-04 0.20232056E-04 0.18390035E-04 0.16462894E-04 0.14465283E-04
0.12412008E-04 0.10317930E-04 0.81978675E-05 0.60664970E-05 0.39382639E-05
0.18272912E-05 -0.25270623E-06 -0.22885027E-05 -0.42674380E-05 -0.61774882E-05
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0.11074665E-05 0.24855645E-05 0.38217869E-05 0.51079882E-05 0.63365012E-05
0.75001786E-05 0.85924307E-05 0.96072584E-05 0.10539282E-04 0.11383766E-04
0.12136638E-04 0.12794506E-04 0.13354663E-04 0.13815102E-04 0.14174507E-04
0.14432258E-04 0.14588417E-04 0.14643720E-04 0.14599558E-04 0.14457957E-04
0.14221555E-04 0.13893573E-04 0.13477786E-04 0.12978486E-04 0.12400445E-04
0.11748878E-04 0.11029402E-04 0.10247986E-04 0.94109120E-05 0.85247272E-05
0.75961943E-05 0.66322448E-05 0.56399300E-05 0.46263729E-05 0.35987195E-05
0.25640915E-05 0.15295394E-05 0.50199714E-06 -0.51176199E-06 -0.15051675E-05
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0.58524079E-05 0.62806310E-05 0.66595736E-05 0.69874151E-05 0.72627079E-05
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0.47537474E-05 0.42580274E-05 0.37407151E-05 0.32056521E-05 0.26567438E-05
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0.30332945E-05 0.33049211E-05 0.35500195E-05 0.37673013E-05 0.39556866E-05
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0.40262424E-05 0.38610091E-05 0.36717817E-05 0.34601983E-05 0.32280256E-05
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15.1178079086314 T
Non local Part
2 2 1.35484487718231
64.4028383503935 -40.9746890070744 -40.9746890070744
23.7027583782410
Reciprocal Space Part
0.00000000E+00 0.65266252E-02 0.26130684E-01 0.58882780E-01 0.10489417E+00
0.16430734E+00 0.23728321E+00 0.32398537E+00 0.42456178E+00 0.53912462E+00
0.66772873E+00 0.81034949E+00 0.96686073E+00 0.11370135E+01 0.13204161E+01
0.15165168E+01 0.17245888E+01 0.19437188E+01 0.21727998E+01 0.24105276E+01
0.26554020E+01 0.29057335E+01 0.31596536E+01 0.34151310E+01 0.36699917E+01
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Real Space Part
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Reciprocal Space Part
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0.72632244E+00 0.10214355E+01 0.13516344E+01 0.17083721E+01 0.20823289E+01
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0.41228075E+01 0.43371624E+01 0.44926331E+01 0.45827239E+01 0.46022025E+01
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Real Space Part
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Non local Part
0 2 1.35484487718231
6.55937706689271 -12.1958935332637 -12.1958935332637
23.5971256918002
Reciprocal Space Part
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0.91833759E-01 0.83522374E-01 0.72535807E-01 0.59625819E-01 0.45536177E-01
Real Space Part
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0.18763597E+00 0.89256916E-01 0.26714068E-01 0.13184998E-02 0.00000000E+00
Reciprocal Space Part
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0.55110793E+01 0.48944269E+01 0.41891343E+01 0.34061805E+01 0.25576725E+01
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-0.89203375E+01 -0.85983900E+01 -0.82076174E+01 -0.77565949E+01 -0.72544706E+01
-0.67107794E+01 -0.61352560E+01 -0.55376522E+01 -0.49275619E+01 -0.43142563E+01
-0.37065330E+01 -0.31125813E+01 -0.25398656E+01 -0.19950291E+01 -0.14838178E+01
-0.10110270E+01 -0.58046852E+00 -0.19496058E+00 0.14366314E+00 0.43452417E+00
0.67765263E+00 0.87392478E+00 0.10249870E+01 0.11331684E+01 0.12013854E+01
0.12330393E+01 0.12319111E+01 0.12020553E+01 0.11476949E+01 0.10731202E+01
0.98259391E+00 0.88026303E+00 0.77008044E+00 0.65573654E+00 0.54060207E+00
0.42768280E+00 0.31958604E+00 0.21849932E+00 0.12618045E+00 0.43958723E-01
-0.27253793E-01 -0.86941829E-01 -0.13495858E+00 -0.17149074E+00 -0.19701836E+00
-0.21227090E+00 -0.21818089E+00 -0.21583669E+00 -0.20643550E+00 -0.19123803E+00
-0.17152569E+00 -0.14856138E+00 -0.12355462E+00 -0.97631558E-01 -0.71810308E-01
-0.46981832E-01 -0.23896431E-01 -0.31557489E-02 0.14789990E-01 0.29639857E-01
0.41235729E-01 0.49551999E-01 0.54682140E-01 0.56822808E-01 0.56256188E-01
0.53331298E-01 0.48444911E-01 0.42022752E-01 0.34501524E-01 0.26312284E-01
Real Space Part
-0.21546762E+02 -0.21539845E+02 -0.21519066E+02 -0.21484342E+02 -0.21435536E+02
-0.21372459E+02 -0.21294870E+02 -0.21202482E+02 -0.21094965E+02 -0.20971947E+02
-0.20833021E+02 -0.20677753E+02 -0.20505681E+02 -0.20316328E+02 -0.20109206E+02
-0.19883821E+02 -0.19639686E+02 -0.19376323E+02 -0.19093277E+02 -0.18790119E+02
-0.18466462E+02 -0.18121961E+02 -0.17756332E+02 -0.17369352E+02 -0.16960876E+02
-0.16530840E+02 -0.16079276E+02 -0.15606314E+02 -0.15112196E+02 -0.14597281E+02
-0.14062052E+02 -0.13507127E+02 -0.12933259E+02 -0.12341345E+02 -0.11732431E+02
-0.11107711E+02 -0.10468533E+02 -0.98163974E+01 -0.91529553E+01 -0.84800085E+01
-0.77995034E+01 -0.71135252E+01 -0.64242902E+01 -0.57341356E+01 -0.50455077E+01
-0.43609474E+01 -0.36830742E+01 -0.30145680E+01 -0.23581482E+01 -0.17165521E+01
-0.10925102E+01 -0.48872096E+00 0.92176544E-01 0.64763037E+00 0.11752046E+01
0.16726084E+01 0.21377244E+01 0.25686371E+01 0.29636595E+01 0.33213580E+01
0.36405747E+01 0.39204475E+01 0.41604254E+01 0.43602806E+01 0.45201164E+01
0.46403691E+01 0.47218060E+01 0.47655179E+01 0.47729058E+01 0.47456633E+01
0.46857543E+01 0.45953860E+01 0.44769784E+01 0.43331310E+01 0.41665866E+01
0.39801955E+01 0.37768768E+01 0.35595818E+01 0.33312589E+01 0.30948189E+01
0.28531050E+01 0.26088649E+01 0.23647271E+01 0.21231817E+01 0.18865644E+01
0.16570457E+01 0.14366242E+01 0.12271224E+01 0.10301879E+01 0.84729550E+00
0.67975336E+00 0.52871010E+00 0.39516305E+00 0.27996821E+00 0.18384866E+00
0.10740728E+00 0.51132337E-01 0.15314713E-01 0.75645508E-03 0.00000000E+00
Non local Part
1 2 1.35484487718231
2.01262271749813 3.38585145671228 3.38585145671228
5.70844931155151
Reciprocal Space Part
0.00000000E+00 0.45747512E+01 0.90258364E+01 0.13232154E+02 0.17077675E+02
0.20453845E+02 0.23261817E+02 0.25414486E+02 0.26838258E+02 0.27474545E+02
0.27280920E+02 0.26231948E+02 0.24319643E+02 0.21553562E+02 0.17960536E+02
0.13584039E+02 0.84832198E+01 0.27316127E+01 -0.35844327E+01 -0.10367573E+02
-0.17511497E+02 -0.24903114E+02 -0.32424853E+02 -0.39957019E+02 -0.47380161E+02
-0.54577399E+02 -0.61436656E+02 -0.67852754E+02 -0.73729332E+02 -0.78980542E+02
-0.83532503E+02 -0.87324473E+02 -0.90309732E+02 -0.92456154E+02 -0.93746474E+02
-0.94178242E+02 -0.93763478E+02 -0.92528046E+02 -0.90510759E+02 -0.87762254E+02
-0.84343661E+02 -0.80325100E+02 -0.75784046E+02 -0.70803610E+02 -0.65470752E+02
-0.59874503E+02 -0.54104194E+02 -0.48247768E+02 -0.42390176E+02 -0.36611915E+02
-0.30987716E+02 -0.25585413E+02 -0.20465009E+02 -0.15677947E+02 -0.11266600E+02
-0.72639764E+01 -0.36936313E+01 -0.56979228E+00 0.21023312E+01 0.43260617E+01
0.61126128E+01 0.74803178E+01 0.84537504E+01 0.90627655E+01 0.93414851E+01
0.93272573E+01 0.90596138E+01 0.85792492E+01 0.79270466E+01 0.71431689E+01
0.62662328E+01 0.53325806E+01 0.43756607E+01 0.34255243E+01 0.25084437E+01
0.16466518E+01 0.85820141E+00 0.15693996E+00 -0.44740939E+00 -0.94906917E+00
-0.13459439E+01 -0.16392842E+01 -0.18332936E+01 -0.19346922E+01 -0.19522526E+01
-0.18963229E+01 -0.17783507E+01 -0.16104206E+01 -0.14048183E+01 -0.11736290E+01
-0.92838192E+00 -0.67974398E+00 -0.43726958E+00 -0.20920816E+00 -0.23706553E-02
0.17794638E+00 0.32798142E+00 0.44547761E+00 0.52960652E+00 0.58085250E+00
Real Space Part
0.00000000E+00 -0.10898993E+02 -0.21764309E+02 -0.32562351E+02 -0.43259681E+02
-0.53823104E+02 -0.64219747E+02 -0.74417139E+02 -0.84383298E+02 -0.94086812E+02
-0.10349692E+03 -0.11258361E+03 -0.12131769E+03 -0.12967088E+03 -0.13761592E+03
-0.14512665E+03 -0.15217808E+03 -0.15874652E+03 -0.16480967E+03 -0.17034669E+03
-0.17533834E+03 -0.17976703E+03 -0.18361699E+03 -0.18687428E+03 -0.18952698E+03
-0.19156523E+03 -0.19298136E+03 -0.19376998E+03 -0.19392806E+03 -0.19345506E+03
-0.19235298E+03 -0.19062646E+03 -0.18828286E+03 -0.18533230E+03 -0.18178777E+03
-0.17766513E+03 -0.17298317E+03 -0.16776362E+03 -0.16203114E+03 -0.15581334E+03
-0.14914069E+03 -0.14204652E+03 -0.13456687E+03 -0.12674044E+03 -0.11860837E+03
-0.11021415E+03 -0.10160333E+03 -0.92823339E+02 -0.83923173E+02 -0.74953094E+02
-0.65964280E+02 -0.57008448E+02 -0.48137437E+02 -0.39402775E+02 -0.30855210E+02
-0.22544230E+02 -0.14517570E+02 -0.68207076E+01 0.50363417E+00 0.74159717E+01
0.13880528E+02 0.19865669E+02 0.25344292E+02 0.30294174E+02 0.34698249E+02
0.38544823E+02 0.41827708E+02 0.44546273E+02 0.46705416E+02 0.48315440E+02
0.49391845E+02 0.49955040E+02 0.50029977E+02 0.49645704E+02 0.48834881E+02
0.47633243E+02 0.46079017E+02 0.44212336E+02 0.42074663E+02 0.39708198E+02
0.37155340E+02 0.34458176E+02 0.31658025E+02 0.28795045E+02 0.25907899E+02
0.23033499E+02 0.20206816E+02 0.17460763E+02 0.14826141E+02 0.12331645E+02
0.10003920E+02 0.78676664E+01 0.59457621E+01 0.42594249E+01 0.28283646E+01
0.16709854E+01 0.80450366E+00 0.24407646E+00 0.95572747E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 -0.22766149E+01 -0.44847385E+01 -0.65573257E+01 -0.84301932E+01
-0.10043371E+02 -0.11342366E+02 -0.12279299E+02 -0.12813908E+02 -0.12914380E+02
-0.12558004E+02 -0.11731626E+02 -0.10431900E+02 -0.86653368E+01 -0.64481377E+01
-0.38058276E+01 -0.77269749E+00 0.26089342E+01 0.62896207E+01 0.10213826E+02
0.14321081E+02 0.18547227E+02 0.22825723E+02 0.27088986E+02 0.31269730E+02
0.35302288E+02 0.39123867E+02 0.42675740E+02 0.45904318E+02 0.48762107E+02
0.51208519E+02 0.53210525E+02 0.54743137E+02 0.55789722E+02 0.56342132E+02
0.56400661E+02 0.55973831E+02 0.55078015E+02 0.53736913E+02 0.51980897E+02
0.49846229E+02 0.47374200E+02 0.44610184E+02 0.41602644E+02 0.38402110E+02
0.35060156E+02 0.31628390E+02 0.28157484E+02 0.24696266E+02 0.21290882E+02
0.17984057E+02 0.14814452E+02 0.11816141E+02 0.90182048E+01 0.64444464E+01
0.41132373E+01 0.20374799E+01 0.22468885E+00 -0.13228178E+01 -0.26076283E+01
-0.36368593E+01 -0.44217023E+01 -0.49769107E+01 -0.53202408E+01 -0.54718631E+01
-0.54537588E+01 -0.52891169E+01 -0.50017448E+01 -0.46155068E+01 -0.41538010E+01
-0.36390853E+01 -0.30924596E+01 -0.25333128E+01 -0.19790354E+01 -0.14448041E+01
-0.94343534E+00 -0.48530940E+00 -0.78359648E-01 0.27187597E+00 0.56214780E+00
0.79133833E+00 0.96026491E+00 0.10714495E+01 0.11288642E+01 0.11376610E+01
0.11038948E+01 0.10342467E+01 0.93575672E+00 0.81557088E+00 0.68070975E+00
0.53786278E+00 0.39321214E+00 0.25228875E+00 0.11986204E+00 -0.13626066E-03
-0.10465488E+00 -0.19153383E+00 -0.25948576E+00 -0.30805086E+00 -0.33752905E+00
Real Space Part
0.00000000E+00 0.65066371E+01 0.12993359E+02 0.19440297E+02 0.25827679E+02
0.32135872E+02 0.38345435E+02 0.44437164E+02 0.50392144E+02 0.56191792E+02
0.61817915E+02 0.67252754E+02 0.72479039E+02 0.77480037E+02 0.82239611E+02
0.86742270E+02 0.90973224E+02 0.94918439E+02 0.98564696E+02 0.10189965E+03
0.10491187E+03 0.10759094E+03 0.10992746E+03 0.11191316E+03 0.11354091E+03
0.11480484E+03 0.11570032E+03 0.11622410E+03 0.11637429E+03 0.11615048E+03
0.11555375E+03 0.11458673E+03 0.11325365E+03 0.11156037E+03 0.10951443E+03
0.10712505E+03 0.10440320E+03 0.10136154E+03 0.98014498E+02 0.94378209E+02
0.90470509E+02 0.86310905E+02 0.81920515E+02 0.77322011E+02 0.72539527E+02
0.67598561E+02 0.62525856E+02 0.57349252E+02 0.52097529E+02 0.46800224E+02
0.41487426E+02 0.36189558E+02 0.30937131E+02 0.25760494E+02 0.20689557E+02
0.15753510E+02 0.10980538E+02 0.63975189E+01 0.20297392E+01 -0.20993964E+01
-0.59686371E+01 -0.95591425E+01 -0.12854714E+02 -0.15841999E+02 -0.18510653E+02
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-0.27653907E+02 -0.28070368E+02 -0.28199124E+02 -0.28056890E+02 -0.27662514E+02
-0.27036666E+02 -0.26201503E+02 -0.25180323E+02 -0.23997232E+02 -0.22676794E+02
-0.21243718E+02 -0.19722560E+02 -0.18137452E+02 -0.16511871E+02 -0.14868446E+02
-0.13228797E+02 -0.11613434E+02 -0.10041673E+02 -0.85316121E+01 -0.71001249E+01
-0.57628961E+01 -0.45344759E+01 -0.34283534E+01 -0.24570463E+01 -0.16321893E+01
-0.96465010E+00 -0.46459794E+00 -0.14100052E+00 -0.55155812E-02 0.00000000E+00
PAW radial sets
355 1.08941039747158
(5E20.12)
augmentation charges (non sperical)
0.806051130534E+00 -0.437452546533E+00 -0.123678700797E+00 0.169995451762E+00 -0.112694608630E+00
-0.182460444288E+00 -0.437452546533E+00 0.191925232589E+00 -0.401447699509E-01 0.728944734719E-01
0.519260325896E-02 0.430301336275E-02 -0.123678700797E+00 -0.401447699509E-01 -0.332648518560E+00
0.562349097841E+00 -0.135521991655E+00 -0.235159359781E+00 0.169995451762E+00 0.728944734719E-01
0.562349097841E+00 -0.963392251247E+00 0.221447487696E+00 0.385621229257E+00 -0.112694608630E+00
0.519260325896E-02 -0.135521991655E+00 0.221447487696E+00 -0.560112023258E-01 -0.970748295518E-01
-0.182460444288E+00 0.430301336275E-02 -0.235159359781E+00 0.385621229257E+00 -0.970748295518E-01
-0.168299015334E+00
uccopancies in atom
0.199999999936E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.200000000365E+01
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.666666668993E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
grid
0.571195927400E-04 0.589769794000E-04 0.608947636405E-04 0.628749094402E-04 0.649194446415E-04
0.670304630271E-04 0.692101264641E-04 0.714606671186E-04 0.737843897407E-04 0.761836740256E-04
0.786609770499E-04 0.812188357884E-04 0.838598697120E-04 0.865867834703E-04 0.894023696611E-04
0.923095116909E-04 0.953111867270E-04 0.984104687470E-04 0.101610531687E-03 0.104914652690E-03
0.108326215465E-03 0.111848713751E-03 0.115485754894E-03 0.119241063541E-03 0.123118485458E-03
0.127121991462E-03 0.131255681494E-03 0.135523788813E-03 0.139930684335E-03 0.144480881105E-03
0.149179038923E-03 0.154029969112E-03 0.159038639450E-03 0.164210179252E-03 0.169549884627E-03
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aepotential
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core charge-density
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0.316291431011E+02 0.307954119564E+02 0.300915161165E+02 0.295344416312E+02 0.291367254667E+02
0.289058537716E+02 0.288438041023E+02 0.289467590915E+02 0.292050152060E+02 0.296031042665E+02
0.301201365242E+02 0.307303620617E+02 0.314039345624E+02 0.321078515034E+02 0.328070387117E+02
0.334655427558E+02 0.340477895746E+02 0.345198621577E+02 0.348507456827E+02 0.350134869245E+02
0.349862166587E+02 0.347529889736E+02 0.343043992176E+02 0.336379520003E+02 0.327581616050E+02
0.316763788353E+02 0.304103502097E+02 0.289835270844E+02 0.274241532467E+02 0.257641693804E+02
0.240379811871E+02 0.222811445255E+02 0.205290254118E+02 0.188154947876E+02 0.171717172080E+02
0.156250885742E+02 0.141983701436E+02 0.129090538678E+02 0.117689776018E+02 0.107841895317E+02
0.995504402471E+01 0.927650457343E+01 0.873864021992E+01 0.832732295918E+01 0.802513573865E+01
0.781244677919E+01 0.766852433174E+01 0.757256267708E+01 0.750457176813E+01 0.744613591121E+01
0.738104181888E+01 0.729576106447E+01 0.717977037888E+01 0.702570107527E+01 0.682932025219E+01
0.658935815744E+01 0.630720597772E+01 0.598651502734E+01 0.563273138549E+01 0.525259999581E+01
0.485366959284E+01 0.444382542517E+01 0.403087115715E+01 0.362217522941E+01 0.322439084085E+01
0.284325302359E+01 0.248345131580E+01 0.214857250397E+01 0.184110496627E+01 0.156249396665E+01
0.131323661203E+01 0.109300459285E+01 0.900783636547E+00 0.735019586175E+00 0.593762510854E+00
0.474801971528E+00 0.375788376113E+00 0.294337126870E+00 0.228113878178E+00 0.174900602367E+00
0.132643259708E+00 0.994826784166E-01 0.737707930462E-01 0.540747005871E-01 0.391711080307E-01
0.280336923041E-01 0.198157014483E-01 0.138298285825E-01 0.952703030211E-02 0.647558174734E-02
0.434129836880E-02 0.286953328534E-02 0.186929117266E-02 0.119958772459E-02 0.758025342207E-03
0.471445249743E-03 0.288446722852E-03 0.173527968061E-03 0.102592900505E-03 0.595765323658E-04
0.339626123805E-04 0.189952304489E-04 0.104171079600E-04 0.559812099949E-05 0.294615225272E-05
0.151740994966E-05 0.764353241713E-06 0.376295109702E-06 0.180924302595E-06 0.848945619688E-07
0.388461252474E-07 0.173204572061E-07 0.751902676509E-08 0.317532655271E-08 0.130334588024E-08
0.519494451181E-09 0.200882516343E-09 0.752865547270E-10 0.273189704281E-10 0.958790201997E-11
0.325101474941E-11 0.106379299989E-11 0.335527424128E-12 0.101883724908E-12 0.297470707476E-13
0.834039331451E-14 0.224262026737E-14 0.577509633457E-15 0.142228777043E-15 0.334513376585E-16
kinetic energy-density
0.909543725604E+05 0.909709215700E+05 0.909996230876E+05 0.910408162019E+05 0.910948487091E+05
0.911620790533E+05 0.912428760045E+05 0.913376200097E+05 0.914467040169E+05 0.915705334784E+05
0.917095281106E+05 0.918641224802E+05 0.920347668568E+05 0.922219285571E+05 0.924260926986E+05
0.926477636715E+05 0.928874662123E+05 0.931457462998E+05 0.934231729932E+05 0.937203392427E+05
0.940378635574E+05 0.943763911025E+05 0.947365951861E+05 0.951191782519E+05 0.955248744768E+05
0.959544497717E+05 0.964087034197E+05 0.968884705930E+05 0.973946230164E+05 0.979280703902E+05
0.984897622565E+05 0.990806896253E+05 0.997018861755E+05 0.100354430357E+06 0.101039446810E+06
0.101758108421E+06 0.102511638184E+06 0.103301310762E+06 0.104128455106E+06 0.104994456006E+06
0.105900756890E+06 0.106848861678E+06 0.107840337630E+06 0.108876817672E+06 0.109960003282E+06
0.111091667244E+06 0.112273656661E+06 0.113507896073E+06 0.114796390737E+06 0.116141230022E+06
0.117544590981E+06 0.119008742058E+06 0.120536046945E+06 0.122128968605E+06 0.123790073429E+06
0.125522035557E+06 0.127327641352E+06 0.129209794009E+06 0.131171518330E+06 0.133215965641E+06
0.135346418825E+06 0.137566297539E+06 0.139879163515E+06 0.142288726036E+06 0.144798847398E+06
0.147413548828E+06 0.150137015856E+06 0.152973604516E+06 0.155927847158E+06 0.159004458166E+06
0.162208340483E+06 0.165544590907E+06 0.169018506673E+06 0.172635591073E+06 0.176401559403E+06
0.180322344527E+06 0.184404102685E+06 0.188653218663E+06 0.193076311033E+06 0.197680236800E+06
0.202472095953E+06 0.207459235386E+06 0.212649252369E+06 0.218049997425E+06 0.223669576518E+06
0.229516352498E+06 0.235598945486E+06 0.241926232598E+06 0.248507346164E+06 0.255351671023E+06
0.262468840162E+06 0.269868728938E+06 0.277561447605E+06 0.285557331881E+06 0.293866931479E+06
0.302500996294E+06 0.311470460273E+06 0.320786422362E+06 0.330460124641E+06 0.340502927331E+06
0.350926280126E+06 0.361741690151E+06 0.372960685571E+06 0.384594775239E+06 0.396655403634E+06
0.409153900905E+06 0.422101427781E+06 0.435508915377E+06 0.449386998161E+06 0.463745942435E+06
0.478595567001E+06 0.493945158067E+06 0.509803376812E+06 0.526178160194E+06 0.543076613868E+06
0.560504898095E+06 0.578468105699E+06 0.596970132155E+06 0.616013538296E+06 0.635599404640E+06
0.655727178764E+06 0.676394514515E+06 0.697597104703E+06 0.719328506742E+06 0.741579961973E+06
0.764340209840E+06 0.787595297066E+06 0.811328383327E+06 0.835519544212E+06 0.860145573362E+06
0.885179784612E+06 0.910591816669E+06 0.936347442018E+06 0.962408382044E+06 0.988732131565E+06
0.101527179480E+07 0.104197593627E+07 0.106878844976E+07 0.109564844870E+07 0.112249018192E+07
0.114924297866E+07 0.117583122684E+07 0.120217438911E+07 0.122818706103E+07 0.125377907568E+07
0.127885565962E+07 0.130331764428E+07 0.132706173732E+07 0.134998085812E+07 0.137196454097E+07
0.139289940975E+07 0.141266972666E+07 0.143115801724E+07 0.144824577329E+07 0.146381423398E+07
0.147774524468E+07 0.148992219157E+07 0.150023100912E+07 0.150856125542E+07 0.151480724945E+07
0.151886926193E+07 0.152065475023E+07 0.152007962524E+07 0.151706953683E+07 0.151156116214E+07
0.150350347915E+07 0.149285900641E+07 0.147960498787E+07 0.146373450057E+07 0.144525746178E+07
0.142420151130E+07 0.140061274452E+07 0.137455627196E+07 0.134611658176E+07 0.131539768291E+07
0.128252300948E+07 0.124763506836E+07 0.121089481667E+07 0.117248075895E+07 0.113258775845E+07
0.109142556132E+07 0.104921703755E+07 0.100619614692E+07 0.962605643458E+06 0.918694537373E+06
0.874715340737E+06 0.830921128142E+06 0.787562462330E+06 0.744884230563E+06 0.703122460527E+06
0.662501182079E+06 0.623229404717E+06 0.585498276426E+06 0.549478482724E+06 0.515317936910E+06
0.483139805648E+06 0.453040908465E+06 0.425090525058E+06 0.399329639875E+06 0.375770648277E+06
0.354397542317E+06 0.335166586346E+06 0.318007483131E+06 0.302825020467E+06 0.289501176654E+06
0.277897651590E+06 0.267858778913E+06 0.259214764336E+06 0.251785186300E+06 0.245382687620E+06
0.239816781020E+06 0.234897687508E+06 0.230440124056E+06 0.226266956754E+06 0.222212636428E+06
0.218126336691E+06 0.213874718792E+06 0.209344253895E+06 0.204443041499E+06 0.199102072887E+06
0.193275900820E+06 0.186942691472E+06 0.180103651471E+06 0.172781841743E+06 0.165020409198E+06
0.156880285802E+06 0.148437420603E+06 0.139779622896E+06 0.131003106164E+06 0.122208835817E+06
0.113498802998E+06 0.104972367805E+06 0.967228329055E+05 0.888344027261E+05 0.813796584437E+05
0.744176311979E+05 0.679924951778E+05 0.621328606754E+05 0.568516375227E+05 0.521464504374E+05
0.480005886086E+05 0.443844518891E+05 0.412574269171E+05 0.385701007854E+05 0.362667017847E+05
0.342876463822E+05 0.325720694292E+05 0.310602208660E+05 0.296956262828E+05 0.284269285229E+05
0.272093509802E+05 0.260057478216E+05 0.247872301975E+05 0.235333789712E+05 0.222320724909E+05
0.208789717808E+05 0.194767152898E+05 0.180338816220E+05 0.165637828485E+05 0.150831545359E+05
0.136108130532E+05 0.121663567617E+05 0.107689865724E+05 0.943651897871E+04 0.818462540113E+04
0.702627190045E+04 0.597129035230E+04 0.502601322158E+04 0.419303658629E+04 0.347128789622E+04
0.285651312393E+04 0.234201628306E+04 0.191934797021E+04 0.157884537868E+04 0.131010091287E+04
0.110241475977E+04 0.945223350571E+03 0.828477501991E+03 0.742950325348E+03 0.680464213863E+03
0.634033512621E+03 0.597925523924E+03 0.567647879949E+03 0.539874492661E+03 0.512324996841E+03
0.483613532813E+03 0.453082045905E+03 0.420631546382E+03 0.386562122640E+03 0.351429611710E+03
0.315923974807E+03 0.280771704515E+03 0.246662464821E+03 0.214198536168E+03 0.183864240061E+03
0.156012314777E+03 0.130863443568E+03 0.108515531153E+03 0.889594528295E+02 0.720984495384E+02
0.577688386184E+02 0.457602384197E+02 0.358340248243E+02 0.277392154627E+02 0.212253882925E+02
0.160525667083E+02 0.119982366765E+02 0.886180835033E+01 0.646691204814E+01 0.466194809718E+01
0.331930871975E+01 0.233366635523E+01 0.161968091300E+01 0.110942117708E+01 0.749730418091E+00
0.499701039121E+00 0.328364680760E+00 0.212656449989E+00 0.135675669294E+00 0.852398391793E-01
0.527117041278E-01 0.320695158936E-01 0.191860819244E-01 0.112814993213E-01 0.651632184583E-02
0.369532338393E-02 0.205620430644E-02 0.112197833901E-02 0.599982615536E-03 0.314233003428E-03
0.161078801552E-03 0.807615556254E-04 0.395775173006E-04 0.189434613020E-04 0.884947243896E-05
0.403174835989E-05 0.178997841067E-05 0.773801489327E-06 0.325443422996E-06 0.133048220373E-06
0.528249852332E-07 0.203498023237E-07 0.759886919347E-08 0.274767960445E-08 0.961068284110E-09
0.324816464025E-09 0.105955579158E-09 0.333196077282E-10 0.100887323224E-10 0.293756150428E-11
0.821460970840E-12 0.220320909386E-12 0.565973277726E-13 0.139057197988E-13 0.326300105573E-14
mkinetic energy-density pseudized
0.770396974721E-06 0.821314358365E-06 0.875596993975E-06 0.933467299121E-06 0.995162391477E-06
0.106093506040E-05 0.113105480268E-05 0.120580892683E-05 0.128550373024E-05 0.137046575423E-05
0.146104312204E-05 0.155760696518E-05 0.166055294414E-05 0.177030286956E-05 0.188730643056E-05
0.201204303727E-05 0.214502378519E-05 0.228679354934E-05 0.243793321684E-05 0.259906206701E-05
0.277084030883E-05 0.295397178607E-05 0.314920686120E-05 0.335734548993E-05 0.357924049896E-05
0.381580108034E-05 0.406799651677E-05 0.433686015317E-05 0.462349363066E-05 0.492907140045E-05
0.525484553601E-05 0.560215086334E-05 0.597241043021E-05 0.636714133704E-05 0.678796095296E-05
0.723659354288E-05 0.771487733245E-05 0.822477203996E-05 0.876836690613E-05 0.934788925451E-05
0.996571361771E-05 0.106243714668E-04 0.113265615835E-04 0.120751611188E-04 0.128732373808E-04
0.137240604034E-04 0.146311163448E-04 0.155981217712E-04 0.166290388854E-04 0.177280917614E-04
0.188997836520E-04 0.201489154404E-04 0.214806053109E-04 0.229003097207E-04 0.244138457565E-04
0.260274149696E-04 0.277476287856E-04 0.295815355947E-04 0.315366496304E-04 0.336209817592E-04
0.358430723035E-04 0.382120260343E-04 0.407375494773E-04 0.434299906837E-04 0.463003816297E-04
0.493604834189E-04 0.526228344716E-04 0.561008018987E-04 0.598086362720E-04 0.637615300132E-04
0.679756796429E-04 0.724683521430E-04 0.772579557050E-04 0.823641151550E-04 0.878077523626E-04
0.936111719648E-04 0.997981527546E-04 0.106394045111E-03 0.113425874865E-03 0.120922454037E-03
0.128914498883E-03 0.137434755750E-03 0.146518135248E-03 0.156201855285E-03 0.166525593563E-03
0.177531650142E-03 0.189265120758E-03 0.201774081589E-03 0.215109786233E-03 0.229326875707E-03
0.244483602317E-03 0.260642068333E-03 0.277868480433E-03 0.296233420955E-03 0.315812137091E-03
0.336684849177E-03 0.358937079368E-03 0.382660002026E-03 0.407950817270E-03 0.434913149203E-03
0.463657470469E-03 0.494301554851E-03 0.526970959788E-03 0.561799540777E-03 0.598929999761E-03
0.638514469767E-03 0.680715138160E-03 0.725704911099E-03 0.773668121889E-03 0.824801286138E-03
0.879313906822E-03 0.937429332531E-03 0.999385672438E-03 0.106543677172E-02 0.113585325139E-02
0.121092361693E-02 0.129095544005E-02 0.137627661858E-02 0.146723671962E-02 0.156420841140E-02
0.166758898973E-02 0.177780200527E-02 0.189529899835E-02 0.202056134831E-02 0.215410224509E-02
0.229646879096E-02 0.244824424110E-02 0.261005039218E-02 0.278255012864E-02 0.296645013719E-02
0.316250380050E-02 0.337151428200E-02 0.359433781435E-02 0.383188720507E-02 0.408513557350E-02
0.435512033462E-02 0.464294744567E-02 0.494979593316E-02 0.527692271864E-02 0.562566776291E-02
0.599745954970E-02 0.639382093110E-02 0.681637535868E-02 0.726685352555E-02 0.774710044659E-02
0.825908300548E-02 0.880489799939E-02 0.938678071401E-02 0.100071140638E-01 0.106684383344E-01
0.113734615676E-01 0.121250706291E-01 0.129263430069E-01 0.137805593853E-01 0.146912170468E-01
0.156620441567E-01 0.166970149867E-01 0.178003661402E-01 0.189766138443E-01 0.202305723786E-01
0.215673737148E-01 0.229924884455E-01 0.245117480885E-01 0.261313688532E-01 0.278579769667E-01
0.296986356602E-01 0.316608739233E-01 0.337527171415E-01 0.359827197382E-01 0.383599999527E-01
0.408942768895E-01 0.435959099881E-01 0.464759410686E-01 0.495461391171E-01 0.528190479900E-01
0.563080372209E-01 0.600273561316E-01 0.639921914557E-01 0.682187286992E-01 0.727242174763E-01
0.775270410703E-01 0.826467904878E-01 0.881043432881E-01 0.939219474872E-01 0.100123310854E+00
0.106733695934E+00 0.113780021153E+00 0.121290968382E+00 0.129297097350E+00 0.137830967331E+00
0.146927266545E+00 0.156622949730E+00 0.166957384387E+00 0.177972506203E+00 0.189712984196E+00
0.202226396152E+00 0.215563414946E+00 0.229778006372E+00 0.244927639132E+00 0.261073507670E+00
0.278280768543E+00 0.296618791086E+00 0.316161423116E+00 0.336987272470E+00 0.359180005192E+00
0.382828661204E+00 0.408027988308E+00 0.434878795404E+00 0.463488325790E+00 0.493970651454E+00
0.526447089224E+00 0.561046639680E+00 0.597906449679E+00 0.637172299338E+00 0.678999114266E+00
0.723551503793E+00 0.771004325858E+00 0.821543279131E+00 0.875365522818E+00 0.932680324464E+00
0.993709735875E+00 0.105868929707E+01 0.112786876793E+01 0.120151288683E+01 0.127990215534E+01
0.136333364744E+01 0.145212184130E+01 0.154659947120E+01 0.164711839622E+01 0.175405048178E+01
0.186778848909E+01 0.198874696660E+01 0.211736313616E+01 0.225409776552E+01 0.239943601700E+01
0.255388826048E+01 0.271799083678E+01 0.289230675535E+01 0.307742630747E+01 0.327396757334E+01
0.348257679808E+01 0.370392860816E+01 0.393872603559E+01 0.418770031267E+01 0.445161039505E+01
0.473124216532E+01 0.502740726315E+01 0.534094148131E+01 0.567270265943E+01 0.602356799950E+01
0.639443071834E+01 0.678619594309E+01 0.719977574570E+01 0.763608320239E+01 0.809602535256E+01
0.858049492114E+01 0.909036065633E+01 0.962645612408E+01 0.101895667894E+02 0.107804152052E+02
0.113996441197E+02 0.120477973087E+02 0.127252979345E+02 0.134324242316E+02 0.141692823302E+02
0.149357760339E+02 0.157315733939E+02 0.165560699493E+02 0.174083485513E+02 0.182871357424E+02
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-0.290836678806E+03 -0.288964290512E+03 -0.286996500032E+03 -0.284930334546E+03 -0.282762980542E+03
-0.280491825746E+03 -0.278114505424E+03 -0.275628953245E+03 -0.273033456839E+03 -0.270326718164E+03
-0.267507918773E+03 -0.264576790016E+03 -0.261533688184E+03 -0.258379674533E+03 -0.255116600031E+03
-0.251747194519E+03 -0.248275159647E+03 -0.244705264404E+03 -0.241043440990E+03 -0.237296876901E+03
-0.233474095718E+03 -0.229585013340E+03 -0.225640946730E+03 -0.221654536810E+03 -0.217639524138E+03
-0.213610286007E+03 -0.209581015855E+03 -0.205564430961E+03 -0.201570002804E+03 -0.197602026721E+03
-0.193658445287E+03 -0.189731936767E+03 -0.185814275659E+03 -0.181901204866E+03 -0.177986345645E+03
-0.174026318600E+03 -0.169889947328E+03 -0.165388547649E+03 -0.160484211527E+03 -0.156498880547E+03
-0.152607134436E+03 -0.148735148837E+03 -0.144870327744E+03 -0.141023225384E+03 -0.137193399100E+03
-0.133457200658E+03 -0.129807490319E+03 -0.126235109880E+03 -0.122740858035E+03 -0.119325190342E+03
-0.115988236162E+03 -0.112729860391E+03 -0.109549670764E+03 -0.106447041704E+03 -0.103421102861E+03
-0.100470735171E+03 -0.975945702860E+02 -0.947910045422E+02 -0.920582328027E+02 -0.893943053999E+02
-0.867972043522E+02 -0.842649313237E+02 -0.817955958954E+02 -0.793874913613E+02 -0.770391587138E+02
-0.747494048080E+02 -0.725173236096E+02 -0.703422735759E+02 -0.682238459737E+02 -0.661618178560E+02
-0.641560944262E+02 -0.622066427277E+02 -0.603134183504E+02 -0.584762878669E+02 -0.566949519515E+02
-0.549688767636E+02 -0.532972428848E+02 -0.516789205580E+02 -0.501124766046E+02 -0.485962128407E+02
-0.471282298264E+02 -0.457065053784E+02 -0.443289757719E+02 -0.429936090289E+02 -0.416984631366E+02
core charge-density (pseudized)
0.632686612952E-08 0.674502388526E-08 0.719081868969E-08 0.766607714156E-08 0.817274656396E-08
0.871290298318E-08 0.928875963507E-08 0.990267603356E-08 0.105571676385E-07 0.112549161624E-07
0.119987805587E-07 0.127918087358E-07 0.136372500458E-07 0.145385685980E-07 0.154994574533E-07
0.165238537555E-07 0.176159548639E-07 0.187802355510E-07 0.200214663379E-07 0.213447330410E-07
0.227554576099E-07 0.242594203444E-07 0.258627835776E-07 0.275721169262E-07 0.293944242083E-07
0.313371721412E-07 0.334083209351E-07 0.356163569097E-07 0.379703272655E-07 0.404798771540E-07
0.431552891977E-07 0.460075256221E-07 0.490482731721E-07 0.522899909972E-07 0.557459617016E-07
0.594303457682E-07 0.633582395798E-07 0.675457372746E-07 0.720099966903E-07 0.767693096667E-07
0.818431769942E-07 0.872523883160E-07 0.930191073120E-07 0.991669625113E-07 0.105721144108E-06
0.112708507174E-06 0.120157681697E-06 0.128099189886E-06 0.136565571233E-06 0.145591515843E-06
0.155214006567E-06 0.165472470540E-06 0.176408940726E-06 0.188068228142E-06 0.200498105472E-06
0.213749502802E-06 0.227876716302E-06 0.242937630702E-06 0.258993956460E-06 0.276111482620E-06
0.294360346368E-06 0.313815320413E-06 0.334556119357E-06 0.356667726316E-06 0.380240741123E-06
0.405371751552E-06 0.432163729070E-06 0.460726450746E-06 0.491176949051E-06 0.523639991375E-06
0.558248591244E-06 0.595144553321E-06 0.634479054429E-06 0.676413262968E-06 0.721118999278E-06
0.768779439643E-06 0.819589866816E-06 0.873758470161E-06 0.931507198661E-06 0.993072670314E-06
0.105870714162E-05 0.112867954116E-05 0.120327657146E-05 0.128280388368E-05 0.136758732997E-05
0.145797429855E-05 0.155433513704E-05 0.165706466988E-05 0.176658381600E-05 0.188334131341E-05
0.200781555776E-05 0.214051656244E-05 0.228198804816E-05 0.243280967068E-05 0.259359939573E-05
0.276501603087E-05 0.294776192474E-05 0.314258584458E-05 0.335028604402E-05 0.357171353351E-05
0.380777556698E-05 0.405943935880E-05 0.432773604644E-05 0.461376491494E-05 0.491869790063E-05
0.524378439235E-05 0.559035635000E-05 0.595983376131E-05 0.635373045918E-05 0.677366032344E-05
0.722134389234E-05 0.769861541096E-05 0.820743034534E-05 0.874987339305E-05 0.932816702305E-05
0.994468057984E-05 0.106019399890E-04 0.113026381041E-04 0.120496457370E-04 0.128460234173E-04
0.136950339276E-04 0.146001556686E-04 0.155650969050E-04 0.165938109544E-04 0.176905123780E-04
0.188596942412E-04 0.201061465150E-04 0.214349756913E-04 0.228516256949E-04 0.243619001757E-04
0.259719862737E-04 0.276884799525E-04 0.295184130060E-04 0.314692818481E-04 0.335490782031E-04
0.357663218221E-04 0.381300953587E-04 0.406500815472E-04 0.433366028340E-04 0.462006636247E-04
0.492539953184E-04 0.525091043139E-04 0.559793231825E-04 0.596788652163E-04 0.636228825741E-04
0.678275282623E-04 0.723100222016E-04 0.770887216498E-04 0.821831962659E-04 0.876143081216E-04
0.934042969845E-04 0.995768712184E-04 0.106157304672E-03 0.113172539947E-03 0.120651298462E-03
0.128624197763E-03 0.137123876550E-03 0.146185127930E-03 0.155845041426E-03 0.166143154325E-03
0.177121612972E-03 0.188825344651E-03 0.201302240756E-03 0.214603351978E-03 0.228783096303E-03
0.243899480634E-03 0.260014336945E-03 0.277193573894E-03 0.295507444901E-03 0.315030833769E-03
0.335843558958E-03 0.358030697740E-03 0.381682931504E-03 0.406896913575E-03 0.433775660985E-03
0.462428971753E-03 0.492973869276E-03 0.525535075585E-03 0.560245515293E-03 0.597246852183E-03
0.636690060508E-03 0.678736033190E-03 0.723556229242E-03 0.771333362872E-03 0.822262136869E-03
0.876550023038E-03 0.934418092584E-03 0.996101899533E-03 0.106185242045E-02 0.113193705386E-02
0.120664068308E-02 0.128626680610E-02 0.137113873679E-02 0.146160088145E-02 0.155802009522E-02
0.166078712303E-02 0.177031813001E-02 0.188705632640E-02 0.201147369240E-02 0.214407280843E-02
0.228538879676E-02 0.243599138050E-02 0.259648706612E-02 0.276752145616E-02 0.294978169867E-02
0.314399908034E-02 0.335095177029E-02 0.357146772173E-02 0.380642773874E-02 0.405676871545E-02
0.432348705507E-02 0.460764227585E-02 0.491036081127E-02 0.523284001125E-02 0.557635235106E-02
0.594224985393E-02 0.633196873294E-02 0.674703425699E-02 0.718906584452E-02 0.765978238758E-02
0.816100780742E-02 0.869467684093E-02 0.926284105502E-02 0.986767508382E-02 0.105114830802E-01
0.111967053702E-01 0.119259252937E-01 0.127018762114E-01 0.135274486516E-01 0.144056975635E-01
0.153398496379E-01 0.163333106454E-01 0.173896727348E-01 0.185127216206E-01 0.197064435784E-01
0.209750321500E-01 0.223228944459E-01 0.237546569105E-01 0.252751703998E-01 0.268895143915E-01
0.286030001248E-01 0.304211724358E-01 0.323498100216E-01 0.343949238269E-01 0.365627532091E-01
0.388597594884E-01 0.412926164424E-01 0.438681972458E-01 0.465935572990E-01 0.494759123213E-01
0.525226110136E-01 0.557411015209E-01 0.591388908425E-01 0.627234962512E-01 0.665023876974E-01
0.704829200761E-01 0.746722541476E-01 0.790772648051E-01 0.837044352985E-01 0.885597359362E-01
0.936484857213E-01 0.989751953216E-01 0.104543389743E+00 0.110355409075E+00 0.116412185735E+00
0.122712996701E+00 0.129255189439E+00 0.136033880431E+00 0.143041625616E+00 0.150268062496E+00
0.157699524345E+00 0.165318627755E+00 0.173103835812E+00 0.181029000506E+00 0.189062889543E+00
0.197168704697E+00 0.205303601122E+00 0.213418219746E+00 0.221456248088E+00 0.229354028405E+00
0.237040236244E+00 0.244435657012E+00 0.251453093203E+00 0.257997440182E+00 0.263965973969E+00
0.269248899865E+00 0.273730215794E+00 0.277288948500E+00 0.279800823483E+00 0.281140430170E+00
0.281183941262E+00 0.279812438182E+00 0.276915881847E+00 0.272397747600E+00 0.266180313448E+00
0.258210549408E+00 0.248466500737E+00 0.236963986961E+00 0.223763350232E+00 0.208975879571E+00
0.192769412265E+00 0.175372472227E+00 0.157076152380E+00 0.138232792901E+00 0.119250363319E+00
0.100581344168E+00 0.827048512912E-01 0.661007898040E-01 0.512150114329E-01 0.384148339672E-01
0.279349269703E-01 0.198145383638E-01 0.138298285825E-01 0.952703030211E-02 0.647558174734E-02
0.434129836880E-02 0.286953328534E-02 0.186929117266E-02 0.119958772459E-02 0.758025342207E-03
0.471445249743E-03 0.288446722852E-03 0.173527968061E-03 0.102592900505E-03 0.595765323658E-04
0.339626123805E-04 0.189952304489E-04 0.104171079600E-04 0.559812099949E-05 0.294615225272E-05
0.151740994966E-05 0.764353241713E-06 0.376295109702E-06 0.180924302595E-06 0.848945619688E-07
0.388461252474E-07 0.173204572061E-07 0.751902676509E-08 0.317532655271E-08 0.130334588024E-08
0.519494451181E-09 0.200882516343E-09 0.752865547270E-10 0.273189704281E-10 0.958790201997E-11
0.325101474941E-11 0.106379299989E-11 0.335527424128E-12 0.101883724908E-12 0.297470707476E-13
0.834039331451E-14 0.224262026737E-14 0.577509633457E-15 0.142228777043E-15 0.334513376585E-16
pseudo wavefunction
0.747567064549E-12 0.822891221905E-12 0.905804970794E-12 0.997073031345E-12 0.109753717617E-11
0.120812399409E-11 0.132985343617E-11 0.146384822276E-11 0.161134419847E-11 0.177370173046E-11
0.195241825519E-11 0.214914208942E-11 0.236568763277E-11 0.260405210203E-11 0.286643395170E-11
0.315525315048E-11 0.347317350084E-11 0.382312720747E-11 0.420834192126E-11 0.463237050816E-11
0.509912381753E-11 0.561290675223E-11 0.617845797309E-11 0.680099360390E-11 0.748625534017E-11
0.824056340525E-11 0.907087484219E-11 0.998484767911E-11 0.109909115598E-10 0.120983454910E-10
0.133173634234E-10 0.146592084555E-10 0.161362565299E-10 0.177621305773E-10 0.195518261620E-10
0.215218497872E-10 0.236903711352E-10 0.260773906486E-10 0.287049239951E-10 0.315972051203E-10
0.347809097587E-10 0.382854014662E-10 0.421430024425E-10 0.463892916407E-10 0.510634329151E-10
0.562085362319E-10 0.618720552758E-10 0.681062251183E-10 0.749685439863E-10 0.825223035715E-10
0.908371727744E-10 0.999898402656E-10 0.110064721790E-09 0.121154738741E-09 0.133362175177E-09
0.146799621198E-09 0.161591011370E-09 0.177872767778E-09 0.195795058264E-09 0.215523181424E-09
0.237239091176E-09 0.261143074926E-09 0.287455600833E-09 0.316419351201E-09 0.348301460745E-09
0.383395980398E-09 0.422026589351E-09 0.464549580365E-09 0.511357145877E-09 0.562880995209E-09
0.619596336240E-09 0.682026258271E-09 0.750746556498E-09 0.826391042589E-09 0.909657390355E-09
0.100131357041E-08 0.110220493320E-08 0.121326200567E-08 0.133550907354E-08 0.147007362832E-08
0.161819676618E-08 0.178124463456E-08 0.196072103217E-08 0.215828127854E-08 0.237574748099E-08
0.261512533993E-08 0.287862264735E-08 0.316866964928E-08 0.348794145983E-08 0.383938273369E-08
0.422623482450E-08 0.465206567971E-08 0.512080274748E-08 0.563676919926E-08 0.620472380204E-08
0.682990480796E-08 0.751807826616E-08 0.827559120235E-08 0.910943015655E-08 0.100272856190E-07
0.110376229580E-07 0.121497604950E-07 0.133739554450E-07 0.147214985173E-07 0.162048180463E-07
0.178375946156E-07 0.196348872297E-07 0.216132721987E-07 0.237909960164E-07 0.261881436411E-07
0.288268237315E-07 0.317313725456E-07 0.349285783833E-07 0.384479286418E-07 0.423218817630E-07
0.465861665789E-07 0.512801118177E-07 0.564470088072E-07 0.621345107206E-07 0.683950720463E-07
0.752864323334E-07 0.828721486750E-07 0.912221818356E-07 0.100413541432E-06 0.110530996109E-06
0.121667855268E-06 0.133926829544E-06 0.147420977976E-06 0.162274750590E-06 0.178625136018E-06
0.196622924729E-06 0.216434099510E-06 0.238241366028E-06 0.262245837567E-06 0.288668889480E-06
0.317754200444E-06 0.349769999330E-06 0.385011538400E-06 0.423803815622E-06 0.466504571189E-06
0.513507585851E-06 0.565246311464E-06 0.622197867190E-06 0.684887438178E-06 0.753893117247E-06
0.829851234163E-06 0.913462221604E-06 0.100549707185E-05 0.110680444361E-05 0.121831848455E-05
0.134106744136E-05 0.147618313681E-05 0.162491140091E-05 0.178862355226E-05 0.196882903523E-05
0.216718932918E-05 0.238553325781E-05 0.262587383940E-05 0.289042683289E-05 0.318163115032E-05
0.350217132346E-05 0.385500223085E-05 0.424337631269E-05 0.467087352358E-05 0.514143429810E-05
0.565939583202E-05 0.622953201225E-05 0.685709736173E-05 0.754787540260E-05 0.830823188110E-05
0.914517334202E-05 0.100664115895E-04 0.110804346244E-04 0.121965847083E-04 0.134251442670E-04
0.147774304212E-04 0.162658990065E-04 0.179042590336E-04 0.197075986348E-04 0.216925236430E-04
0.238773100694E-04 0.262820718674E-04 0.289289455091E-04 0.318422930539E-04 0.350489255539E-04
0.385783488223E-04 0.424630337945E-04 0.467387139296E-04 0.514447123406E-04 0.566243016106E-04
0.623250995380E-04 0.685995043758E-04 0.755051734781E-04 0.831055496506E-04 0.914704399203E-04
0.100676651900E-03 0.110808693426E-03 0.121959541699E-03 0.134231488753E-03 0.147737070758E-03
0.162600089348E-03 0.178956733975E-03 0.196956815163E-03 0.216765119422E-03 0.238562897663E-03
0.262549500033E-03 0.288944171296E-03 0.317988022252E-03 0.349946194048E-03 0.385110233865E-03
0.423800702103E-03 0.466370033038E-03 0.513205672915E-03 0.564733521552E-03 0.621421705882E-03
0.683784716307E-03 0.752387939452E-03 0.827852623756E-03 0.910861317418E-03 0.100216382151E-02
0.110258370455E-02 0.121302542855E-02 0.133448214054E-02 0.146804418747E-02 0.161490841716E-02
0.177638833201E-02 0.195392516714E-02 0.214909996945E-02 0.236364675874E-02 0.259946685724E-02
0.285864447858E-02 0.314346367201E-02 0.345642672218E-02 0.380027410899E-02 0.417800613525E-02
0.459290633318E-02 0.504856676197E-02 0.554891530950E-02 0.609824510983E-02 0.670124618486E-02
0.736303941253E-02 0.808921291473E-02 0.888586094521E-02 0.975962533976E-02 0.107177395676E-01
0.117680753926E-01 0.129191921152E-01 0.141803883175E-01 0.155617559747E-01 0.170742367273E-01
0.187296800160E-01 0.205409026833E-01 0.225217495152E-01 0.246871540533E-01 0.270531988314E-01
0.296371739870E-01 0.324576329627E-01 0.355344437363E-01 0.388888337033E-01 0.425434259756E-01
0.465222644480E-01 0.508508245226E-01 0.555560058611E-01 0.606661029615E-01 0.662107487171E-01
0.722208254293E-01 0.787283370001E-01 0.857662352429E-01 0.933681924340E-01 0.101568311391E+00
0.110400763553E+00 0.119899344756E+00 0.130096937749E+00 0.141024869947E+00 0.152712154675E+00
0.165184604178E+00 0.178463803206E+00 0.192565933052E+00 0.207500437811E+00 0.223268527434E+00
0.239861516175E+00 0.257259000499E+00 0.275426887672E+00 0.294315295481E+00 0.313856354965E+00
0.333961962142E+00 0.354521541468E+00 0.375399903513E+00 0.396435301836E+00 0.417437819201E+00
0.438188240359E+00 0.458437596742E+00 0.477907595937E+00 0.496292173481E+00 0.513260423272E+00
0.528461171537E+00 0.541529452730E+00 0.552095117489E+00 0.559793745445E+00 0.564279940872E+00
0.565242948139E+00 0.562424328307E+00 0.555637181359E+00 0.544786077300E+00 0.529886476526E+00
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ae wavefunction
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pseudo wavefunction
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.474757698786E-08 0.518314009322E-08 0.565582758513E-08 0.616903959101E-08 0.672647050849E-08
0.733213607043E-08 0.799040279859E-08 0.870602006658E-08 0.948415501555E-08 0.103304305856E-07
0.112509669521E-07 0.122524266813E-07 0.133420639489E-07 0.145277781973E-07 0.158181726401E-07
0.172226180633E-07 0.187513224108E-07 0.204154066896E-07 0.222269877783E-07 0.241992687782E-07
0.263466376034E-07 0.286847745740E-07 0.312307698461E-07 0.340032515904E-07 0.370225259152E-07
0.403107296319E-07 0.438919970383E-07 0.477926420484E-07 0.520413570723E-07 0.566694302264E-07
0.617109825645E-07 0.672032272130E-07 0.731867524450E-07 0.797058309345E-07 0.868087576356E-07
0.945482189688E-07 0.102981696246E-06 0.112171906540E-06 0.122187284513E-06 0.133102509050E-06
0.144999078911E-06 0.157965941988E-06 0.172100183245E-06 0.187507776837E-06 0.204304408459E-06
0.222616374560E-06 0.242581565652E-06 0.264350541660E-06 0.288087708008E-06 0.313972601946E-06
0.342201299551E-06 0.372987954799E-06 0.406566483213E-06 0.443192403770E-06 0.483144854035E-06
0.526728794947E-06 0.574277423195E-06 0.626154810887E-06 0.682758794012E-06 0.744524133305E-06
0.811925973317E-06 0.885483627968E-06 0.965764723523E-06 0.105338973287E-05 0.114903693821E-05
0.125344786271E-05 0.136743321562E-05 0.149187939943E-05 0.162775563237E-05 0.177612174443E-05
0.193813671072E-05 0.211506799181E-05 0.230830175756E-05 0.251935407764E-05 0.274988317039E-05
0.300170280950E-05 0.327679699819E-05 0.357733602988E-05 0.390569406627E-05 0.426446837539E-05
0.465650038573E-05 0.508489872695E-05 0.555306444349E-05 0.606471858463E-05 0.662393239346E-05
0.723516033747E-05 0.790327624600E-05 0.863361284405E-05 0.943200499841E-05 0.103048370210E-04
0.112590944052E-04 0.123024204066E-04 0.134431779137E-04 0.146905170988E-04 0.160544493784E-04
0.175459282642E-04 0.191769377350E-04 0.209605888166E-04 0.229112251179E-04 0.250445381378E-04
0.273776932276E-04 0.299294671732E-04 0.327203984432E-04 0.357729512407E-04 0.391116945962E-04
0.427634978406E-04 0.467577439174E-04 0.511265621129E-04 0.559050819153E-04 0.611317098627E-04
0.668484313865E-04 0.731011398293E-04 0.799399949900E-04 0.874198137435E-04 0.956004954843E-04
0.104547485365E-03 0.114332278536E-03 0.125032968838E-03 0.136734845682E-03 0.149531043106E-03
0.163523245343E-03 0.178822453520E-03 0.195549818462E-03 0.213837544950E-03 0.233829873136E-03
0.255684143239E-03 0.279571950075E-03 0.305680394381E-03 0.334213438399E-03 0.365393373638E-03
0.399462409242E-03 0.436684389914E-03 0.477346652857E-03 0.521762033778E-03 0.570271032504E-03
0.623244149370E-03 0.681084404065E-03 0.744230049213E-03 0.813157491494E-03 0.888384433651E-03
0.970473251270E-03 0.106003461864E-02 0.115773139847E-02 0.126428281066E-02 0.138046889549E-02
0.150713528690E-02 0.164519831174E-02 0.179565043049E-02 0.195956603526E-02 0.213810762006E-02
0.233253233808E-02 0.254419895975E-02 0.277457524435E-02 0.302524573637E-02 0.329791999636E-02
0.359444127348E-02 0.391679562463E-02 0.426712148170E-02 0.464771966480E-02 0.506106383522E-02
0.550981137629E-02 0.599681468515E-02 0.652513285120E-02 0.709804368982E-02 0.771905609112E-02
0.839192263387E-02 0.912065240414E-02 0.990952394575E-02 0.107630982567E-01 0.116862317306E-01
0.126840889266E-01 0.137621550327E-01 0.149262478700E-01 0.161825292621E-01 0.175375155754E-01
0.189980872089E-01 0.205714967906E-01 0.222653758061E-01 0.240877393629E-01 0.260469887560E-01
0.281519114710E-01 0.304116782208E-01 0.328358365697E-01 0.354343006474E-01 0.382173364067E-01
0.411955418170E-01 0.443798213398E-01 0.477813539880E-01 0.514115542535E-01 0.552820251953E-01
0.594045030116E-01 0.637907924746E-01 0.684526926638E-01 0.734019124862E-01 0.786499755123E-01
0.842081136785E-01 0.900871494129E-01 0.962973657366E-01 0.102848363888E+00 0.109748908033E+00
0.117006756690E+00 0.124628480611E+00 0.132619267038E+00 0.140982710441E+00 0.149720590083E+00
0.158832634979E+00 0.168316277122E+00 0.178166394100E+00 0.188375042620E+00 0.198931184782E+00
0.209820409377E+00 0.221024650891E+00 0.232521909354E+00 0.244285974607E+00 0.256286159033E+00
0.268487043235E+00 0.280848239556E+00 0.293324178740E+00 0.305863925370E+00 0.318411028038E+00
0.330903410399E+00 0.343273309446E+00 0.355447267239E+00 0.367346181984E+00 0.378885423395E+00
0.389975015494E+00 0.400519887295E+00 0.410420188511E+00 0.419571664757E+00 0.427866086861E+00
0.435191734201E+00 0.441433943339E+00 0.446475748677E+00 0.450198654952E+00 0.452483581930E+00
0.453211999484E+00 0.452267229123E+00 0.449535850851E+00 0.444909150886E+00 0.438284575209E+00
0.429567186021E+00 0.418671129434E+00 0.405521114357E+00 0.390053888836E+00 0.372219691871E+00
0.351983657912E+00 0.329327154744E+00 0.304249039066E+00 0.276766815545E+00 0.246917684061E+00
0.214759456830E+00 0.180371323132E+00 0.143854435222E+00 0.105332285596E+00 0.649508439934E-01
0.228784232383E-01 -0.206947530583E-01 -0.655573011689E-01 -0.111477758835E+00 -0.158206006080E+00
-0.205475038160E+00 -0.253003117938E+00 -0.300496342789E+00 -0.347651610941E+00 -0.394159780575E+00
-0.439708451575E+00 -0.483983493810E+00 -0.526668804660E+00 -0.567445305791E+00 -0.605992040351E+00
-0.641991697735E+00 -0.675139029750E+00 -0.705148134764E+00 -0.731756761810E+00 -0.754728638455E+00
-0.773855219508E+00 -0.788957433780E+00 -0.799887379847E+00 -0.806529682928E+00 -0.808802228518E+00
-0.806656110390E+00 -0.800074771573E+00 -0.789072420356E+00 -0.773691849619E+00 -0.754001800310E+00
-0.730093996573E+00 -0.702079963626E+00 -0.670087718308E+00 -0.634258403583E+00 -0.594742920864E+00
-0.551698599481E+00 -0.505285930906E+00 -0.455665386409E+00 -0.402994332173E+00 -0.347424051779E+00
-0.289096884905E+00 -0.228143487705E+00 -0.164680216645E+00 -0.988066313560E-01 -0.306031061195E-01
0.398714639161E-01 0.112581873315E+00 0.187518736463E+00 0.264700529538E+00 0.344175535665E+00
0.426023706837E+00 0.510358509323E+00 0.597328894610E+00 0.687121610963E+00 0.779964108462E+00
0.876128275091E+00 0.975935200945E+00 0.107976109346E+01 0.118804444466E+01 0.130129454623E+01
0.142010148313E+01 0.154514780725E+01 0.167722216118E+01 0.181723520775E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.110993214625E-03 0.114602437054E-03 0.118329022391E-03 0.122176786984E-03 0.126149671281E-03
0.130251743861E-03 0.134487205606E-03 0.138860393999E-03 0.143375787565E-03 0.148038010461E-03
0.152851837212E-03 0.157822197596E-03 0.162954181696E-03 0.168253045111E-03 0.173724214340E-03
0.179373292338E-03 0.185206064253E-03 0.191228503352E-03 0.197446777140E-03 0.203867253669E-03
0.210496508069E-03 0.217341329273E-03 0.224408726976E-03 0.231705938808E-03 0.239240437751E-03
0.247019939788E-03 0.255052411807E-03 0.263346079759E-03 0.271909437082E-03 0.280751253401E-03
0.289880583503E-03 0.299306776618E-03 0.309039485989E-03 0.319088678755E-03 0.329464646163E-03
0.340178014107E-03 0.351239754007E-03 0.362661194043E-03 0.374454030764E-03 0.386630341057E-03
0.399202594520E-03 0.412183666231E-03 0.425586849931E-03 0.439425871644E-03 0.453714903723E-03
0.468468579375E-03 0.483702007639E-03 0.499430788861E-03 0.515671030670E-03 0.532439364477E-03
0.549752962498E-03 0.567629555351E-03 0.586087450202E-03 0.605145549522E-03 0.624823370442E-03
0.645141064736E-03 0.666119439462E-03 0.687779978271E-03 0.710144863403E-03 0.733236998407E-03
0.757080031594E-03 0.781698380255E-03 0.807117255668E-03 0.833362688911E-03 0.860461557523E-03
0.888441613030E-03 0.917331509359E-03 0.947160832185E-03 0.977960129227E-03 0.100976094153E-02
0.104259583577E-02 0.107649843760E-02 0.111150346607E-02 0.114764676921E-02 0.118496536071E-02
0.122349745786E-02 0.126328252065E-02 0.130436129217E-02 0.134677584040E-02 0.139056960120E-02
0.143578742285E-02 0.148247561196E-02 0.153068198088E-02 0.158045589666E-02 0.163184833161E-02
0.168491191549E-02 0.173970098942E-02 0.179627166148E-02 0.185468186421E-02 0.191499141391E-02
0.197726207189E-02 0.204155760770E-02 0.210794386446E-02 0.217648882624E-02 0.224726268770E-02
0.232033792592E-02 0.239578937466E-02 0.247369430098E-02 0.255413248428E-02 0.263718629806E-02
0.272294079424E-02 0.281148379021E-02 0.290290595876E-02 0.299730092091E-02 0.309476534173E-02
0.319539902935E-02 0.329930503708E-02 0.340658976896E-02 0.351736308862E-02 0.363173843181E-02
0.374983292246E-02 0.387176749258E-02 0.399766700606E-02 0.412766038645E-02 0.426188074892E-02
0.440046553649E-02 0.454355666067E-02 0.469130064674E-02 0.484384878361E-02 0.500135727870E-02
0.516398741772E-02 0.533190572971E-02 0.550528415741E-02 0.568430023313E-02 0.586913726040E-02
0.605998450142E-02 0.625703737064E-02 0.646049763463E-02 0.667057361839E-02 0.688748041833E-02
0.711144012225E-02 0.734268203630E-02 0.758144291941E-02 0.782796722525E-02 0.808250735205E-02
0.834532390044E-02 0.861668593974E-02 0.889687128274E-02 0.918616676944E-02 0.948486855992E-02
0.979328243669E-02 0.101117241168E-01 0.104405195739E-01 0.107800053709E-01 0.111305290033E-01
0.114924492532E-01 0.118661365555E-01 0.122519733750E-01 0.126503545959E-01 0.130616879246E-01
0.134863943040E-01 0.139249083420E-01 0.143776787540E-01 0.148451688186E-01 0.153278568483E-01
0.158262366760E-01 0.163408181554E-01 0.168721276788E-01 0.174207087106E-01 0.179871223379E-01
0.185719478387E-01 0.191757832680E-01 0.197992460620E-01 0.204429736620E-01 0.211076241577E-01
0.217938769502E-01 0.225024334368E-01 0.232340177157E-01 0.239893773141E-01 0.247692839381E-01
0.255745342459E-01 0.264059506449E-01 0.272643821133E-01 0.281507050467E-01 0.290658241308E-01
0.300106732403E-01 0.309862163649E-01 0.319934485630E-01 0.330333969445E-01 0.341071216819E-01
0.352157170515E-01 0.363603125053E-01 0.375420737738E-01 0.387622040003E-01 0.400219449081E-01
0.413225779999E-01 0.426654257918E-01 0.440518530798E-01 0.454832682426E-01 0.469611245780E-01
0.484869216755E-01 0.500622068242E-01 0.516885764573E-01 0.533676776319E-01 0.551012095461E-01
0.568909250918E-01 0.587386324437E-01 0.606461966848E-01 0.626155414663E-01 0.646486507039E-01
0.667475703070E-01 0.689144099416E-01 0.711513448255E-01 0.734606175532E-01 0.758445399503E-01
0.783054949534E-01 0.808459385155E-01 0.834684015310E-01 0.861754917792E-01 0.889698958822E-01
0.918543812708E-01 0.948317981560E-01 0.979050814984E-01 0.101077252970E+00 0.104351422899E+00
0.107730792196E+00 0.111218654239E+00 0.114818396721E+00 0.118533503440E+00 0.122367556025E+00
0.126324235566E+00 0.130407324164E+00 0.134620706344E+00 0.138968370343E+00 0.143454409232E+00
0.148083021858E+00 0.152858513564E+00 0.157785296676E+00 0.162867890708E+00 0.168110922255E+00
0.173519124528E+00 0.179097336497E+00 0.184850501577E+00 0.190783665816E+00 0.196901975511E+00
0.203210674211E+00 0.209715099001E+00 0.216420676015E+00 0.223332915090E+00 0.230457403445E+00
0.237799798308E+00 0.245365818367E+00 0.253161233924E+00 0.261191855618E+00 0.269463521582E+00
0.277982082865E+00 0.286753386960E+00 0.295783259258E+00 0.305077482219E+00 0.314641772063E+00
0.324481752746E+00 0.334602926977E+00 0.345010644026E+00 0.355710064037E+00 0.366706118552E+00
0.378003466952E+00 0.389606448460E+00 0.401519029399E+00 0.413744745312E+00 0.426286637606E+00
0.439147184319E+00 0.452328224631E+00 0.465830876728E+00 0.479655448630E+00 0.493801341600E+00
0.508266945767E+00 0.523049527628E+00 0.538145109115E+00 0.553548337973E+00 0.569252349265E+00
0.585248617874E+00 0.601526802018E+00 0.618074577876E+00 0.634877465613E+00 0.651918647261E+00
0.669178777122E+00 0.686635785656E+00 0.704264678060E+00 0.722037329144E+00 0.739922276473E+00
0.757884514176E+00 0.775885290368E+00 0.793881911599E+00 0.811827558406E+00 0.829671116619E+00
0.847357029745E+00 0.864825178443E+00 0.882010793709E+00 0.898844411054E+00 0.915251873466E+00
0.931154391333E+00 0.946468667719E+00 0.961107097285E+00 0.974978046694E+00 0.987986223331E+00
0.100003313763E+01 0.101101766189E+01 0.102083668503E+01 0.102938585848E+01 0.103656042224E+01
0.104225609323E+01 0.104636998869E+01 0.104880154702E+01 0.104945339563E+01 0.104823210159E+01
0.104504872521E+01 0.103981908057E+01 0.103246359102E+01 0.102290661328E+01 0.101107509287E+01
0.996896408413E+00 0.980295267398E+00 0.961189533432E+00 0.939484902114E+00 0.915068403234E+00
0.887832152698E+00 0.857952608350E+00 0.825754148850E+00 0.791573270710E+00 0.755750681599E+00
0.718627605344E+00 0.680542119693E+00 0.641825583976E+00 0.602799202105E+00 0.563770762895E+00
0.525031592413E+00 0.486853752506E+00 0.449487522362E+00 0.413159205371E+00 0.378069310828E+00
0.344391164478E+00 0.312270000821E+00 0.281822580518E+00 0.253137357732E+00 0.226275196876E+00
0.201270609550E+00 0.178133454993E+00 0.156851026068E+00 0.137390427573E+00 0.119701148106E+00
0.103717727977E+00 0.893624331116E-01 0.765478567151E-01 0.651793851008E-01 0.551574802875E-01
0.463797485513E-01 0.387427798847E-01 0.321437569090E-01 0.264818419132E-01 0.216593565163E-01
0.175827699175E-01 0.141635097582E-01 0.113186059013E-01 0.897117377458E-02 0.705074176172E-02
ae wavefunction
0.317952582765E-02 0.327508358385E-02 0.337349177096E-02 0.347483411785E-02 0.357919672874E-02
0.368666814545E-02 0.379733941076E-02 0.391130413318E-02 0.402865855297E-02 0.414950160936E-02
0.427393500915E-02 0.440206329648E-02 0.453399392386E-02 0.466983732446E-02 0.480970698550E-02
0.495371952289E-02 0.510199475696E-02 0.525465578927E-02 0.541182908050E-02 0.557364452932E-02
0.574023555219E-02 0.591173916404E-02 0.608829605976E-02 0.627005069642E-02 0.645715137615E-02
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pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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ae wavefunction
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0.113620454848E+01 0.116535663877E+01 0.118789242627E+01 0.120352194385E+01 0.121198008888E+01
0.121302828868E+01 0.120645676931E+01 0.119208722191E+01 0.116977567049E+01 0.113941537055E+01
0.110093962453E+01 0.105432446887E+01 0.999591212951E+00 0.936808833586E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE H 15Jun2001
1.00000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40
4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98
2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84
1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01
0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482
0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178
0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01
0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02
0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03
0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03
0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04
0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05
0.512E-05 0.437E-05 0.412E-05 0.410E-05
END of PSCTR-controll parameters
local part
170.075338972103
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0.20604206E+01 0.20400561E+01 0.20192881E+01 0.19981317E+01 0.19766025E+01
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0.23215381E-01 0.23120455E-01 0.23025564E-01 0.22930746E-01 0.22836046E-01
0.22741509E-01 0.22647184E-01 0.22553120E-01 0.22459369E-01 0.22365983E-01
0.22273017E-01 0.22180524E-01 0.22088556E-01 0.21997168E-01 0.21906411E-01
0.21816337E-01 0.21726993E-01 0.21638428E-01 0.21550687E-01 0.21463813E-01
0.21377844E-01 0.21292817E-01 0.21208765E-01 0.21125718E-01 0.21043701E-01
0.20962735E-01 0.20882837E-01 0.20804018E-01 0.20726288E-01 0.20649647E-01
0.20574096E-01 0.20499626E-01 0.20426227E-01 0.20353883E-01 0.20282575E-01
0.20212277E-01 0.20142961E-01 0.20074596E-01 0.20007145E-01 0.19940570E-01
0.19874829E-01 0.19809879E-01 0.19745671E-01 0.19682157E-01 0.19619288E-01
0.19557010E-01 0.19495272E-01 0.19434019E-01 0.19373197E-01 0.19312752E-01
0.19252631E-01 0.19192779E-01 0.19133145E-01 0.19073678E-01 0.19014330E-01
0.18955052E-01 0.18895801E-01 0.18836535E-01 0.18777215E-01 0.18717807E-01
0.18658276E-01 0.18598597E-01 0.18538743E-01 0.18478695E-01 0.18418436E-01
0.18357952E-01 0.18297236E-01 0.18236282E-01 0.18175090E-01 0.18113662E-01
0.18052006E-01 0.17990131E-01 0.17928052E-01 0.17865786E-01 0.17803353E-01
0.17740776E-01 0.17678083E-01 0.17615302E-01 0.17552465E-01 0.17489605E-01
0.17426758E-01 0.17363961E-01 0.17301252E-01 0.17238671E-01 0.17176257E-01
0.17114051E-01 0.17052093E-01 0.16990421E-01 0.16929075E-01 0.16868092E-01
0.16807509E-01 0.16747361E-01 0.16687679E-01 0.16628495E-01 0.16569837E-01
0.16511731E-01 0.16454200E-01 0.16397265E-01 0.16340944E-01 0.16285251E-01
0.16230198E-01 0.16175795E-01 0.16122045E-01 0.16068953E-01 0.16016516E-01
0.15964731E-01 0.15913591E-01 0.15863086E-01 0.15813203E-01 0.15763925E-01
0.15715233E-01 0.15667108E-01 0.15619524E-01 0.15572456E-01 0.15525877E-01
0.15479757E-01 0.15434066E-01 0.15388772E-01 0.15343843E-01 0.15299247E-01
0.15254950E-01 0.15210918E-01 0.15167120E-01 0.15123523E-01 0.15080096E-01
0.15036808E-01 0.14993629E-01 0.14950531E-01 0.14907489E-01 0.14864477E-01
0.14821471E-01 0.14778452E-01 0.14735401E-01 0.14692301E-01 0.14649137E-01
0.14605900E-01 0.14562579E-01 0.14519170E-01 0.14475668E-01 0.14432074E-01
0.14388389E-01 0.14344618E-01 0.14300768E-01 0.14256849E-01 0.14212873E-01
0.14168854E-01 0.14124809E-01 0.14080754E-01 0.14036711E-01 0.13992698E-01
0.13948738E-01 0.13904855E-01 0.13861071E-01 0.13817411E-01 0.13773899E-01
0.13730559E-01 0.13687417E-01 0.13644497E-01 0.13601821E-01 0.13559414E-01
0.13517297E-01 0.13475492E-01 0.13434017E-01 0.13392892E-01 0.13352133E-01
0.13311754E-01 0.13271768E-01 0.13232186E-01 0.13193015E-01 0.13154262E-01
0.13115931E-01 0.13078021E-01 0.13040533E-01 0.13003461E-01 0.12966801E-01
0.12930543E-01 0.12894678E-01 0.12859191E-01 0.12824070E-01 0.12789297E-01
0.12754855E-01 0.12720724E-01 0.12686882E-01 0.12653308E-01 0.12619978E-01
0.12586868E-01 0.12553954E-01 0.12521209E-01 0.12488609E-01 0.12456127E-01
0.12423738E-01 0.12391416E-01 0.12359137E-01 0.12326878E-01 0.12294614E-01
0.12262325E-01 0.12229990E-01 0.12197591E-01 0.12165110E-01 0.12132533E-01
0.12099848E-01 0.12067043E-01 0.12034110E-01 0.12001043E-01 0.11967838E-01
0.11934493E-01 0.11901011E-01 0.11867393E-01 0.11833645E-01 0.11799774E-01
0.11765791E-01 0.11731706E-01 0.11697535E-01 0.11663292E-01 0.11628994E-01
0.11594661E-01 0.11560313E-01 0.11525972E-01 0.11491660E-01 0.11457402E-01
0.11423222E-01 0.11389145E-01 0.11355197E-01 0.11321403E-01 0.11287788E-01
0.11254378E-01 0.11221197E-01 0.11188268E-01 0.11155613E-01 0.11123255E-01
0.11091211E-01 0.11059502E-01 0.11028142E-01 0.10997147E-01 0.10966530E-01
0.10936299E-01 0.10906465E-01 0.10877032E-01 0.10848006E-01 0.10819387E-01
0.10791175E-01 0.10763367E-01 0.10735959E-01 0.10708941E-01 0.10682306E-01
0.10656041E-01 0.10630132E-01 0.10604563E-01 0.10579317E-01 0.10554374E-01
0.10529714E-01 0.10505313E-01 0.10481148E-01 0.10457195E-01 0.10433428E-01
0.10409822E-01 0.10386350E-01 0.10362985E-01 0.10339702E-01 0.10316474E-01
0.10293277E-01 0.10270085E-01 0.10246875E-01 0.10223624E-01 0.10200311E-01
0.10176916E-01 0.10153420E-01 0.10129806E-01 0.10106059E-01 0.10082167E-01
0.10058116E-01 0.10033900E-01 0.10009509E-01 0.99849389E-02 0.99601874E-02
0.99352536E-02 0.99101391E-02 0.98848478E-02 0.98593856E-02 0.98337608E-02
0.98079834E-02 0.97820656E-02 0.97560211E-02 0.97298656E-02 0.97036159E-02
0.96772903E-02 0.96509083E-02 0.96244901E-02 0.95980569E-02 0.95716303E-02
0.95452325E-02 0.95188855E-02 0.94926116E-02 0.94664330E-02 0.94403714E-02
0.94144481E-02 0.93886836E-02 0.93630977E-02 0.93377094E-02 0.93125363E-02
0.92875950E-02 0.92629004E-02 0.92384663E-02 0.92143045E-02 0.91904252E-02
0.91668370E-02 0.91435462E-02 0.91205575E-02 0.90978735E-02 0.90754949E-02
0.90534203E-02 0.90316465E-02 0.90101684E-02 0.89889792E-02 0.89680703E-02
0.89474315E-02 0.89270514E-02 0.89069168E-02 0.88870137E-02 0.88673270E-02
0.88478404E-02 0.88285371E-02 0.88093996E-02 0.87904098E-02 0.87715495E-02
0.87528000E-02 0.87341429E-02 0.87155597E-02 0.86970321E-02 0.86785424E-02
0.86600734E-02 0.86416084E-02 0.86231320E-02 0.86046294E-02 0.85860872E-02
0.85674930E-02 0.85488358E-02 0.85301063E-02 0.85112964E-02 0.84923997E-02
0.84734114E-02 0.84543282E-02 0.84351485E-02 0.84158722E-02 0.83965008E-02
0.83770372E-02 0.83574859E-02 0.83378525E-02 0.83181439E-02 0.82983685E-02
0.82785352E-02 0.82586544E-02 0.82387371E-02 0.82187952E-02 0.81988412E-02
0.81788880E-02 0.81589493E-02 0.81390387E-02 0.81191702E-02 0.80993578E-02
0.80796153E-02 0.80599563E-02 0.80403940E-02 0.80209411E-02 0.80016097E-02
0.79824109E-02 0.79633552E-02 0.79444518E-02 0.79257089E-02 0.79071337E-02
0.78887320E-02 0.78705084E-02 0.78524662E-02 0.78346073E-02 0.78169327E-02
0.77994416E-02 0.77821323E-02 0.77650018E-02 0.77480461E-02 0.77312597E-02
0.77146366E-02 0.76981692E-02 0.76818496E-02 0.76656686E-02 0.76496164E-02
0.76336827E-02 0.76178563E-02 0.76021257E-02 0.75864791E-02 0.75709043E-02
0.75553893E-02 0.75399216E-02 0.75244892E-02 0.75090803E-02 0.74936835E-02
0.74782877E-02 0.74628829E-02 0.74474592E-02 0.74320081E-02 0.74165217E-02
0.74009930E-02 0.73854163E-02 0.73697867E-02 0.73541005E-02 0.73383551E-02
0.73225489E-02 0.73066816E-02 0.72907538E-02 0.72747672E-02 0.72587245E-02
0.72426295E-02 0.72264869E-02 0.72103023E-02 0.71940821E-02 0.71778338E-02
0.71615653E-02 0.71452853E-02 0.71290031E-02 0.71127286E-02 0.70964719E-02
0.70802435E-02 0.70640541E-02 0.70479144E-02 0.70318352E-02 0.70158268E-02
0.69998996E-02 0.69840634E-02 0.69683274E-02 0.69527005E-02 0.69371907E-02
0.69218054E-02 0.69065510E-02 0.68914332E-02 0.68764567E-02 0.68616255E-02
0.68469424E-02 0.68324093E-02 0.68180272E-02 0.68037962E-02 0.67897153E-02
0.67757826E-02 0.67619954E-02 0.67483499E-02 0.67348415E-02 0.67214650E-02
0.67082139E-02 0.66950815E-02 0.66820600E-02 0.66691414E-02 0.66563167E-02
0.66435770E-02 0.66309126E-02 0.66183138E-02 0.66057709E-02 0.65932738E-02
0.65808130E-02 0.65683787E-02 0.65559616E-02 0.65435530E-02 0.65311442E-02
0.65187274E-02 0.65062953E-02 0.64938412E-02 0.64813592E-02 0.64688439E-02
0.64562910E-02 0.64436966E-02 0.64310580E-02 0.64183730E-02 0.64056404E-02
0.63928596E-02 0.63800311E-02 0.63671561E-02 0.63542365E-02 0.63412751E-02
0.63282753E-02 0.63152413E-02 0.63021781E-02 0.62890910E-02 0.62759860E-02
gradient corrections used for XC
5
atomic pseudo charge-density
0.10000000E+01 0.99507271E+00 0.98052707E+00 0.95704568E+00 0.92568373E+00
0.88776197E+00 0.84474519E+00 0.79812454E+00 0.74931839E+00 0.69959966E+00
0.65005177E+00 0.60155049E+00 0.55476631E+00 0.51018082E+00 0.46811135E+00
0.42873902E+00 0.39213662E+00 0.35829427E+00 0.32714173E+00 0.29856681E+00
0.27243019E+00 0.24857680E+00 0.22684441E+00 0.20706984E+00 0.18909339E+00
0.17276170E+00 0.15792970E+00 0.14446162E+00 0.13223147E+00 0.12112317E+00
0.11103030E+00 0.10185573E+00 0.93511122E-01 0.85916370E-01 0.78998981E-01
0.72693483E-01 0.66940835E-01 0.61687850E-01 0.56886663E-01 0.52494223E-01
0.48471824E-01 0.44784673E-01 0.41401501E-01 0.38294197E-01 0.35437485E-01
0.32808629E-01 0.30387170E-01 0.28154684E-01 0.26094570E-01 0.24191860E-01
0.22433043E-01 0.20805918E-01 0.19299454E-01 0.17903669E-01 0.16609522E-01
0.15408814E-01 0.14294104E-01 0.13258632E-01 0.12296247E-01 0.11401351E-01
0.10568838E-01 0.97940489E-02 0.90727275E-02 0.84009799E-02 0.77752401E-02
0.71922383E-02 0.66489732E-02 0.61426860E-02 0.56708380E-02 0.52310902E-02
0.48212851E-02 0.44394298E-02 0.40836812E-02 0.37523329E-02 0.34438028E-02
0.31566226E-02 0.28894274E-02 0.26409474E-02 0.24099994E-02 0.21954799E-02
0.19963586E-02 0.18116719E-02 0.16405184E-02 0.14820533E-02 0.13354843E-02
0.12000676E-02 0.10751045E-02 0.95993760E-03 0.85394820E-03 0.75655353E-03
0.66720422E-03 0.58538210E-03 0.51059815E-03 0.44239061E-03 0.38032331E-03
0.32398414E-03 0.27298355E-03 0.22695333E-03 0.18554536E-03 0.14843054E-03
0.11529778E-03 0.85853022E-04 0.59818447E-04 0.36931616E-04 0.16944752E-04
-0.37596258E-06 -0.15251030E-04 -0.27888246E-04 -0.38483271E-04 -0.47220171E-04
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0.18184879E-05 0.37460076E-05 0.54762863E-05 0.70120494E-05 0.83573183E-05
0.95172586E-05 0.10498036E-04 0.11306680E-04 0.11950953E-04 0.12439230E-04
0.12780382E-04 0.12983670E-04 0.13058643E-04 0.13015047E-04 0.12862735E-04
0.12611591E-04 0.12271451E-04 0.11852046E-04 0.11362931E-04 0.10813439E-04
0.10212627E-04 0.95692387E-05 0.88916613E-05 0.81878987E-05 0.74655424E-05
0.67317501E-05 0.59932278E-05 0.52562170E-05 0.45264854E-05 0.38093217E-05
0.31095337E-05 0.24314501E-05 0.17789246E-05 0.11553436E-05 0.56363617E-06
0.62857840E-08 -0.51465502E-06 -0.99754876E-06 -0.14411553E-05 -0.18446129E-05
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0.57758491E-06 0.71195121E-06 0.83405141E-06 0.94361370E-06 0.10404702E-05
0.11245524E-05 0.11958865E-05 0.12545883E-05 0.13008573E-05 0.13349715E-05
0.13572809E-05 0.13682019E-05 0.13682106E-05 0.13578370E-05 0.13376583E-05
0.13082928E-05 0.12703935E-05 0.12246421E-05 0.11717430E-05 0.11124172E-05
0.10473968E-05 0.97741954E-06 0.90322336E-06 0.82554157E-06 0.74509805E-06
0.66260285E-06 0.57874797E-06 0.49420362E-06 0.40961464E-06 0.32559736E-06
0.24273670E-06 0.16158369E-06 0.82653234E-07 0.64222964E-08 -0.66671676E-07
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0.78470792E-08 0.43843091E-07 0.78309435E-07 0.11104760E-06 0.14187775E-06
0.17063939E-06 0.19719177E-06 0.22141426E-06 0.24320654E-06 0.26248861E-06
0.27920072E-06 0.29330316E-06 0.30477589E-06 0.31361809E-06 0.31984759E-06
0.32350017E-06 0.32462878E-06 0.32330264E-06 0.31960635E-06 0.31363875E-06
0.30551194E-06 0.29535001E-06 0.28328790E-06 0.26947017E-06 0.25404964E-06
0.23718618E-06 0.21904536E-06 0.19979715E-06 0.17961459E-06 0.15867254E-06
0.13714637E-06 0.11521074E-06 0.93038375E-07 0.70798934E-07 0.48657882E-07
0.26775443E-07 0.53056120E-08 -0.15604769E-07 -0.35816858E-07 -0.55200584E-07
-0.73635344E-07 -0.91010610E-07 -0.10722645E-06 -0.12219399E-06 -0.13583572E-06
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0.33318948E-07 0.45071091E-07 0.56198605E-07 0.66631854E-07 0.76307979E-07
0.85171220E-07 0.93173168E-07 0.10027296E-06 0.10643744E-06 0.11164119E-06
0.11586660E-06 0.11910380E-06 0.12135058E-06 0.12261224E-06 0.12290138E-06
0.12223765E-06 0.12064748E-06 0.11816369E-06 0.11482516E-06 0.11067637E-06
0.10576697E-06 0.10015128E-06 0.93887835E-07 0.87038777E-07 0.79669378E-07
0.71847455E-07 0.63642813E-07 0.55126678E-07 0.46371129E-07 0.37448538E-07
0.28431017E-07 0.19389877E-07 0.10395110E-07 0.15148814E-08 -0.71849464E-08
-0.15641266E-07 -0.23794146E-07 -0.31587224E-07 -0.38968060E-07 -0.45888456E-07
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34.2040403932785 T
Non local Part
0 2 0.594199078900351
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-0.15938292E+00 -0.25703544E+00 -0.34118841E+00 -0.40965496E+00 -0.46090536E+00
-0.49408034E+00 -0.50898186E+00 -0.50604272E+00 -0.48627714E+00 -0.45121495E+00
-0.40282234E+00 -0.34341239E+00 -0.27554896E+00 -0.20194725E+00 -0.12537458E+00
-0.48554605E-01 0.25922105E-01 0.95678383E-01 0.15861958E+00 0.21298966E+00
0.25741315E+00 0.29092207E+00 0.31296789E+00 0.32341870E+00 0.32254242E+00
Real Space Part
0.25837316E+03 0.25826205E+03 0.25792885E+03 0.25737389E+03 0.25659772E+03
0.25560112E+03 0.25438510E+03 0.25295089E+03 0.25129994E+03 0.24943396E+03
0.24735486E+03 0.24506480E+03 0.24256618E+03 0.23986166E+03 0.23695411E+03
0.23384669E+03 0.23054280E+03 0.22704609E+03 0.22336050E+03 0.21949022E+03
0.21543976E+03 0.21121386E+03 0.20681758E+03 0.20225630E+03 0.19753567E+03
0.19266166E+03 0.18764058E+03 0.18247905E+03 0.17718404E+03 0.17176285E+03
0.16622314E+03 0.16057294E+03 0.15482062E+03 0.14897495E+03 0.14304509E+03
0.13704057E+03 0.13097133E+03 0.12484773E+03 0.11868051E+03 0.11248087E+03
0.10626040E+03 0.10003117E+03 0.93805629E+02 0.87596714E+02 0.81417789E+02
0.75282668E+02 0.69205618E+02 0.63201357E+02 0.57285056E+02 0.51472335E+02
0.45779265E+02 0.40222362E+02 0.34818582E+02 0.29585317E+02 0.24540384E+02
0.19702020E+02 0.15088866E+02 0.10719959E+02 0.66147158E+01 0.27929175E+01
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-0.23168446E+02 -0.16786908E+02 -0.98299898E+01 -0.14364499E+01 0.00000000E+00
Non local Part
1 1 0.594199078900351
-0.477478817810334
Reciprocal Space Part
0.00000000E+00 0.15279168E+00 0.30752124E+00 0.46604653E+00 0.63006765E+00
0.80105405E+00 0.98017828E+00 0.11682588E+01 0.13657131E+01 0.15725231E+01
0.17882131E+01 0.20118422E+01 0.22420100E+01 0.24768769E+01 0.27141978E+01
0.29513677E+01 0.31854799E+01 0.34133929E+01 0.36318064E+01 0.38373418E+01
0.40266279E+01 0.41963873E+01 0.43435215E+01 0.44651933E+01 0.45589034E+01
0.46225593E+01 0.46545348E+01 0.46537180E+01 0.46195474E+01 0.45520344E+01
0.44517717E+01 0.43199273E+01 0.41582255E+01 0.39689131E+01 0.37547138E+01
0.35187715E+01 0.32645831E+01 0.29959239E+01 0.27167668E+01 0.24311973E+01
0.21433272E+01 0.18572087E+01 0.15767505E+01 0.13056396E+01 0.10472690E+01
0.80467403E+00 0.58047788E+00 0.37684898E+00 0.19546929E+00 0.37515357E-01
-0.96348385E-01 -0.20596384E+00 -0.29166167E+00 -0.35423266E+00 -0.39488898E+00
-0.41521676E+00 -0.41712134E+00 -0.40276697E+00 -0.37451262E+00 -0.33484566E+00
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0.36175780E-02 0.56016277E-01 0.10260074E+00 0.14224207E+00 0.17412178E+00
0.19773248E+00 0.21286995E+00 0.21961732E+00 0.21832218E+00 0.20956746E+00
0.19413743E+00 0.17297989E+00 0.14716579E+00 0.11784774E+00 0.86218533E-01
0.53470926E-01 0.20759875E-01 -0.10831888E-01 -0.40323998E-01 -0.66863680E-01
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-0.78631844E-01 -0.59836272E-01 -0.40203856E-01 -0.20431252E-01 -0.11805371E-02
Real Space Part
0.00000000E+00 0.36016470E+01 0.71942522E+01 0.10768800E+02 0.14316325E+02
0.17827942E+02 0.21294866E+02 0.24708440E+02 0.28060163E+02 0.31341709E+02
0.34544954E+02 0.37662004E+02 0.40685209E+02 0.43607194E+02 0.46420881E+02
0.49119503E+02 0.51696633E+02 0.54146202E+02 0.56462517E+02 0.58640278E+02
0.60674600E+02 0.62561027E+02 0.64295548E+02 0.65874613E+02 0.67295142E+02
0.68554544E+02 0.69650724E+02 0.70582093E+02 0.71347581E+02 0.71946638E+02
0.72379246E+02 0.72645920E+02 0.72747716E+02 0.72686227E+02 0.72463589E+02
0.72082479E+02 0.71546110E+02 0.70858231E+02 0.70023121E+02 0.69045580E+02
0.67930924E+02 0.66684975E+02 0.65314048E+02 0.63824939E+02 0.62224913E+02
0.60521687E+02 0.58723413E+02 0.56838660E+02 0.54876394E+02 0.52845959E+02
0.50757054E+02 0.48619706E+02 0.46444251E+02 0.44241304E+02 0.42021734E+02
0.39796636E+02 0.37577302E+02 0.35375190E+02 0.33201894E+02 0.31069116E+02
0.28988627E+02 0.26972250E+02 0.25032102E+02 0.23146954E+02 0.21198081E+02
0.19186272E+02 0.17126556E+02 0.15033706E+02 0.12922679E+02 0.10808038E+02
0.87042218E+01 0.66255492E+01 0.45854845E+01 0.25982885E+01 0.67621131E+00
-0.11668827E+01 -0.29197381E+01 -0.45694937E+01 -0.61053510E+01 -0.75163038E+01
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-0.12818083E+02 -0.13097844E+02 -0.13186511E+02 -0.13079209E+02 -0.12771576E+02
-0.12258995E+02 -0.11539032E+02 -0.10608916E+02 -0.94665225E+01 -0.81115752E+01
-0.65421253E+01 -0.47610403E+01 -0.27960553E+01 -0.41220264E+00 0.00000000E+00
PAW radial sets
363 0.520134355386775
(5E20.12)
augmentation charges (non sperical)
0.136235920566E-01 0.259291988841E-01 0.160051128787E-02 0.259291988841E-01 0.489927346999E-01
0.414104798650E-02 0.160051128787E-02 0.414104798650E-02 -0.308695800982E-02
uccopancies in atom
0.999999998693E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
grid
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aepotential
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0.153386090079E+04 0.148425513654E+04 0.143657002851E+04 0.139061558403E+04 0.134610494542E+04
0.130289436224E+04 0.126122212897E+04 0.122102031708E+04 0.118215352244E+04 0.114447797219E+04
0.110798464935E+04 0.107278404419E+04 0.103876475250E+04 0.100569435470E+04 0.973994994213E+03
0.943496118508E+03 0.913601133424E+03 0.884368745084E+03 0.856377178574E+03 0.829284208704E+03
0.803218610485E+03 0.778000642091E+03 0.753540985318E+03 0.729760315842E+03 0.706813187509E+03
0.684588297547E+03 0.663084401005E+03 0.642266135539E+03 0.622145759815E+03 0.602604001613E+03
0.583767205221E+03 0.565471068185E+03 0.547758863981E+03 0.530608539213E+03 0.513970586017E+03
0.497866957727E+03 0.482290300210E+03 0.467205520126E+03 0.452603639977E+03 0.438446185809E+03
0.424735989962E+03 0.411454977271E+03 0.398592550498E+03 0.386131640032E+03 0.374064605946E+03
0.362373286107E+03 0.351044213533E+03 0.340068051205E+03 0.329433845745E+03 0.319134048467E+03
0.309149644115E+03 0.299487029885E+03 0.290127192243E+03 0.281044793509E+03 0.272245103681E+03
0.263725213549E+03 0.255462407793E+03 0.247455143583E+03 0.239704879539E+03 0.232184929110E+03
0.224899820685E+03 0.217837606539E+03 0.210994023374E+03 0.204364206949E+03 0.197938229036E+03
0.191708799370E+03 0.185670997314E+03 0.179820456426E+03 0.174149726407E+03 0.168652754948E+03
0.163326590424E+03 0.158163091260E+03 0.153157588893E+03 0.148306699724E+03 0.143604779095E+03
0.139046607489E+03 0.134629057361E+03 0.130346510366E+03 0.126195683197E+03 0.122171984941E+03
0.118271582517E+03 0.114490256495E+03 0.110824578770E+03 0.107271016470E+03 0.103826131339E+03
0.100486939601E+03 0.972496474930E+02 0.941112617705E+02 0.910688157695E+02 0.881183294491E+02
0.852582835944E+02 0.824865483648E+02 0.797986769210E+02 0.771921574428E+02 0.746652114120E+02
0.722153653278E+02 0.698406104858E+02 0.675378771122E+02 0.653049180667E+02 0.631403153303E+02
0.610415851152E+02 0.590064415061E+02 0.570331440351E+02 0.551198864034E+02 0.532594415948E+02
0.514567312679E+02 0.497167994242E+02 0.480262228740E+02 0.463814095189E+02 0.447917181876E+02
0.432498169270E+02 0.417546208464E+02 0.403054640044E+02 0.388992758341E+02 0.375349740621E+02
0.362124635070E+02 0.349306291423E+02 0.336869443383E+02 0.324814397445E+02 0.313100087425E+02
0.301767426114E+02 0.290753781389E+02 0.280084558665E+02 0.269725471906E+02 0.259693347023E+02
0.249948801144E+02 0.240502968713E+02 0.231336866599E+02 0.222438647082E+02 0.213822880378E+02
0.205459542447E+02 0.197336290054E+02 0.189463412224E+02 0.181816945021E+02 0.174408862092E+02
0.167210511930E+02 0.160240511476E+02 0.153460686204E+02 0.146892408360E+02 0.140510311724E+02
0.134327459069E+02 0.128311284555E+02 0.122486578950E+02 0.116821075902E+02 0.111327310512E+02
0.105997234406E+02 0.100818813024E+02 0.957910573785E+01 0.909110837013E+01 0.861710351187E+01
0.815666139425E+01 0.770969115698E+01 0.727563373976E+01 0.685365938987E+01 0.644399715789E+01
0.604555582198E+01 0.565869169298E+01 0.528250018497E+01 0.491691343928E+01 0.456181226095E+01
0.421605205641E+01 0.388029822947E+01 0.355353593873E+01 0.323577162745E+01 0.292654903710E+01
0.262607615453E+01 0.233295412816E+01 0.204845397889E+01 0.177062722040E+01 0.150114356179E+01
0.123765152926E+01 0.981878863997E+00 0.731952146227E+00 0.488975790051E+00 0.251903371338E+00
0.209078273758E-01 -0.204480442105E+00 -0.424462383510E+00 -0.638633203133E+00 -0.848176627864E+00
-0.105234460716E+01 -0.125184141922E+01 -0.144656118854E+01 -0.163708683529E+01 -0.182289825149E+01
-0.200469780342E+01 -0.218254162819E+01 -0.235628649195E+01 -0.252640591990E+01 -0.269290796311E+01
-0.285574659210E+01 -0.301535768816E+01 -0.317162135008E+01 -0.332467859460E+01 -0.347473929943E+01
-0.362179442613E+01 -0.376601399967E+01 -0.390740306908E+01 -0.404617161618E+01 -0.418226540348E+01
-0.431585470976E+01 -0.444698240445E+01 -0.457569584972E+01 -0.470208217807E+01 -0.482620917633E+01
-0.494808565161E+01 -0.506779772342E+01 -0.518537029025E+01 -0.530086011134E+01 -0.541426215957E+01
-0.552565816017E+01 -0.563501364100E+01 -0.574239753105E+01 -0.584777592621E+01 -0.595122575761E+01
-0.605264787394E+01 -0.615217618516E+01 -0.624969186829E+01 -0.634522873672E+01 -0.643879964711E+01
-0.653029619518E+01 -0.661979302919E+01 -0.670720794367E+01 -0.679254061638E+01 -0.687569280278E+01
-0.695670920370E+01 -0.703546681630E+01 -0.711195648576E+01 -0.718611572365E+01 -0.725789767596E+01
-0.732722792337E+01 -0.739404316527E+01 -0.745830295716E+01 -0.751990886320E+01 -0.757879898400E+01
-0.763492317934E+01 -0.768818647270E+01 -0.773852374220E+01 -0.778586547210E+01 -0.783014132776E+01
-0.787126564785E+01 -0.790918193518E+01 -0.794381778947E+01 -0.797511601153E+01 -0.800299906906E+01
-0.802741824207E+01 -0.804832384000E+01 -0.806566339383E+01 -0.807939749303E+01 -0.808949045218E+01
-0.809591723488E+01 -0.809865883865E+01 -0.809770895816E+01 -0.809306453381E+01 -0.808473836730E+01
-0.807275471800E+01 -0.805714718044E+01 -0.803796037344E+01 -0.801525501883E+01 -0.798910219636E+01
-0.795958822936E+01 -0.792680814028E+01 -0.789087460601E+01 -0.785191062927E+01 -0.781004819483E+01
-0.776543219354E+01 -0.771821750745E+01 -0.766856247326E+01 -0.761663264758E+01 -0.756259230646E+01
-0.750660579095E+01 -0.744883026007E+01 -0.738941079276E+01
core charge-density
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
kinetic energy-density
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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-0.732143093256E+01 -0.727853946978E+01 -0.723542049159E+01 -0.719226399780E+01 -0.714928185317E+01
-0.710670851951E+01 -0.706480160447E+01 -0.702384218697E+01 -0.698413487725E+01 -0.694600756435E+01
-0.690981080034E+01 -0.687591676636E+01 -0.684471775960E+01 -0.681662413693E+01 -0.679206164257E+01
-0.677146804349E+01 -0.675528898808E+01 -0.674397299915E+01 -0.673796550700E+01 -0.673770182678E+01
-0.674359898675E+01 -0.675604632403E+01 -0.677539478319E+01 -0.680194488747E+01 -0.683593340293E+01
-0.687751878849E+01 -0.692676562062E+01 -0.698362829905E+01 -0.704793447378E+01 -0.711936876866E+01
-0.719745748841E+01 -0.728155504693E+01 -0.737083279537E+01 -0.746427070562E+01 -0.756065192903E+01
-0.765855958948E+01 -0.775637434022E+01 -0.785227039992E+01 -0.794420735060E+01 -0.802991551862E+01
-0.810687506150E+01 -0.817229377835E+01 -0.822309665426E+01 -0.825595081217E+01 -0.826736090807E+01
-0.825387848207E+01 -0.821247059100E+01 -0.814108762803E+01 -0.804444361476E+01 -0.802396209553E+01
-0.799360565649E+01 -0.795629702880E+01 -0.792149596577E+01 -0.785191062927E+01 -0.781004819483E+01
-0.776543219354E+01 -0.771821750745E+01 -0.766856247326E+01 -0.761663264758E+01 -0.756259230646E+01
-0.750660579095E+01 -0.744883026007E+01 -0.738941079276E+01
core charge-density (pseudized)
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.414785367787E-04 0.427746371994E-04 0.441112375129E-04 0.454896032396E-04 0.469110394440E-04
0.483768919707E-04 0.498885487186E-04 0.514474409548E-04 0.530550446701E-04 0.547128819762E-04
0.564225225471E-04 0.581855851051E-04 0.600037389534E-04 0.618787055569E-04 0.638122601720E-04
0.658062335272E-04 0.678625135570E-04 0.699830471888E-04 0.721698421869E-04 0.744249690528E-04
0.767505629864E-04 0.791488259071E-04 0.816220285387E-04 0.841725125594E-04 0.868026928191E-04
0.895150596257E-04 0.923121811028E-04 0.951967056217E-04 0.981713643084E-04 0.101238973630E-03
0.104402438061E-03 0.107664752833E-03 0.111029006771E-03 0.114498385221E-03 0.118076173058E-03
0.121765757805E-03 0.125570632834E-03 0.129494400680E-03 0.133540776443E-03 0.137713591314E-03
0.142016796198E-03 0.146454465457E-03 0.151030800765E-03 0.155750135088E-03 0.160616936788E-03
0.165635813850E-03 0.170811518247E-03 0.176148950441E-03 0.181653164020E-03 0.187329370483E-03
0.193182944178E-03 0.199219427384E-03 0.205444535565E-03 0.211864162779E-03 0.218484387257E-03
0.225311477159E-03 0.232351896512E-03 0.239612311324E-03 0.247099595901E-03 0.254820839354E-03
0.262783352309E-03 0.270994673833E-03 0.279462578567E-03 0.288195084092E-03 0.297200458517E-03
0.306487228309E-03 0.316064186364E-03 0.325940400336E-03 0.336125221219E-03 0.346628292200E-03
0.357459557795E-03 0.368629273256E-03 0.380148014289E-03 0.392026687062E-03 0.404276538534E-03
0.416909167100E-03 0.429936533579E-03 0.443370972532E-03 0.457225203944E-03 0.471512345266E-03
0.486245923835E-03 0.501439889685E-03 0.517108628749E-03 0.533266976484E-03 0.549930231917E-03
0.567114172129E-03 0.584835067193E-03 0.603109695579E-03 0.621955360039E-03 0.641389903992E-03
0.661431728415E-03 0.682099809267E-03 0.703413715453E-03 0.725393627355E-03 0.748060355938E-03
0.771435362451E-03 0.795540778750E-03 0.820399428249E-03 0.846034847532E-03 0.872471308636E-03
0.899733842030E-03 0.927848260314E-03 0.956841182660E-03 0.986740060012E-03 0.101757320108E-02
0.104936979913E-02 0.108215995964E-02 0.111597472880E-02 0.115084612288E-02 0.118680715859E-02
0.122389188428E-02 0.126213541224E-02 0.130157395188E-02 0.134224484406E-02 0.138418659640E-02
0.142743891978E-02 0.147204276590E-02 0.151804036608E-02 0.156547527119E-02 0.161439239296E-02
0.166483804643E-02 0.171685999380E-02 0.177050748970E-02 0.182583132776E-02 0.188288388872E-02
0.194171919003E-02 0.200239293696E-02 0.206496257533E-02 0.212948734592E-02 0.219602834053E-02
0.226464855980E-02 0.233541297287E-02 0.240838857884E-02 0.248364447025E-02 0.256125189841E-02
0.264128434088E-02 0.272381757101E-02 0.280892972967E-02 0.289670139919E-02 0.298721567961E-02
0.308055826737E-02 0.317681753640E-02 0.327608462172E-02 0.337845350573E-02 0.348402110710E-02
0.359288737254E-02 0.370515537131E-02 0.382093139279E-02 0.394032504703E-02 0.406344936843E-02
0.419042092274E-02 0.432135991728E-02 0.445639031465E-02 0.459563995005E-02 0.473924065212E-02
0.488732836767E-02 0.504004329024E-02 0.519752999266E-02 0.535993756379E-02 0.552741974947E-02
0.570013509785E-02 0.587824710933E-02 0.606192439106E-02 0.625134081632E-02 0.644667568884E-02
0.664811391223E-02 0.685584616468E-02 0.707006907908E-02 0.729098542879E-02 0.751880431907E-02
0.775374138462E-02 0.799601899308E-02 0.824586645497E-02 0.850352024011E-02 0.876922420069E-02
0.904322980136E-02 0.932579635636E-02 0.961719127403E-02 0.991769030887E-02 0.102275778214E-01
0.105471470461E-01 0.108767003676E-01 0.112165496050E-01 0.115670163059E-01 0.119284320486E-01
0.123011387538E-01 0.126854890063E-01 0.130818463860E-01 0.134905858093E-01 0.139120938812E-01
0.143467692580E-01 0.147950230206E-01 0.152572790602E-01 0.157339744748E-01 0.162255599782E-01
0.167325003215E-01 0.172552747271E-01 0.177943773362E-01 0.183503176692E-01 0.189236211007E-01
0.195148293481E-01 0.201245009754E-01 0.207532119118E-01 0.214015559855E-01 0.220701454738E-01
0.227596116692E-01 0.234706054626E-01 0.242037979426E-01 0.249598810139E-01 0.257395680323E-01
0.265435944586E-01 0.273727185319E-01 0.282277219614E-01 0.291094106381E-01 0.300186153670E-01
0.309561926200E-01 0.319230253087E-01 0.329200235802E-01 0.339481256339E-01 0.350082985601E-01
0.361015392022E-01 0.372288750413E-01 0.383913651041E-01 0.395901008945E-01 0.408262073491E-01
0.421008438169E-01 0.434152050633E-01 0.447705222981E-01 0.461680642294E-01 0.476091381406E-01
0.490950909928E-01 0.506273105521E-01 0.522072265401E-01 0.538363118098E-01 0.555160835441E-01
0.572481044777E-01 0.590339841421E-01 0.608753801312E-01 0.627739993889E-01 0.647315995152E-01
0.667499900910E-01 0.688310340195E-01 0.709766488824E-01 0.731888083088E-01 0.754695433540E-01
0.778209438860E-01 0.802451599766E-01 0.827444032925E-01 0.853209484837E-01 0.879771345639E-01
0.907153662777E-01 0.935381154496E-01 0.964479223078E-01 0.994473967758E-01 0.102539219724E+00
0.105726144173E+00 0.109010996438E+00 0.112396677203E+00 0.115886162516E+00 0.119482504687E+00
0.123188833080E+00 0.127008354774E+00 0.130944355091E+00 0.135000197951E+00 0.139179326050E+00
0.143485260827E+00 0.147921602201E+00 0.152492028045E+00 0.157200293368E+00 0.162050229166E+00
0.167045740922E+00 0.172190806688E+00 0.177489474731E+00 0.182945860675E+00 0.188564144105E+00
0.194348564557E+00 0.200303416853E+00 0.206433045696E+00 0.212741839465E+00 0.219234223136E+00
0.225914650223E+00 0.232787593684E+00 0.239857535657E+00 0.247128955958E+00 0.254606319203E+00
0.262294060450E+00 0.270196569233E+00 0.278318171849E+00 0.286663111765E+00 0.295235527991E+00
0.304039431264E+00 0.313078677880E+00 0.322356941004E+00 0.331877679291E+00 0.341644102622E+00
0.351659134795E+00 0.361925372969E+00 0.372445043698E+00 0.383219955360E+00 0.394251446830E+00
0.405540332228E+00 0.417086841608E+00 0.428890557474E+00 0.440950347037E+00 0.453264290164E+00
0.465829603023E+00 0.478642557491E+00 0.491698396446E+00 0.504991245181E+00 0.518514019247E+00
0.532258329181E+00 0.546214382699E+00 0.560370885106E+00 0.574714938854E+00 0.589231943403E+00
0.603905496772E+00 0.618717300433E+00 0.633647069500E+00 0.648672450501E+00 0.663768949338E+00
0.678909872439E+00 0.694066284487E+00 0.709206986479E+00 0.724298518283E+00 0.739305190214E+00
0.754189148450E+00 0.768910479380E+00 0.783427358095E+00 0.797696246219E+00 0.811672144064E+00
0.825308901556E+00 0.838559591593E+00 0.851376948150E+00 0.863713869646E+00 0.875523985597E+00
0.886762281306E+00 0.897385771145E+00 0.907354205780E+00 0.916630792245E+00 0.925182898117E+00
0.932982701978E+00 0.940007741963E+00 0.946241302505E+00 0.951672566592E+00 0.956296447395E+00
0.960112999468E+00 0.963126296910E+00 0.965342654966E+00 0.966768064320E+00 0.967404705877E+00
0.967246420825E+00 0.966273029454E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
ae wavefunction
0.581013143449E-04 0.599167371659E-04 0.617888830471E-04 0.637195242216E-04 0.657104882907E-04
0.677636599495E-04 0.698809827764E-04 0.720644610598E-04 0.743161617065E-04 0.766382161862E-04
0.790328225642E-04 0.815022475620E-04 0.840488287137E-04 0.866749765768E-04 0.893831770074E-04
0.921759935143E-04 0.950560696908E-04 0.980261317024E-04 0.101088990872E-03 0.104247546347E-03
0.107504787832E-03 0.110863798413E-03 0.114327757490E-03 0.117899943761E-03 0.121583738344E-03
0.125382627964E-03 0.129300208258E-03 0.133340187159E-03 0.137506388430E-03 0.141802755229E-03
0.146233353933E-03 0.150802377851E-03 0.155514151317E-03 0.160373133683E-03 0.165383923581E-03
0.170551263291E-03 0.175880043150E-03 0.181375306262E-03 0.187042253193E-03 0.192886246927E-03
0.198912817940E-03 0.205127669385E-03 0.211536682530E-03 0.218145922283E-03 0.224961642924E-03
0.231990294059E-03 0.239238526646E-03 0.246713199325E-03 0.254421384879E-03 0.262370376936E-03
0.270567696823E-03 0.279021100692E-03 0.287738586859E-03 0.296728403326E-03 0.305999055594E-03
0.315559314673E-03 0.325418225387E-03 0.335585114891E-03 0.346069601487E-03 0.356881603708E-03
0.368031349657E-03 0.379529386682E-03 0.391386591315E-03 0.403614179537E-03 0.416223717368E-03
0.429227131760E-03 0.442636721876E-03 0.456465170605E-03 0.470725556669E-03 0.485431366819E-03
0.500596508616E-03 0.516235323526E-03 0.532362600390E-03 0.548993589469E-03 0.566144016696E-03
0.583830098569E-03 0.602068557377E-03 0.620876636957E-03 0.640272118991E-03 0.660273339634E-03
0.680899206869E-03 0.702169218257E-03 0.724103479274E-03 0.746722722256E-03 0.770048325886E-03
0.794102335271E-03 0.818907482703E-03 0.844487209013E-03 0.870865685584E-03 0.898067837081E-03
0.926119364831E-03 0.955046771002E-03 0.984877383438E-03 0.101563938133E-02 0.104736182165E-02
0.108007466639E-02 0.111380881070E-02 0.114859611181E-02 0.118446941889E-02 0.122146260383E-02
0.125961059297E-02 0.129894939981E-02 0.133951615865E-02 0.138134915941E-02 0.142448788339E-02
0.146897304021E-02 0.151484660577E-02 0.156215186156E-02 0.161093343507E-02 0.166123734132E-02
0.171311102592E-02 0.176660340918E-02 0.182176493184E-02 0.187864760193E-02 0.193730504326E-02
0.199779254529E-02 0.206016711458E-02 0.212448752770E-02 0.219081438592E-02 0.225921017140E-02
0.232973930523E-02 0.240246820706E-02 0.247746535673E-02 0.255480135765E-02 0.263454900211E-02
0.271678333861E-02 0.280158174119E-02 0.288902398086E-02 0.297919229917E-02 0.307217148403E-02
0.316804894779E-02 0.326691480767E-02 0.336886196859E-02 0.347398620851E-02 0.358238626627E-02
0.369416393215E-02 0.380942414102E-02 0.392827506835E-02 0.405082822902E-02 0.417719857913E-02
0.430750462074E-02 0.444186850982E-02 0.458041616720E-02 0.472327739308E-02 0.487058598463E-02
0.502247985724E-02 0.517910116915E-02 0.534059644991E-02 0.550711673245E-02 0.567881768901E-02
0.585585977118E-02 0.603840835367E-02 0.622663388261E-02 0.642071202781E-02 0.662082383960E-02
0.682715591007E-02 0.703990053892E-02 0.725925590407E-02 0.748542623707E-02 0.771862200347E-02
0.795906008839E-02 0.820696398706E-02 0.846256400093E-02 0.872609743914E-02 0.899780882560E-02
0.927795011168E-02 0.956678089500E-02 0.986456864395E-02 0.101715889285E-01 0.104881256572E-01
0.108144713206E-01 0.111509272409E-01 0.114978038291E-01 0.118554208479E-01 0.122241076822E-01
0.126042036164E-01 0.129960581193E-01 0.134000311356E-01 0.138164933858E-01 0.142458266728E-01
0.146884241969E-01 0.151446908786E-01 0.156150436887E-01 0.160999119876E-01 0.165997378717E-01
0.171149765292E-01 0.176460966034E-01 0.181935805649E-01 0.187579250929E-01 0.193396414644E-01
0.199392559524E-01 0.205573102336E-01 0.211943618041E-01 0.218509844046E-01 0.225277684540E-01
0.232253214936E-01 0.239442686372E-01 0.246852530338E-01 0.254489363364E-01 0.262359991824E-01
0.270471416785E-01 0.278830838993E-01 0.287445663912E-01 0.296323506855E-01 0.305472198214E-01
0.314899788745E-01 0.324614554933E-01 0.334625004450E-01 0.344939881698E-01 0.355568173317E-01
0.366519113986E-01 0.377802191940E-01 0.389427154917E-01 0.401404015838E-01 0.413743058773E-01
0.426454844691E-01 0.439550217526E-01 0.453040309991E-01 0.466936549603E-01 0.481250664644E-01
0.495994689941E-01 0.511180972926E-01 0.526822179489E-01 0.542931299699E-01 0.559521653734E-01
0.576606897241E-01 0.594201027368E-01 0.612318387654E-01 0.630973673905E-01 0.650181938885E-01
0.669958597653E-01 0.690319431776E-01 0.711280594635E-01 0.732858614799E-01 0.755070400653E-01
0.777933243748E-01 0.801464821699E-01 0.825683201490E-01 0.850606842124E-01 0.876254595424E-01
0.902645708336E-01 0.929799823656E-01 0.957736979628E-01 0.986477609665E-01 0.101604254134E+00
0.104645299328E+00 0.107773057354E+00 0.110989727457E+00 0.114297546877E+00 0.117698790200E+00
0.121195768643E+00 0.124790829246E+00 0.128486353803E+00 0.132284757798E+00 0.136188489067E+00
0.140200026383E+00 0.144321877735E+00 0.148556578675E+00 0.152906690045E+00 0.157374796055E+00
0.161963501408E+00 0.166675429109E+00 0.171513216966E+00 0.176479514850E+00 0.181576980773E+00
0.186808277349E+00 0.192176067521E+00 0.197683010140E+00 0.203331755211E+00 0.209124938444E+00
0.215065176077E+00 0.221155058470E+00 0.227397144013E+00 0.233793951962E+00 0.240347955506E+00
0.247061573443E+00 0.253937162213E+00 0.260977006986E+00 0.268183312042E+00 0.275558191029E+00
0.283103656298E+00 0.290821607553E+00 0.298713820386E+00 0.306781933498E+00 0.315027435637E+00
0.323451651936E+00 0.332055729185E+00 0.340840620821E+00 0.349807070743E+00 0.358955596902E+00
0.368286473661E+00 0.377799713787E+00 0.387495049476E+00 0.397371912762E+00 0.407429415080E+00
0.417666326327E+00 0.428081052860E+00 0.438671615195E+00 0.449435624879E+00 0.460370260569E+00
0.471472243884E+00 0.482737814816E+00 0.494162705515E+00 0.505742115924E+00 0.517470686530E+00
0.529342473001E+00 0.541350918903E+00 0.553488830424E+00 0.565748349051E+00 0.578120925768E+00
0.590597296001E+00 0.603167452957E+00 0.615820624933E+00 0.628545250357E+00 0.641328956406E+00
0.654158536652E+00 0.667019933024E+00 0.679898216491E+00 0.692777572575E+00 0.705641287323E+00
0.718471736808E+00 0.731250379454E+00 0.743957750865E+00 0.756573463830E+00 0.769076210373E+00
0.781443768947E+00 0.793653016795E+00 0.805679945611E+00 0.817499683877E+00 0.829086524254E+00
0.840413957026E+00 0.851454708954E+00 0.862180790299E+00 0.872563546945E+00 0.882573721409E+00
0.892181519094E+00 0.901356683888E+00 0.910068580871E+00 0.918286286730E+00 0.925978688500E+00
0.933114590020E+00 0.939662826945E+00 0.945592389127E+00 0.950872551925E+00 0.955473014163E+00
0.959364044237E+00 0.962516633930E+00 0.964902658425E+00 0.966495042899E+00 0.967267935838E+00
0.967196886985E+00 0.966259031101E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
pseudo wavefunction
0.751002279840E-04 0.774469220727E-04 0.798669444758E-04 0.823625865196E-04 0.849362111285E-04
0.875902550623E-04 0.903272312236E-04 0.931497310368E-04 0.960604269020E-04 0.990620747247E-04
0.102157516526E-03 0.105349683133E-03 0.108641596953E-03 0.112036374837E-03 0.115537231030E-03
0.119147480213E-03 0.122870540642E-03 0.126709937387E-03 0.130669305667E-03 0.134752394291E-03
0.138963069210E-03 0.143305317176E-03 0.147783249518E-03 0.152401106033E-03 0.157163258999E-03
0.162074217320E-03 0.167138630791E-03 0.172361294501E-03 0.177747153372E-03 0.183301306845E-03
0.189029013705E-03 0.194935697061E-03 0.201026949478E-03 0.207308538278E-03 0.213786410996E-03
0.220466701012E-03 0.227355733361E-03 0.234460030715E-03 0.241786319568E-03 0.249341536597E-03
0.257132835234E-03 0.265167592437E-03 0.273453415676E-03 0.281998150135E-03 0.290809886141E-03
0.299896966822E-03 0.309267996009E-03 0.318931846380E-03 0.328897667862E-03 0.339174896296E-03
0.349773262367E-03 0.360702800820E-03 0.371973859962E-03 0.383597111455E-03 0.395583560427E-03
0.407944555887E-03 0.420691801471E-03 0.433837366526E-03 0.447393697535E-03 0.461373629900E-03
0.475790400100E-03 0.490657658218E-03 0.505989480868E-03 0.521800384524E-03 0.538105339260E-03
0.554919782928E-03 0.572259635776E-03 0.590141315516E-03 0.608581752872E-03 0.627598407611E-03
0.647209285072E-03 0.667432953216E-03 0.688288560204E-03 0.709795852528E-03 0.731975193707E-03
0.754847583568E-03 0.778434678127E-03 0.802758810097E-03 0.827843010027E-03 0.853711028113E-03
0.880387356683E-03 0.907897253384E-03 0.936266765101E-03 0.965522752614E-03 0.995692916031E-03
0.102680582102E-02 0.105889092584E-02 0.109197860925E-02 0.112610019927E-02 0.116128800282E-02
0.119757533634E-02 0.123499655731E-02 0.127358709678E-02 0.131338349295E-02 0.135442342572E-02
0.139674575237E-02 0.144039054439E-02 0.148539912538E-02 0.153181411017E-02 0.157967944521E-02
0.162904045013E-02 0.167994386068E-02 0.173243787297E-02 0.178657218908E-02 0.184239806415E-02
0.189996835488E-02 0.195933756958E-02 0.202056191980E-02 0.208369937350E-02 0.214880970997E-02
0.221595457643E-02 0.228519754635E-02 0.235660417968E-02 0.243024208490E-02 0.250618098303E-02
0.258449277364E-02 0.266525160291E-02 0.274853393383E-02 0.283441861857E-02 0.292298697317E-02
0.301432285448E-02 0.310851273955E-02 0.320564580753E-02 0.330581402403E-02 0.340911222824E-02
0.351563822268E-02 0.362549286577E-02 0.373878016732E-02 0.385560738699E-02 0.397608513580E-02
0.410032748085E-02 0.422845205327E-02 0.436058015957E-02 0.449683689648E-02 0.463735126931E-02
0.478225631408E-02 0.493168922342E-02 0.508579147641E-02 0.524470897250E-02 0.540859216955E-02
0.557759622622E-02 0.575188114883E-02 0.593161194273E-02 0.611695876847E-02 0.630809710279E-02
0.650520790464E-02 0.670847778642E-02 0.691809919048E-02 0.713427057126E-02 0.735719658295E-02
0.758708827309E-02 0.782416328225E-02 0.806864604981E-02 0.832076802627E-02 0.858076789211E-02
0.884889178350E-02 0.912539352502E-02 0.941053486964E-02 0.970458574621E-02 0.100078245146E-01
0.103205382286E-01 0.106430229078E-01 0.109755838165E-01 0.113185357528E-01 0.116722033456E-01
0.120369213616E-01 0.124130350211E-01 0.128009003242E-01 0.132008843868E-01 0.136133657874E-01
0.140387349240E-01 0.144773943829E-01 0.149297593181E-01 0.153962578431E-01 0.158773314347E-01
0.163734353489E-01 0.168850390499E-01 0.174126266528E-01 0.179566973792E-01 0.185177660276E-01
0.190963634574E-01 0.196930370889E-01 0.203083514178E-01 0.209428885461E-01 0.215972487287E-01
0.222720509377E-01 0.229679334428E-01 0.236855544106E-01 0.244255925217E-01 0.251887476061E-01
0.259757412995E-01 0.267873177176E-01 0.276242441526E-01 0.284873117896E-01 0.293773364458E-01
0.302951593306E-01 0.312416478303E-01 0.322176963148E-01 0.332242269695E-01 0.342621906517E-01
0.353325677728E-01 0.364363692060E-01 0.375746372220E-01 0.387484464515E-01 0.399589048760E-01
0.412071548482E-01 0.424943741416E-01 0.438217770308E-01 0.451906154027E-01 0.466021799005E-01
0.480578010988E-01 0.495588507139E-01 0.511067428465E-01 0.527029352602E-01 0.543489306952E-01
0.560462782185E-01 0.577965746098E-01 0.596014657865E-01 0.614626482651E-01 0.633818706629E-01
0.653609352370E-01 0.674016994648E-01 0.695060776627E-01 0.716760426471E-01 0.739136274343E-01
0.762209269825E-01 0.786000999743E-01 0.810533706401E-01 0.835830306224E-01 0.861914408808E-01
0.888810336368E-01 0.916543143582E-01 0.945138637823E-01 0.974623399766E-01 0.100502480436E+00
0.103637104214E+00 0.106869114090E+00 0.110201498761E+00 0.113637335069E+00 0.117179790247E+00
0.120832124194E+00 0.124597691759E+00 0.128479945046E+00 0.132482435721E+00 0.136608817329E+00
0.140862847598E+00 0.145248390737E+00 0.149769419713E+00 0.154430018495E+00 0.159234384268E+00
0.164186829582E+00 0.169291784445E+00 0.174553798341E+00 0.179977542142E+00 0.185567809913E+00
0.191329520589E+00 0.197267719491E+00 0.203387579665E+00 0.209694403017E+00 0.216193621216E+00
0.222890796323E+00 0.229791621126E+00 0.236901919126E+00 0.244227644144E+00 0.251774879488E+00
0.259549836648E+00 0.267558853436E+00 0.275808391535E+00 0.284305033365E+00 0.293055478216E+00
0.302066537544E+00 0.311345129353E+00 0.320898271570E+00 0.330733074297E+00 0.340856730834E+00
0.351276507342E+00 0.361999731024E+00 0.373033776658E+00 0.384386051345E+00 0.396063977286E+00
0.408074972409E+00 0.420426428650E+00 0.433125687674E+00 0.446180013796E+00 0.459596563876E+00
0.473382353906E+00 0.487544222024E+00 0.502088787645E+00 0.517022406403E+00 0.532351120562E+00
0.548080604554E+00 0.564216105259E+00 0.580762376663E+00 0.597723608473E+00 0.615103348293E+00
0.632904416927E+00 0.651128816381E+00 0.669777630136E+00 0.688850915254E+00 0.708347585907E+00
0.728265287917E+00 0.748600263931E+00 0.769347208906E+00 0.790499115597E+00 0.812047109854E+00
0.833980275581E+00 0.856285469339E+00 0.878947124699E+00 0.901947046622E+00 0.925264196314E+00
0.948874467257E+00 0.972750453348E+00 0.996861210430E+00 0.102117201281E+01 0.104564410679E+01
0.107023446371E+01 0.109489553541E+01 0.111957501580E+01 0.114421561257E+01 0.116875483398E+01
0.119312479622E+01 0.121725205764E+01 0.124105748696E+01 0.126445617314E+01 0.128735738551E+01
0.130966459320E+01 0.133127555356E+01 0.135208247936E+01 0.137197229487E+01 0.139082699014E+01
0.140852408242E+01 0.142493719179E+01 0.143993673606E+01 0.145339074673E+01 0.146516580336E+01
0.147512807827E+01 0.148314447612E+01 0.148908384397E+01 0.149281821698E+01 0.149422405190E+01
0.149318338614E+01 0.148958484370E+01 0.148332439172E+01 0.147430573249E+01 0.146244019801E+01
0.144764599698E+01 0.142984665161E+01 0.140896845461E+01 0.138493678002E+01 0.135767109845E+01
0.132707858311E+01 0.129304625414E+01 0.125543191107E+01 0.121408357465E+01 0.116888602410E+01
0.111973616312E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.106329947500E-03 0.109652313188E-03 0.113078486510E-03 0.116611710791E-03 0.120255330686E-03
0.124012795332E-03 0.127887661631E-03 0.131883597587E-03 0.136004385802E-03 0.140253927030E-03
0.144636243903E-03 0.149155484700E-03 0.153815927290E-03 0.158621983181E-03 0.163578201685E-03
0.168689274223E-03 0.173960038778E-03 0.179395484445E-03 0.185000756165E-03 0.190781159604E-03
0.196742166158E-03 0.202889418110E-03 0.209228734014E-03 0.215766114143E-03 0.222507746208E-03
0.229460011185E-03 0.236629489376E-03 0.244022966583E-03 0.251647440593E-03 0.259510127694E-03
0.267618469674E-03 0.275980140614E-03 0.284603054385E-03 0.293495371948E-03 0.302665509160E-03
0.312122144766E-03 0.321874228460E-03 0.331930989520E-03 0.342301945386E-03 0.352996910739E-03
0.364026006781E-03 0.375399670728E-03 0.387128665760E-03 0.399224091134E-03 0.411697392668E-03
0.424560373645E-03 0.437825205839E-03 0.451504441095E-03 0.465611023160E-03 0.480158299943E-03
0.495160036056E-03 0.510630425867E-03 0.526584106915E-03 0.543036173691E-03 0.560002191923E-03
0.577498213244E-03 0.595540790388E-03 0.614146992779E-03 0.633334422655E-03 0.653121231710E-03
0.673526138165E-03 0.694568444495E-03 0.716268055597E-03 0.738645497594E-03 0.761721937202E-03
0.785519201673E-03 0.810059799435E-03 0.835366941162E-03 0.861464561933E-03 0.888377343555E-03
0.916130737944E-03 0.944750991103E-03 0.974265167758E-03 0.100470117708E-02 0.103608779874E-02
0.106845471019E-02 0.110183251453E-02 0.113625276931E-02 0.117174801640E-02 0.120835181238E-02
0.124609876033E-02 0.128502454229E-02 0.132516595285E-02 0.136656093379E-02 0.140924860975E-02
0.145326932500E-02 0.149866468137E-02 0.154547757740E-02 0.159375224860E-02 0.164353430903E-02
0.169487079409E-02 0.174781020479E-02 0.180240255321E-02 0.185869940942E-02 0.191675394991E-02
0.197662100745E-02 0.203835712251E-02 0.210202059627E-02 0.216767154524E-02 0.223537195755E-02
0.230518575110E-02 0.237717883329E-02 0.245141916276E-02 0.252797681294E-02 0.260692403765E-02
0.268833533852E-02 0.277228753467E-02 0.285885983447E-02 0.294813390958E-02 0.304019397094E-02
0.313512684756E-02 0.323302206731E-02 0.333397194044E-02 0.343807164552E-02 0.354541931811E-02
0.365611614200E-02 0.377026644333E-02 0.388797778758E-02 0.400936107948E-02 0.413453066590E-02
0.426360444206E-02 0.439670396072E-02 0.453395454487E-02 0.467548540375E-02 0.482142975239E-02
0.497192493481E-02 0.512711255086E-02 0.528713858700E-02 0.545215355089E-02 0.562231261015E-02
0.579777573527E-02 0.597870784672E-02 0.616527896665E-02 0.635766437489E-02 0.655604476990E-02
0.676060643429E-02 0.697154140542E-02 0.718904765102E-02 0.741332925006E-02 0.764459657897E-02
0.788306650339E-02 0.812896257563E-02 0.838251523781E-02 0.864396203124E-02 0.891354781178E-02
0.919152497151E-02 0.947815366701E-02 0.977370205421E-02 0.100784465302E-01 0.103926719819E-01
0.107166720421E-01 0.110507493531E-01 0.113952158372E-01 0.117503929761E-01 0.121166120974E-01
0.124942146696E-01 0.128835526058E-01 0.132849885758E-01 0.136988963267E-01 0.141256610131E-01
0.145656795368E-01 0.150193608951E-01 0.154871265395E-01 0.159694107445E-01 0.164666609863E-01
0.169793383318E-01 0.175079178389E-01 0.180528889670E-01 0.186147559995E-01 0.191940384769E-01
0.197912716418E-01 0.204070068966E-01 0.210418122722E-01 0.216962729098E-01 0.223709915551E-01
0.230665890657E-01 0.237837049314E-01 0.245229978077E-01 0.252851460634E-01 0.260708483418E-01
0.268808241360E-01 0.277158143787E-01 0.285765820459E-01 0.294639127764E-01 0.303786155052E-01
0.313215231129E-01 0.322934930901E-01 0.332954082164E-01 0.343281772570E-01 0.353927356733E-01
0.364900463502E-01 0.376211003396E-01 0.387869176192E-01 0.399885478684E-01 0.412270712593E-01
0.425035992665E-01 0.438192754875E-01 0.451752764868E-01 0.465728126490E-01 0.480131290551E-01
0.494975063637E-01 0.510272617206E-01 0.526037496734E-01 0.542283631063E-01 0.559025341896E-01
0.576277353405E-01 0.594054801961E-01 0.612373246050E-01 0.631248676312E-01 0.650697525521E-01
0.670736679094E-01 0.691383485053E-01 0.712655764789E-01 0.734571823289E-01 0.757150459909E-01
0.780410978707E-01 0.804373199360E-01 0.829057467582E-01 0.854484665921E-01 0.880676224407E-01
0.907654130862E-01 0.935440941668E-01 0.964059792156E-01 0.993534406698E-01 0.102388910916E+00
0.105514883229E+00 0.108733912823E+00 0.112048617698E+00 0.115461679656E+00 0.118975845096E+00
0.122593925921E+00 0.126318800236E+00 0.130153413230E+00 0.134100777712E+00 0.138163974850E+00
0.142346154683E+00 0.146650536527E+00 0.151080409452E+00 0.155639132627E+00 0.160330135323E+00
0.165156917123E+00 0.170123047900E+00 0.175232167565E+00 0.180487985756E+00 0.185894281437E+00
0.191454902021E+00 0.197173762826E+00 0.203054845825E+00 0.209102198465E+00 0.215319932166E+00
0.221712220537E+00 0.228283297465E+00 0.235037454673E+00 0.241979039227E+00 0.249112450514E+00
0.256442136998E+00 0.263972592385E+00 0.271708351825E+00 0.279653986935E+00 0.287814101360E+00
0.296193324533E+00 0.304796306584E+00 0.313627710758E+00 0.322692207130E+00 0.331994464016E+00
0.341539139991E+00 0.351330874403E+00 0.361374277475E+00 0.371673919653E+00 0.382234319480E+00
0.393059931809E+00 0.404155133537E+00 0.415524209705E+00 0.427171337395E+00 0.439100569784E+00
0.451315817376E+00 0.463820829574E+00 0.476619174200E+00 0.489714215357E+00 0.503109090678E+00
0.516806686480E+00 0.530809611196E+00 0.545120168129E+00 0.559740325255E+00 0.574671683966E+00
0.589915446086E+00 0.605472378290E+00 0.621342775296E+00 0.637526420157E+00 0.654022543319E+00
0.670829778555E+00 0.687946117289E+00 0.705368860153E+00 0.723094566336E+00 0.741119000235E+00
0.759437075969E+00 0.778042798638E+00 0.796929203636E+00 0.816088292970E+00 0.835510968560E+00
0.855186963442E+00 0.875104770396E+00 0.895251565733E+00 0.915613134465E+00 0.936173788144E+00
0.956916283932E+00 0.977821737871E+00 0.998869539391E+00 0.102003725958E+01 0.104130055961E+01
0.106263309773E+01 0.108400643066E+01 0.110538991914E+01 0.112675062646E+01 0.114805322047E+01
0.116925987066E+01 0.119033014998E+01 0.121122093124E+01 0.123188628907E+01 0.125227739974E+01
0.127234244432E+01 0.129202651415E+01 0.131127151808E+01 0.133001609671E+01 0.134819553807E+01
0.136574170088E+01 0.138258294566E+01 0.139864407108E+01 0.141384626207E+01 0.142810704760E+01
0.144134027076E+01 0.145345607108E+01 0.146436088503E+01 0.147395746070E+01 0.148214489478E+01
0.148881868737E+01 0.149387082350E+01 0.149718987981E+01 0.149866115989E+01 0.149816686218E+01
0.149558628224E+01 0.149079605449E+01 0.148367043500E+01 0.147408163206E+01 0.146190018542E+01
0.144699540142E+01 0.142923584870E+01 0.140848991784E+01 0.138462645170E+01 0.135751545337E+01
0.132702887546E+01 0.129304149987E+01 0.125543191107E+01 0.121408357465E+01 0.116888602410E+01
0.111973616312E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.118327813132E-08 0.125838244909E-08 0.133825374294E-08 0.142319457951E-08 0.151352672977E-08
0.160959238792E-08 0.171175546774E-08 0.182040298110E-08 0.193594650407E-08 0.205882373603E-08
0.218950015773E-08 0.232847079466E-08 0.247626209225E-08 0.263343391018E-08 0.280058164318E-08
0.297833847653E-08 0.316737778468E-08 0.336841568206E-08 0.358221373592E-08 0.380958185123E-08
0.405138133876E-08 0.430852817789E-08 0.458199648649E-08 0.487282221103E-08 0.518210705099E-08
0.551102263223E-08 0.586081494534E-08 0.623280906568E-08 0.662841417300E-08 0.704912888965E-08
0.749654695765E-08 0.797236327603E-08 0.847838032146E-08 0.901651497629E-08 0.958880579009E-08
0.101974207020E-07 0.108446652534E-07 0.115329913214E-07 0.122650064073E-07 0.130434835141E-07
0.138713716514E-07 0.147518070061E-07 0.156881248237E-07 0.166838720422E-07 0.177428207287E-07
0.188689823687E-07 0.200666230623E-07 0.213402796849E-07 0.226947770737E-07 0.241352463052E-07
0.256671441322E-07 0.272962736555E-07 0.290288063066E-07 0.308713052266E-07 0.328307501280E-07
0.349145637357E-07 0.371306399052E-07 0.394873735258E-07 0.419936923225E-07 0.446590906752E-07
0.474936655853E-07 0.505081549252E-07 0.537139781147E-07 0.571232793803E-07 0.607489737593E-07
0.646047960246E-07 0.687053527141E-07 0.730661774629E-07 0.777037898478E-07 0.826357579658E-07
0.878807649855E-07 0.934586799223E-07 0.993906329055E-07 0.105699095223E-06 0.112407964446E-06
0.119542654959E-06 0.127130194232E-06 0.135199325205E-06 0.143780615174E-06 0.152906571581E-06
0.162611765163E-06 0.172932960908E-06 0.183909257328E-06 0.195582234573E-06 0.207996111941E-06
0.221197915390E-06 0.235237655681E-06 0.250168517826E-06 0.266047062561E-06 0.282933440613E-06
0.300891620554E-06 0.319989631132E-06 0.340299818970E-06 0.361899122630E-06 0.384869364070E-06
0.409297558598E-06 0.435276244501E-06 0.462903833597E-06 0.492284984034E-06 0.523530996752E-06
0.556760237114E-06 0.592098583288E-06 0.629679903099E-06 0.669646561139E-06 0.712149958071E-06
0.757351104157E-06 0.805421229191E-06 0.856542431149E-06 0.910908365999E-06 0.968724981308E-06
0.103021129640E-05 0.109560023203E-05 0.116513949275E-05 0.123909250522E-05 0.131773941611E-05
0.140137815338E-05 0.149032555482E-05 0.158491856832E-05 0.168551552827E-05 0.179249751297E-05
0.190626978821E-05 0.202726334249E-05 0.215593651965E-05 0.229277675516E-05 0.243830242256E-05
0.259306479715E-05 0.275765014428E-05 0.293268194023E-05 0.311882323394E-05 0.331677915882E-05
0.352729960377E-05 0.375118205394E-05 0.398927461162E-05 0.424247920898E-05 0.451175502465E-05
0.479812211718E-05 0.510266528916E-05 0.542653819646E-05 0.577096771844E-05 0.613725860540E-05
0.652679842111E-05 0.694106279892E-05 0.738162103157E-05 0.785014201573E-05 0.834840057382E-05
0.887828417707E-05 0.944180009531E-05 0.100410830005E-04 0.106784030528E-04 0.113561745000E-04
0.120769648224E-04 0.128435044586E-04 0.136586971481E-04 0.145256309301E-04 0.154475898413E-04
0.164280663552E-04 0.174707746109E-04 0.185796644821E-04 0.197589365384E-04 0.210130579560E-04
0.223467794389E-04 0.237651532131E-04 0.252735521630E-04 0.268776901827E-04 0.285836438179E-04
0.303978752822E-04 0.323272569329E-04 0.343790973011E-04 0.365611687725E-04 0.388817370257E-04
0.413495923379E-04 0.439740828772E-04 0.467651501075E-04 0.497333664398E-04 0.528899752727E-04
0.562469335732E-04 0.598169571591E-04 0.636135688548E-04 0.676511497021E-04 0.719449934200E-04
0.765113643192E-04 0.813675588912E-04 0.865319713044E-04 0.920241630544E-04 0.978649370331E-04
0.104076416295E-03 0.110682127823E-03 0.117707091599E-03 0.125177915334E-03 0.133122895200E-03
0.141572122947E-03 0.150557599820E-03 0.160113357695E-03 0.170275587895E-03 0.181082778173E-03
0.192575858386E-03 0.204798355389E-03 0.217796557764E-03 0.231619690975E-03 0.246320103636E-03
0.261953465570E-03 0.278578978429E-03 0.296259599650E-03 0.315062280603E-03 0.335058219818E-03
0.356323132255E-03 0.378937535623E-03 0.402987054822E-03 0.428562745666E-03 0.455761439090E-03
0.484686107136E-03 0.515446252101E-03 0.548158320297E-03 0.582946141982E-03 0.619941399101E-03
0.659284122599E-03 0.701123221161E-03 0.745617043359E-03 0.792933975297E-03 0.843253076002E-03
0.896764752916E-03 0.953671480001E-03 0.101418856116E-02 0.107854494174E-02 0.114698407128E-02
0.121976482045E-02 0.129716245587E-02 0.137946967621E-02 0.146699771341E-02 0.156007750323E-02
0.165906092922E-02 0.176432214488E-02 0.187625897867E-02 0.199529442718E-02 0.212187824179E-02
0.225648861458E-02 0.239963396977E-02 0.255185486695E-02 0.271372602313E-02 0.288585846082E-02
0.306890178989E-02 0.326354663125E-02 0.347052719110E-02 0.369062399481E-02 0.392466679009E-02
0.417353762962E-02 0.443817414395E-02 0.471957301603E-02 0.501879366933E-02 0.533696218230E-02
0.567527544247E-02 0.603500555427E-02 0.641750451538E-02 0.682420917723E-02 0.725664650606E-02
0.771643916171E-02 0.820531141230E-02 0.872509540374E-02 0.927773780395E-02 0.986530684262E-02
0.104899997682E-01 0.111541507450E-01 0.118602392138E-01 0.126108987407E-01 0.134089263801E-01
0.142572925781E-01 0.151591516438E-01 0.161178528164E-01 0.171369519591E-01 0.182202239074E-01
0.193716755044E-01 0.205955593537E-01 0.218963883218E-01 0.232789508226E-01 0.247483269158E-01
0.263099052532E-01 0.279694009027E-01 0.297328740839E-01 0.316067498460E-01 0.335978387164E-01
0.357133583497E-01 0.379609562036E-01 0.403487332639E-01 0.428852688407E-01 0.455796464527E-01
0.484414808110E-01 0.514809459116E-01 0.547088042361E-01 0.581364370557E-01 0.617758758255E-01
0.656398346448E-01 0.697417437521E-01 0.740957840104E-01 0.787169223245E-01 0.836209479227E-01
0.888245094151E-01 0.943451525289E-01 0.100201358401E+00 0.106412582293E+00 0.112999292571E+00
0.119983009784E+00 0.127386345635E+00 0.135233041653E+00 0.143548007321E+00 0.152357357433E+00
0.161688448430E+00 0.171569913443E+00 0.182031695815E+00 0.193105080837E+00 0.204822725487E+00
0.217218685991E+00 0.230328443055E+00 0.244188924746E+00 0.258838527022E+00 0.274317132128E+00
0.290666125161E+00 0.307928409376E+00 0.326148421018E+00 0.345372144785E+00 0.365647131381E+00
0.387022519055E+00 0.409549061477E+00 0.433279164885E+00 0.458266938014E+00 0.484568259012E+00
0.512240864216E+00 0.541344464400E+00 0.571940894800E+00 0.604094305836E+00 0.637871401978E+00
0.673341736465E+00 0.710578069529E+00 0.749656797302E+00 0.790658457353E+00 0.833668314849E+00
0.878777030158E+00 0.926081404196E+00 0.975685191588E+00 0.102769996336E+01 0.108224599010E+01
0.113945310298E+01 0.119946147334E+01 0.126242223145E+01 0.132849782195E+01 0.139786196669E+01
0.147069907700E+01 0.154720292676E+01 0.162757436790E+01 0.171201784271E+01 0.180073642719E+01
0.189392513081E+01 0.199176218669E+01 0.209439843751E+01 0.220199046886E+01 0.231476530812E+01
0.243297201266E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.156129193110E-08 0.167471969820E-08 0.179374313658E-08 0.191874928226E-08 0.205014431376E-08
0.218835752479E-08 0.233383899029E-08 0.248706852523E-08 0.264855047021E-08 0.281882172533E-08
0.299844420032E-08 0.318801835329E-08 0.338817819307E-08 0.359959350817E-08 0.382297633410E-08
0.405908139977E-08 0.430870465052E-08 0.457269481425E-08 0.485195220172E-08 0.514742673695E-08
0.546012710894E-08 0.579112972789E-08 0.614156739323E-08 0.651265230789E-08 0.690566372839E-08
0.732196401425E-08 0.776299217947E-08 0.823028688741E-08 0.872546972858E-08 0.925028356912E-08
0.980654150301E-08 0.103962155119E-07 0.110213600048E-07 0.116841845903E-07 0.123870319376E-07
0.131323666810E-07 0.139228438409E-07 0.147612524651E-07 0.156505764128E-07 0.165939817838E-07
0.175948183015E-07 0.186566669596E-07 0.197833164151E-07 0.209788007610E-07 0.222474146697E-07
0.235936948046E-07 0.250224908914E-07 0.265389446593E-07 0.281485253022E-07 0.298570325914E-07
0.316706501238E-07 0.335959429357E-07 0.356398799915E-07 0.378098787849E-07 0.401138174555E-07
0.425600778971E-07 0.451575610818E-07 0.479157327820E-07 0.508446575767E-07 0.539550226940E-07
0.572582050135E-07 0.607662866454E-07 0.644921186936E-07 0.684493597679E-07 0.726525273084E-07
0.771170589717E-07 0.818593507297E-07 0.868968890434E-07 0.922481860298E-07 0.979329662648E-07
0.103972192543E-06 0.110388142873E-06 0.117204541670E-06 0.124446549927E-06 0.132140968020E-06
0.140316262851E-06 0.149002713907E-06 0.158232524253E-06 0.168039887055E-06 0.178461212952E-06
0.189535179929E-06 0.201302922335E-06 0.213808184301E-06 0.227097465336E-06 0.241220201736E-06
0.256228974055E-06 0.272179676165E-06 0.289131738503E-06 0.307148356643E-06 0.326296720431E-06
0.346648285410E-06 0.368279007957E-06 0.391269666362E-06 0.415706146819E-06 0.441679779253E-06
0.469287668582E-06 0.498633066359E-06 0.529825763445E-06 0.562982504910E-06 0.598227425721E-06
0.635692520777E-06 0.675518141408E-06 0.717853530627E-06 0.762857388480E-06 0.810698445133E-06
0.861556139184E-06 0.915621278975E-06 0.973096754285E-06 0.103419825977E-05 0.109915522188E-05
0.116821154660E-05 0.124162664411E-05 0.131967631281E-05 0.140265385638E-05 0.149087112126E-05
0.158465974213E-05 0.168437234718E-05 0.179038391549E-05 0.190309317628E-05 0.202292413440E-05
0.215032763217E-05 0.228578311155E-05 0.242980035774E-05 0.258292147382E-05 0.274572291404E-05
0.291881763557E-05 0.310285744938E-05 0.329853545929E-05 0.350658868643E-05 0.372780084523E-05
0.396300530717E-05 0.421308824295E-05 0.447899197448E-05 0.476171850601E-05 0.506233334431E-05
0.538196949575E-05 0.572183174711E-05 0.608320120898E-05 0.646744015127E-05 0.687599714616E-05
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End of Dataset