PAW_PBE Si_GW 04May2012
4.00000000000000
parameters from PSCTR are:
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si_GW 04May2012
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 412.952
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 2.000 core radius for aug-charge
Atomic configuration
7 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
4 3 2.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 95.2407820 23 1.900
1 -4.0811372 23 1.900
1 54.4233040 23 1.900
2 -8.1634956 23 1.900
2 81.6349560 23 1.900
3 27.2116520 23 1.900
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40
4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16
1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718
0.636 0.529 0.440 0.388 0.322 0.266 0.219 0.180
0.148 0.121 0.986E-01 0.804E-01 0.614E-01 0.504E-01 0.392E-01 0.328E-01
0.265E-01 0.220E-01 0.189E-01 0.166E-01 0.149E-01 0.135E-01 0.123E-01 0.109E-01
0.977E-02 0.840E-02 0.707E-02 0.605E-02 0.488E-02 0.387E-02 0.290E-02 0.229E-02
0.185E-02 0.152E-02 0.134E-02 0.125E-02 0.121E-02 0.117E-02 0.112E-02 0.102E-02
0.915E-03 0.776E-03 0.640E-03 0.524E-03 0.425E-03 0.369E-03 0.331E-03 0.310E-03
0.294E-03 0.273E-03 0.242E-03 0.210E-03 0.175E-03 0.146E-03 0.124E-03 0.113E-03
0.105E-03 0.973E-04 0.879E-04 0.755E-04 0.633E-04 0.539E-04 0.478E-04 0.438E-04
0.404E-04 0.362E-04 0.308E-04 0.264E-04 0.229E-04 0.209E-04 0.192E-04 0.170E-04
0.145E-04 0.126E-04 0.112E-04 0.103E-04
END of PSCTR-controll parameters
local part
98.2657514061040
0.15231831E+02 0.15235448E+02 0.15237049E+02 0.15239737E+02 0.15243542E+02
0.15248502E+02 0.15254662E+02 0.15262072E+02 0.15270787E+02 0.15280859E+02
0.15292344E+02 0.15305292E+02 0.15319754E+02 0.15335775E+02 0.15353399E+02
0.15372665E+02 0.15393611E+02 0.15416269E+02 0.15440664E+02 0.15466818E+02
0.15494745E+02 0.15524447E+02 0.15555919E+02 0.15589141E+02 0.15624079E+02
0.15660683E+02 0.15698889E+02 0.15738612E+02 0.15779753E+02 0.15822191E+02
0.15865791E+02 0.15910394E+02 0.15955828E+02 0.16001898E+02 0.16048393E+02
0.16095083E+02 0.16141718E+02 0.16188032E+02 0.16233742E+02 0.16278547E+02
0.16322132E+02 0.16364167E+02 0.16404308E+02 0.16442203E+02 0.16477487E+02
0.16509789E+02 0.16538732E+02 0.16563935E+02 0.16585013E+02 0.16601584E+02
0.16613265E+02 0.16619678E+02 0.16620450E+02 0.16615219E+02 0.16603632E+02
0.16585347E+02 0.16560039E+02 0.16527401E+02 0.16487144E+02 0.16439001E+02
0.16382728E+02 0.16318105E+02 0.16244940E+02 0.16163070E+02 0.16072360E+02
0.15972705E+02 0.15864035E+02 0.15746309E+02 0.15619523E+02 0.15483706E+02
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0.13436542E+02 0.13207061E+02 0.12971960E+02 0.12731703E+02 0.12486772E+02
0.12237668E+02 0.11984908E+02 0.11729022E+02 0.11470551E+02 0.11210044E+02
0.10948058E+02 0.10685149E+02 0.10421878E+02 0.10158801E+02 0.98964692E+01
0.96354288E+01 0.93762146E+01 0.91193498E+01 0.88653429E+01 0.86146857E+01
0.83678508E+01 0.81252901E+01 0.78874321E+01 0.76546809E+01 0.74274138E+01
0.72059806E+01 0.69907018E+01 0.67818676E+01 0.65797372E+01 0.63845377E+01
0.61964639E+01 0.60156776E+01 0.58423076E+01 0.56764496E+01 0.55181664E+01
0.53674881E+01 0.52244128E+01 0.50889071E+01 0.49609074E+01 0.48403205E+01
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0.29802355E+01 0.29399777E+01 0.28988241E+01 0.28568853E+01 0.28142787E+01
0.27711265E+01 0.27275550E+01 0.26836934E+01 0.26396721E+01 0.25956224E+01
0.25516747E+01 0.25079576E+01 0.24645973E+01 0.24217160E+01 0.23794313E+01
0.23378554E+01 0.22970945E+01 0.22572474E+01 0.22184060E+01 0.21806538E+01
0.21440660E+01 0.21087089E+01 0.20746396E+01 0.20419061E+01 0.20105466E+01
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0.92614810E+00 0.92178255E+00 0.91735247E+00 0.91284221E+00 0.90823797E+00
0.90352789E+00 0.89870208E+00 0.89375267E+00 0.88867384E+00 0.88346173E+00
0.87811450E+00 0.87263226E+00 0.86701698E+00 0.86127246E+00 0.85540422E+00
0.84941940E+00 0.84332664E+00 0.83713596E+00 0.83085858E+00 0.82450686E+00
0.81809403E+00 0.81163415E+00 0.80514183E+00 0.79863216E+00 0.79212051E+00
0.78562236E+00 0.77915316E+00 0.77272817E+00 0.76636231E+00 0.76007002E+00
0.75386511E+00 0.74776066E+00 0.74176886E+00 0.73590094E+00 0.73016705E+00
0.72457618E+00 0.71913612E+00 0.71385336E+00 0.70873309E+00 0.70377913E+00
0.69899397E+00 0.69437873E+00 0.68993316E+00 0.68565572E+00 0.68154355E+00
0.67759257E+00 0.67379748E+00 0.67015188E+00 0.66664836E+00 0.66327851E+00
0.66003310E+00 0.65690215E+00 0.65387504E+00 0.65094062E+00 0.64808734E+00
0.64530337E+00 0.64257667E+00 0.63989518E+00 0.63724689E+00 0.63461995E+00
0.63200280E+00 0.62938428E+00 0.62675371E+00 0.62410100E+00 0.62141674E+00
0.61869227E+00 0.61591978E+00 0.61309235E+00 0.61020400E+00 0.60724974E+00
0.60422559E+00 0.60112864E+00 0.59795701E+00 0.59470987E+00 0.59138744E+00
0.58799099E+00 0.58452275E+00 0.58098595E+00 0.57738473E+00 0.57372410E+00
0.57000986E+00 0.56624856E+00 0.56244740E+00 0.55861417E+00 0.55475713E+00
0.55088494E+00 0.54700659E+00 0.54313127E+00 0.53926828E+00 0.53542696E+00
0.53161659E+00 0.52784629E+00 0.52412493E+00 0.52046106E+00 0.51686280E+00
0.51333780E+00 0.50989312E+00 0.50653521E+00 0.50326981E+00 0.50010195E+00
0.49703584E+00 0.49407489E+00 0.49122166E+00 0.48847786E+00 0.48584431E+00
0.48332098E+00 0.48090694E+00 0.47860044E+00 0.47639888E+00 0.47429886E+00
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0.44943795E+00 0.44803575E+00 0.44660435E+00 0.44513721E+00 0.44362834E+00
0.44207234E+00 0.44046446E+00 0.43880060E+00 0.43707737E+00 0.43529212E+00
0.43344294E+00 0.43152865E+00 0.42954885E+00 0.42750389E+00 0.42539484E+00
0.42322351E+00 0.42099242E+00 0.41870473E+00 0.41636425E+00 0.41397537E+00
0.41154304E+00 0.40907267E+00 0.40657011E+00 0.40404158E+00 0.40149360E+00
0.39893291E+00 0.39636645E+00 0.39380125E+00 0.39124438E+00 0.38870288E+00
0.38618369E+00 0.38369359E+00 0.38123914E+00 0.37882660E+00 0.37646189E+00
0.37415055E+00 0.37189764E+00 0.36970774E+00 0.36758489E+00 0.36553259E+00
0.36355372E+00 0.36165054E+00 0.35982471E+00 0.35807723E+00 0.35640846E+00
0.35481812E+00 0.35330530E+00 0.35186846E+00 0.35050548E+00 0.34921364E+00
0.34798969E+00 0.34682987E+00 0.34572994E+00 0.34468525E+00 0.34369077E+00
0.34274115E+00 0.34183076E+00 0.34095378E+00 0.34010421E+00 0.33927595E+00
0.33846288E+00 0.33765887E+00 0.33685786E+00 0.33605393E+00 0.33524134E+00
0.33441458E+00 0.33356841E+00 0.33269794E+00 0.33179864E+00 0.33086641E+00
0.32989757E+00 0.32888893E+00 0.32783780E+00 0.32674199E+00 0.32559984E+00
0.32441025E+00 0.32317264E+00 0.32188698E+00 0.32055377E+00 0.31917404E+00
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0.30167473E+00 0.29997273E+00 0.29827229E+00 0.29657835E+00 0.29489581E+00
0.29322944E+00 0.29158389E+00 0.28996359E+00 0.28837277E+00 0.28681535E+00
0.28529496E+00 0.28381488E+00 0.28237804E+00 0.28098695E+00 0.27964372E+00
0.27835004E+00 0.27710714E+00 0.27591582E+00 0.27477644E+00 0.27368887E+00
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0.82779297E-01 0.82548094E-01 0.82321029E-01 0.82098607E-01 0.81881293E-01
0.81669503E-01 0.81463604E-01 0.81263904E-01 0.81070657E-01 0.80884055E-01
0.80704230E-01 0.80531254E-01 0.80365132E-01 0.80205813E-01 0.80053178E-01
0.79907054E-01 0.79767207E-01 0.79633345E-01 0.79505126E-01 0.79382156E-01
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0.76295894E-01 0.76126984E-01 0.75952980E-01 0.75774120E-01 0.75590697E-01
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.32308378E-04 0.36468400E-04 0.40311587E-04 0.43820984E-04 0.46982055E-04
0.49782722E-04 0.52213386E-04 0.54266933E-04 0.55938722E-04 0.57226560E-04
0.58130665E-04 0.58653612E-04 0.58800266E-04 0.58577705E-04 0.57995126E-04
0.57063749E-04 0.55796701E-04 0.54208896E-04 0.52316909E-04 0.50138835E-04
0.47694151E-04 0.45003561E-04 0.42088853E-04 0.38972735E-04 0.35678679E-04
0.32230765E-04 0.28653516E-04 0.24971741E-04 0.21210378E-04 0.17394339E-04
0.13548355E-04 0.96968343E-05 0.58637128E-05 0.20723229E-05 -0.16547389E-05
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0.72904962E-05 0.81920664E-05 0.90278847E-05 0.97939021E-05 0.10486566E-04
0.11102834E-04 0.11640182E-04 0.12096616E-04 0.12470668E-04 0.12761403E-04
0.12968411E-04 0.13091806E-04 0.13132209E-04 0.13090743E-04 0.12969015E-04
0.12769098E-04 0.12493509E-04 0.12145190E-04 0.11727481E-04 0.11244092E-04
0.10699075E-04 0.10096797E-04 0.94419004E-05 0.87392784E-05 0.79940356E-05
0.72114554E-05 0.63969647E-05 0.55560975E-05 0.46944604E-05 0.38176963E-05
0.29314499E-05 0.20413325E-05 0.11528891E-05 0.27156453E-06 -0.59732739E-06
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0.10762804E-05 0.16821888E-05 0.22685378E-05 0.28320152E-05 0.33694993E-05
0.38780753E-05 0.43550498E-05 0.47979641E-05 0.52046054E-05 0.55730172E-05
0.59015066E-05 0.61886514E-05 0.64333042E-05 0.66345959E-05 0.67919359E-05
0.69050127E-05 0.69737905E-05 0.69985061E-05 0.69796630E-05 0.69180246E-05
0.68146052E-05 0.66706606E-05 0.64876766E-05 0.62673564E-05 0.60116069E-05
0.57225244E-05 0.54023787E-05 0.50535967E-05 0.46787452E-05 0.42805131E-05
0.38616933E-05 0.34251641E-05 0.29738702E-05 0.25108037E-05 0.20389853E-05
0.15614453E-05 0.10812046E-05 0.60125711E-06 0.12455110E-06 -0.34602778E-06
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0.61184035E-06 0.95084000E-06 0.12793166E-05 0.15953953E-05 0.18973029E-05
0.21833778E-05 0.24520782E-05 0.27019900E-05 0.29318337E-05 0.31404706E-05
0.33269074E-05 0.34903007E-05 0.36299599E-05 0.37453492E-05 0.38360892E-05
0.39019567E-05 0.39428840E-05 0.39589575E-05 0.39504147E-05 0.39176408E-05
0.38611645E-05 0.37816527E-05 0.36799045E-05 0.35568447E-05 0.34135162E-05
0.32510724E-05 0.30707683E-05 0.28739514E-05 0.26620528E-05 0.24365766E-05
0.21990902E-05 0.19512136E-05 0.16946091E-05 0.14309702E-05 0.11620109E-05
0.88945539E-06 0.61502660E-06 0.34043632E-06 0.67374557E-07 -0.20250041E-06
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0.36026530E-06 0.56003251E-06 0.75383510E-06 0.94055738E-06 0.11191411E-05
0.12885914E-05 0.14479818E-05 0.15964592E-05 0.17332480E-05 0.18576542E-05
0.19690684E-05 0.20669684E-05 0.21509213E-05 0.22205854E-05 0.22757106E-05
0.23161393E-05 0.23418057E-05 0.23527357E-05 0.23490448E-05 0.23309370E-05
0.22987022E-05 0.22527131E-05 0.21934223E-05 0.21213582E-05 0.20371212E-05
0.19413788E-05 0.18348607E-05 0.17183540E-05 0.15926971E-05 0.14587742E-05
0.13175094E-05 0.11698606E-05 0.10168128E-05 0.85937240E-06 0.69856018E-06
0.53540521E-06 0.37093836E-06 0.20618598E-06 0.42163688E-07 -0.12012976E-06
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-0.15389385E-05 -0.16159889E-05 -0.16821715E-05 -0.17372099E-05 -0.17808992E-05
Kinetic energy density valence
0.36047623E+02 0.35930393E+02 0.35581407E+02 0.35008630E+02 0.34224911E+02
0.33247374E+02 0.32096648E+02 0.30795990E+02 0.29370369E+02 0.27845566E+02
0.26247341E+02 0.24600712E+02 0.22929346E+02 0.21255100E+02 0.19597681E+02
0.17974438E+02 0.16400261E+02 0.14887566E+02 0.13446363E+02 0.12084371E+02
0.10807174E+02 0.96184161E+01 0.85199938E+01 0.75122718E+01 0.65942902E+01
0.57639680E+01 0.50182978E+01 0.43535276E+01 0.37653283E+01 0.32489462E+01
0.27993393E+01 0.24112976E+01 0.20795478E+01 0.17988428E+01 0.15640370E+01
0.13701478E+01 0.12124053E+01 0.10862907E+01 0.98756393E+00 0.91228334E+00
0.85681694E+00 0.81784721E+00 0.79237009E+00 0.77768937E+00 0.77140712E+00
0.77141119E+00 0.77586029E+00 0.78316741E+00 0.79198216E+00 0.80117234E+00
0.80980532E+00 0.81712950E+00 0.82255607E+00 0.82564138E+00 0.82607006E+00
0.82363895E+00 0.81824209E+00 0.80985664E+00 0.79852991E+00 0.78436745E+00
0.76752219E+00 0.74818464E+00 0.72657403E+00 0.70293055E+00 0.67750832E+00
0.65056941E+00 0.62237854E+00 0.59319854E+00 0.56328658E+00 0.53289094E+00
0.50224844E+00 0.47158229E+00 0.44110053E+00 0.41099480E+00 0.38143955E+00
0.35259149E+00 0.32458946E+00 0.29755442E+00 0.27158977E+00 0.24678175E+00
0.22320008E+00 0.20089867E+00 0.17991649E+00 0.16027842E+00 0.14199629E+00
0.12506987E+00 0.10948790E+00 0.95229171E-01 0.82263562E-01 0.70553091E-01
0.60052936E-01 0.50712429E-01 0.42476016E-01 0.35284170E-01 0.29074266E-01
0.23781400E-01 0.19339157E-01 0.15680325E-01 0.12737554E-01 0.10443955E-01
0.87336443E-02 0.75422321E-02 0.68072523E-02 0.64685407E-02 0.64685591E-02
0.67526689E-02 0.72693547E-02 0.79704026E-02 0.88110337E-02 0.97499964E-02
0.10749620E-01 0.11775833E-01 0.12798147E-01 0.13789611E-01 0.14726741E-01
0.15589421E-01 0.16360786E-01 0.17027083E-01 0.17577522E-01 0.18004101E-01
0.18301438E-01 0.18466575E-01 0.18498793E-01 0.18399409E-01 0.18171578E-01
0.17820094E-01 0.17351191E-01 0.16772343E-01 0.16092079E-01 0.15319791E-01
0.14465556E-01 0.13539966E-01 0.12553965E-01 0.11518691E-01 0.10445339E-01
0.93450210E-02 0.82286501E-02 0.71068248E-02 0.59897314E-02 0.48870555E-02
0.38079046E-02 0.27607431E-02 0.17533373E-02 0.79271156E-03 -0.11488500E-03
-0.96400188E-03 -0.17500011E-02 -0.24690619E-02 -0.31181773E-02 -0.36951421E-02
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0.16968182E-02 0.19282699E-02 0.21294234E-02 0.22996361E-02 0.24385987E-02
0.25463234E-02 0.26231278E-02 0.26696191E-02 0.26866742E-02 0.26754195E-02
0.26372092E-02 0.25736015E-02 0.24863353E-02 0.23773053E-02 0.22485371E-02
0.21021621E-02 0.19403926E-02 0.17654972E-02 0.15797767E-02 0.13855404E-02
0.11850841E-02 0.98066860E-03 0.77449932E-03 0.56870774E-03 0.36533397E-03
0.16631104E-03 -0.26549249E-04 -0.21156867E-03 -0.38721324E-03 -0.55210211E-03
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0.27607340E-03 0.36545568E-03 0.44818162E-03 0.52365728E-03 0.59137949E-03
0.65093772E-03 0.70201482E-03 0.74438697E-03 0.77792268E-03 0.80258099E-03
0.81840887E-03 0.82553784E-03 0.82417994E-03 0.81462303E-03 0.79722560E-03
0.77241095E-03 0.74066110E-03 0.70251021E-03 0.65853780E-03 0.60936168E-03
0.55563086E-03 0.49801824E-03 0.43721344E-03 0.37391560E-03 0.30882638E-03
0.24264311E-03 0.17605222E-03 0.10972296E-03 0.44301510E-04 -0.19594572E-04
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0.17484242E-03 0.20476897E-03 0.23187748E-03 0.25597584E-03 0.27690638E-03
0.29454645E-03 0.30880871E-03 0.31964100E-03 0.32702600E-03 0.33098040E-03
0.33155390E-03 0.32882789E-03 0.32291379E-03 0.31395125E-03 0.30210604E-03
0.28756781E-03 0.27054762E-03 0.25127536E-03 0.22999706E-03 0.20697212E-03
0.18247041E-03 0.15676947E-03 0.13015155E-03 0.10290085E-03 0.75300678E-04
0.47630719E-04 0.20164453E-04 -0.68333513E-05 -0.33108987E-04 -0.58421985E-04
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0.30470042E-04 0.47693900E-04 0.64068256E-04 0.79451247E-04 0.93713810E-04
0.10674065E-03 0.11843104E-03 0.12869951E-03 0.13747630E-03 0.14470773E-03
0.15035634E-03 0.15440090E-03 0.15683631E-03 0.15767325E-03 0.15693774E-03
0.15467059E-03 0.15092666E-03 0.14577404E-03 0.13929311E-03 0.13157548E-03
0.12272288E-03 0.11284597E-03 0.10206305E-03 0.90498778E-04 0.78282810E-04
0.65548451E-04 0.52431280E-04 0.39067788E-04 0.25594038E-04 0.12144353E-04
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0.23672632E-05 0.21021449E-05 0.18192095E-05 0.15213026E-05 0.12113878E-05
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atomic pseudo charge-density
0.40000000E+01 0.39866078E+01 0.39467581E+01 0.38814136E+01 0.37921212E+01
0.36809307E+01 0.35502927E+01 0.34029444E+01 0.32417924E+01 0.30698006E+01
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0.19617156E+01 0.17849167E+01 0.16146254E+01 0.14518293E+01 0.12972765E+01
0.11514996E+01 0.10148402E+01 0.88747357E+00 0.76943299E+00 0.66063194E+00
0.56088491E+00 0.46992622E+00 0.38742676E+00 0.31300884E+00 0.24625913E+00
0.18673985E+00 0.13399838E+00 0.87575347E-01 0.47011495E-01 0.11853262E-01
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0.18497146E-03 0.17989534E-03 0.17300799E-03 0.16450459E-03 0.15458519E-03
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0.15574993E-04 0.12545497E-04 0.95058236E-05 0.64899057E-05 0.35299466E-05
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0.10210589E-04 0.10595316E-04 0.10848510E-04 0.10972319E-04 0.10970222E-04
0.10846936E-04 0.10608321E-04 0.10261272E-04 0.98136118E-05 0.92739642E-05
0.86516376E-05 0.79564962E-05 0.71988340E-05 0.63892475E-05 0.55385104E-05
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0.14905887E+01 0.23032376E+01 0.30821932E+01 0.38242038E+01 0.45261630E+01
0.51851389E+01 0.57984033E+01 0.63634610E+01 0.68780770E+01 0.73403036E+01
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0.89463798E+01 0.90160907E+01 0.90306297E+01 0.89914316E+01 0.89003339E+01
0.87595659E+01 0.85717350E+01 0.83398070E+01 0.80670821E+01 0.77571677E+01
0.74139462E+01 0.70415389E+01 0.66442671E+01 0.62266109E+01 0.57931638E+01
0.53485878E+01 0.48975657E+01 0.44447535E+01 0.39947339E+01 0.35519686E+01
0.31207546E+01 0.27051810E+01 0.23090888E+01 0.19360356E+01 0.15892618E+01
0.12716630E+01 0.98576697E+00 0.73371330E+00 0.51724214E+00 0.33768313E+00
0.19595832E+00 0.92579780E-01 0.27494729E-01 0.13458670E-02 0.00000000E+00
Reciprocal Space Part
0.20705222E+01 0.20350232E+01 0.19291258E+01 0.17546177E+01 0.15144404E+01
0.12126343E+01 0.85426202E+00 0.44531370E+00 -0.74054759E-02 -0.49640189E+00
-0.10136323E+01 -0.15506520E+01 -0.20987688E+01 -0.26492001E+01 -0.31932300E+01
-0.37223632E+01 -0.42284718E+01 -0.47039338E+01 -0.51417593E+01 -0.55357026E+01
-0.58803584E+01 -0.61712397E+01 -0.64048370E+01 -0.65786578E+01 -0.66912452E+01
-0.67421773E+01 -0.67320459E+01 -0.66624174E+01 -0.65357756E+01 -0.63554486E+01
-0.61255221E+01 -0.58507404E+01 -0.55363985E+01 -0.51882267E+01 -0.48122713E+01
-0.44147730E+01 -0.40020466E+01 -0.35803634E+01 -0.31558395E+01 -0.27343318E+01
-0.23213428E+01 -0.19219376E+01 -0.15406721E+01 -0.11815358E+01 -0.84790766E+00
-0.54252672E+00 -0.26747706E+00 -0.24186655E-01 0.18656042E+00 0.36459926E+00
0.51034818E+00 0.62476269E+00 0.70928114E+00 0.76576346E+00 0.79642482E+00
0.80376590E+00 0.79050154E+00 0.75948946E+00 0.71366057E+00 0.65595244E+00
0.58924722E+00 0.51631507E+00 0.43976422E+00 0.36199828E+00 0.28518129E+00
0.21121094E+00 0.14170001E+00 0.77965831E-01 0.21027551E-01 -0.28389247E-01
-0.69841311E-01 -0.10315053E+00 -0.12838167E+00 -0.14581604E+00 -0.15592186E+00
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0.47413144E-01 0.51189889E-01 0.52585727E-01 0.51803254E-01 0.49100394E-01
0.44776445E-01 0.39158046E-01 0.32585528E-01 0.25400025E-01 0.17931701E-01
Real Space Part
-0.35416097E+02 -0.35404018E+02 -0.35367747E+02 -0.35307181E+02 -0.35222153E+02
-0.35112432E+02 -0.34977725E+02 -0.34817686E+02 -0.34631917E+02 -0.34419977E+02
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-0.27076670E+02 -0.26354290E+02 -0.25601236E+02 -0.24818144E+02 -0.24005811E+02
-0.23165201E+02 -0.22297451E+02 -0.21403878E+02 -0.20485975E+02 -0.19545421E+02
-0.18584078E+02 -0.17603987E+02 -0.16607370E+02 -0.15596619E+02 -0.14574298E+02
-0.13543127E+02 -0.12505974E+02 -0.11465846E+02 -0.10425874E+02 -0.93892932E+01
-0.83594320E+01 -0.73396887E+01 -0.63335127E+01 -0.53443813E+01 -0.43757769E+01
-0.34311616E+01 -0.25139514E+01 -0.16274895E+01 -0.77501880E+00 0.40345904E-01
0.81564609E+00 0.15481072E+01 0.22351661E+01 0.28744976E+01 0.34640400E+01
0.40020191E+01 0.44869701E+01 0.49177581E+01 0.52935950E+01 0.56140546E+01
0.58790836E+01 0.60890100E+01 0.62445467E+01 0.63467928E+01 0.63972287E+01
0.63977091E+01 0.63504501E+01 0.62580130E+01 0.61232833E+01 0.59494458E+01
0.57399569E+01 0.54985113E+01 0.52290070E+01 0.49355082E+01 0.46222032E+01
0.42933635E+01 0.39533002E+01 0.36063198E+01 0.32566808E+01 0.29085498E+01
0.25659604E+01 0.22327728E+01 0.19126358E+01 0.16089534E+01 0.13248524E+01
0.10631561E+01 0.82636119E+00 0.61661839E+00 0.43572016E+00 0.28508932E+00
0.16577985E+00 0.78473596E-01 0.23347014E-01 0.11475219E-02 0.00000000E+00
Non local Part
1 2 1.03170241276447
2.61732387848485 -6.92592772064309 -6.92592772064309
20.7706341210973
Reciprocal Space Part
0.00000000E+00 0.89162340E+00 0.17669352E+01 0.26099348E+01 0.34052363E+01
0.41383606E+01 0.47960078E+01 0.53663046E+01 0.58390234E+01 0.62057663E+01
0.64601114E+01 0.65977196E+01 0.66163978E+01 0.65161194E+01 0.62990013E+01
0.59692386E+01 0.55329983E+01 0.49982757E+01 0.43747159E+01 0.36734054E+01
0.29066385E+01 0.20876633E+01 0.12304136E+01 0.34923218E+00 -0.54140837E+00
-0.14271817E+01 -0.22941743E+01 -0.31291379E+01 -0.39197225E+01 -0.46546847E+01
-0.53240693E+01 -0.59193595E+01 -0.64335935E+01 -0.68614474E+01 -0.71992813E+01
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0.53515425E+00 0.66397914E+00 0.75459651E+00 0.80981509E+00 0.83292265E+00
0.82757502E+00 0.79768433E+00 0.74730916E+00 0.68054914E+00 0.60144630E+00
0.51389514E+00 0.42156298E+00 0.32782208E+00 0.23569418E+00 0.14780820E+00
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-0.73305306E-01 -0.43327817E-01 -0.14910533E-01 0.11090777E-01 0.33987081E-01
0.53263251E-01 0.68579096E-01 0.79764710E-01 0.86810746E-01 0.89854309E-01
Real Space Part
0.00000000E+00 -0.20518480E+01 -0.40961725E+01 -0.61254772E+01 -0.81323203E+01
-0.10109341E+02 -0.12049288E+02 -0.13945043E+02 -0.15789649E+02 -0.17576339E+02
-0.19298556E+02 -0.20949980E+02 -0.22524556E+02 -0.24016514E+02 -0.25420392E+02
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-0.31732614E+02 -0.32397498E+02 -0.32944251E+02 -0.33371094E+02 -0.33676732E+02
-0.33860372E+02 -0.33921727E+02 -0.33861025E+02 -0.33679018E+02 -0.33376980E+02
-0.32956713E+02 -0.32420545E+02 -0.31771327E+02 -0.31012430E+02 -0.30147736E+02
-0.29181629E+02 -0.28118984E+02 -0.26965147E+02 -0.25725926E+02 -0.24407562E+02
-0.23016710E+02 -0.21560412E+02 -0.20046068E+02 -0.18481403E+02 -0.16874431E+02
-0.15233419E+02 -0.13566845E+02 -0.11883352E+02 -0.10191706E+02 -0.85007400E+01
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0.11837560E+02 0.12367002E+02 0.12788277E+02 0.13101551E+02 0.13307859E+02
0.13409109E+02 0.13408073E+02 0.13308372E+02 0.13114448E+02 0.12831534E+02
0.12465603E+02 0.12023322E+02 0.11511987E+02 0.10939458E+02 0.10314077E+02
0.96445929E+01 0.89400665E+01 0.82097821E+01 0.74631523E+01 0.67096175E+01
0.59585509E+01 0.52191583E+01 0.45003838E+01 0.38108172E+01 0.31586050E+01
0.25513692E+01 0.19961316E+01 0.14992439E+01 0.10663318E+01 0.70223982E+00
0.41100287E+00 0.19580707E+00 0.58657852E-01 0.26846446E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.11210135E+00 0.22052104E+00 0.32165682E+00 0.41206349E+00
0.48852712E+00 0.54813413E+00 0.58833376E+00 0.60699259E+00 0.60243994E+00
0.57350308E+00 0.51953174E+00 0.44041115E+00 0.33656373E+00 0.20893913E+00
0.58993159E-01 -0.11134389E+00 -0.29970882E+00 -0.50335593E+00 -0.71921506E+00
-0.94395591E+00 -0.11740572E+01 -0.14058792E+01 -0.16357374E+01 -0.18599769E+01
-0.20750448E+01 -0.22775590E+01 -0.24643734E+01 -0.26326357E+01 -0.27798400E+01
-0.29038691E+01 -0.30030297E+01 -0.30760773E+01 -0.31222315E+01 -0.31411811E+01
-0.31330800E+01 -0.30985332E+01 -0.30385739E+01 -0.29546326E+01 -0.28484989E+01
-0.27222769E+01 -0.25783356E+01 -0.24192552E+01 -0.22477715E+01 -0.20667181E+01
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-0.19326478E+00 -0.84862153E-01 0.87371551E-02 0.87527535E-01 0.15177306E+00
0.20198442E+00 0.23889189E+00 0.26341502E+00 0.27663009E+00 0.27973606E+00
0.27401998E+00 0.26082272E+00 0.24150562E+00 0.21741915E+00 0.18987380E+00
0.16011408E+00 0.12929593E+00 0.98467830E-01 0.68555928E-01 0.40353277E-01
0.14513104E-01 -0.84539158E-02 -0.28178634E-01 -0.44428909E-01 -0.57101973E-01
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0.18032911E-01 0.22639757E-01 0.25926452E-01 0.27902433E-01 0.28622043E-01
Real Space Part
0.00000000E+00 -0.83884983E+00 -0.16748981E+01 -0.25053530E+01 -0.33274420E+01
-0.41384215E+01 -0.49355866E+01 -0.57162802E+01 -0.64779026E+01 -0.72179209E+01
-0.79338778E+01 -0.86234006E+01 -0.92842101E+01 -0.99141289E+01 -0.10511090E+02
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0.21974457E+01 0.24712539E+01 0.27081344E+01 0.29078393E+01 0.30704204E+01
0.31962314E+01 0.32859265E+01 0.33404566E+01 0.33610619E+01 0.33492618E+01
0.33068417E+01 0.32358362E+01 0.31385095E+01 0.30173343E+01 0.28749657E+01
0.27142151E+01 0.25380210E+01 0.23494182E+01 0.21515061E+01 0.19474156E+01
0.17402768E+01 0.15331845E+01 0.13291669E+01 0.11311531E+01 0.94194304E+00
0.76417866E+00 0.60031775E+00 0.45260927E+00 0.32307305E+00 0.21348016E+00
0.12534142E+00 0.59893097E-01 0.17992503E-01 0.82643316E-03 0.00000000E+00
Non local Part
2 2 1.03170241276447
2.092421828335942E-002 3.26271037687113 3.26271037687113
-67.0668417817924
Reciprocal Space Part
0.00000000E+00 0.16652080E-01 0.66239484E-01 0.14767282E+00 0.25913653E+00
0.39816396E+00 0.56167172E+00 0.74603075E+00 0.94714498E+00 0.11605400E+01
0.13814593E+01 0.16049668E+01 0.18260518E+01 0.20397360E+01 0.22411786E+01
0.24257775E+01 0.25892651E+01 0.27277955E+01 0.28380228E+01 0.29171668E+01
0.29630665E+01 0.29742196E+01 0.29498077E+01 0.28897058E+01 0.27944781E+01
0.26653579E+01 0.25042142E+01 0.23135057E+01 0.20962220E+01 0.18558169E+01
0.15961246E+01 0.13212894E+01 0.10356641E+01 0.74372573E+00 0.44998266E+00
0.15888454E+00 -0.12526428E+00 -0.39838607E+00 -0.65670417E+00 -0.89680902E+00
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0.19036478E+00 0.21308843E+00 0.22576528E+00 0.22937927E+00 0.22502731E+00
0.21388358E+00 0.19717338E+00 0.17609900E+00 0.15187701E+00 0.12566547E+00
0.98533803E-01 0.71463238E-01 0.45320850E-01 0.20848203E-01 -0.13467381E-02
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Real Space Part
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0.39885456E+01 0.44081817E+01 0.47918400E+01 0.51368844E+01 0.54410352E+01
0.57023963E+01 0.59194784E+01 0.60912189E+01 0.62169966E+01 0.62966420E+01
0.63304431E+01 0.63191453E+01 0.62639459E+01 0.61664836E+01 0.60288222E+01
0.58534301E+01 0.56431526E+01 0.54011808E+01 0.51310166E+01 0.48364313E+01
0.45214233E+01 0.41901713E+01 0.38469848E+01 0.34962554E+01 0.31424035E+01
0.27898286E+01 0.24428576E+01 0.21056958E+01 0.17823797E+01 0.14767322E+01
0.11923216E+01 0.93242494E+00 0.69999455E+00 0.49763156E+00 0.32756131E+00
0.19162236E+00 0.91250432E-01 0.27308340E-01 0.13611526E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.18050507E-02 0.71454346E-02 0.15802250E-01 0.27407308E-01
0.41466283E-01 0.57364698E-01 0.74385951E-01 0.91730576E-01 0.10853782E+00
0.12390893E+00 0.13693169E+00 0.14670533E+00 0.15236553E+00 0.15310854E+00
0.14821402E+00 0.13706603E+00 0.11917145E+00 0.94175586E-01 0.61874475E-01
0.22223555E-01 -0.24657454E-01 -0.78483611E-01 -0.13880777E+00 -0.20502749E+00
-0.27639561E+00 -0.35203434E+00 -0.43095240E+00 -0.51206481E+00 -0.59421499E+00
-0.67619841E+00 -0.75678741E+00 -0.83475648E+00 -0.90890753E+00 -0.97809437E+00
-0.10412461E+01 -0.10973886E+01 -0.11456637E+01 -0.11853462E+01 -0.12158570E+01
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-0.94049605E+00 -0.87272143E+00 -0.80162024E+00 -0.72826605E+00 -0.65372726E+00
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0.91276791E-01 0.95877016E-01 0.96669235E-01 0.94159919E-01 0.88874515E-01
0.81344434E-01 0.72094740E-01 0.61634307E-01 0.50437855E-01 0.38953985E-01
0.27579126E-01 0.16663224E-01 0.65022481E-02 -0.26638191E-02 -0.10651791E-01
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-0.17257791E-01 -0.13228818E-01 -0.91229316E-02 -0.50919560E-02 -0.12708993E-02
Real Space Part
0.00000000E+00 -0.11703312E-01 -0.46724912E-01 -0.10480044E+00 -0.18549151E+00
-0.28818896E+00 -0.41211742E+00 -0.55634111E+00 -0.71977082E+00 -0.90117202E+00
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0.22793061E+00 0.43204910E+00 0.61844306E+00 0.78626794E+00 0.93486239E+00
0.10637555E+01 0.11726724E+01 0.12615376E+01 0.13304764E+01 0.13798145E+01
0.14100751E+01 0.14219734E+01 0.14164092E+01 0.13944581E+01 0.13573584E+01
0.13064982E+01 0.12433991E+01 0.11696982E+01 0.10871293E+01 0.99750156E+00
0.90267831E+00 0.80455329E+00 0.70502814E+00 0.60598808E+00 0.50927864E+00
0.41668222E+00 0.32989560E+00 0.25050815E+00 0.17998193E+00 0.11963229E+00
0.70613253E-01 0.33901127E-01 0.10220045E-01 0.51310346E-03 0.00000000E+00
PAW radial sets
351 1.12429922437300
(5E20.12)
augmentation charges (non sperical)
-0.118612820846E+00 0.459537521879E-01 -0.532145145677E-01 0.191019632191E+00 -0.654404320109E-01
0.342255504003E+00 0.459537521879E-01 0.147022441821E+00 -0.291989271167E-02 -0.754124419700E-02
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0.633929356050E-01 -0.343254811752E-01 0.185072178310E+00 0.191019632191E+00 -0.754124419700E-02
0.633929356050E-01 -0.222019260122E+00 0.732204995888E-01 -0.513113125593E+00 -0.654404320109E-01
-0.111067480423E-01 -0.343254811752E-01 0.732204995888E-01 0.478790778425E-02 0.437191312404E-01
0.342255504003E+00 -0.222104061943E+00 0.185072178310E+00 -0.513113125593E+00 0.437191312404E-01
-0.281079896342E+00
uccopancies in atom
0.200000000126E+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 0.666666666725E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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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0.258353839407E+01
aepotential
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0.302062295449E+03 0.298703628441E+03 0.295382089553E+03 0.292094617339E+03 0.288838210924E+03
0.285609953706E+03 0.282406992055E+03 0.279226539011E+03 0.276065872793E+03 0.272922335573E+03
0.269793333767E+03 0.266676330842E+03 0.263568854523E+03 0.260468489052E+03 0.257372879390E+03
0.254279728365E+03 0.251186797208E+03 0.248091904189E+03 0.244992927639E+03 0.241887803046E+03
0.238774525890E+03 0.235651151391E+03 0.232515795269E+03 0.229366634953E+03 0.226201911878E+03
0.223019931023E+03 0.219819064235E+03 0.216597751968E+03 0.213354504619E+03 0.210087905554E+03
0.206796613908E+03 0.203479367115E+03 0.200134983612E+03 0.196762368407E+03 0.193360512431E+03
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0.153825699381E+03 0.150033741014E+03 0.146210079531E+03 0.142355635109E+03 0.138471546552E+03
0.134559193387E+03 0.130620212758E+03 0.126656523432E+03 0.122670350364E+03 0.118664249198E+03
0.114641136187E+03 0.110604315647E+03 0.106557510195E+03 0.102504887579E+03 0.984510861586E+02
0.944012334594E+02 0.903609556556E+02 0.863363723490E+02 0.823340717047E+02 0.783610579143E+02
0.744246632473E+02 0.705324161536E+02 0.666918555247E+02 0.629102855566E+02 0.591944668984E+02
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0.533805398483E+01 0.477041521406E+01 0.412860175989E+01 0.341481160144E+01 0.263171154462E+01
0.178246366852E+01 0.870634945016E+00 -0.999434539897E-01 -0.112531891019E+01 -0.220152931372E+01
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-0.233748284395E+02 -0.247341310920E+02 -0.260597522006E+02 -0.273417019019E+02 -0.285696929723E+02
-0.297338408320E+02 -0.308256300284E+02 -0.318391142115E+02 -0.327722933904E+02 -0.336286096479E+02
-0.344184452544E+02 -0.351602593842E+02 -0.358801410828E+02 -0.366068307509E+02 -0.373574862368E+02
-0.381118848747E+02 -0.387867273431E+02 -0.392441856833E+02 -0.393634905188E+02 -0.391349286897E+02
-0.386756216539E+02 -0.381417407402E+02 -0.376357898026E+02 -0.371876082991E+02 -0.367857307451E+02
-0.364089019157E+02 -0.360404071320E+02 -0.356705439697E+02 -0.352947735573E+02 -0.349113814155E+02
-0.345198086410E+02 -0.341197548186E+02 -0.337108273120E+02 -0.332925065240E+02 -0.328642398543E+02
-0.324255724032E+02 -0.319762376289E+02 -0.315162195184E+02 -0.310457662945E+02 -0.305653879710E+02
-0.300757973225E+02 -0.295778863889E+02 -0.290726445162E+02 -0.285610991794E+02 -0.280442533626E+02
-0.275230189685E+02 -0.269981680809E+02 -0.264702980377E+02 -0.259398216889E+02 -0.254069826484E+02
-0.248718994020E+02 -0.243346314050E+02 -0.237952586377E+02 -0.232539624578E+02 -0.227110955475E+02
-0.221672311000E+02 -0.216231877443E+02 -0.210800244616E+02 -0.205390174880E+02 -0.200016158565E+02
-0.194693867472E+02
core charge-density
0.566100374265E-04 0.603274760050E-04 0.642889012174E-04 0.685103135435E-04 0.730087614772E-04
0.778024100454E-04 0.829106137924E-04 0.883539945174E-04 0.941545240875E-04 0.100335612631E-03
0.106922202484E-03 0.113940868247E-03 0.121419923361E-03 0.129389533598E-03 0.137881837961E-03
0.146931077412E-03 0.156573731993E-03 0.166848666829E-03 0.177797287635E-03 0.189463706301E-03
0.201894917223E-03 0.215140985074E-03 0.229255244743E-03 0.244294514228E-03 0.260319321319E-03
0.277394144954E-03 0.295587672186E-03 0.314973071769E-03 0.335628285428E-03 0.357636337935E-03
0.381085667207E-03 0.406070475696E-03 0.432691104443E-03 0.461054431216E-03 0.491274294305E-03
0.523471943568E-03 0.557776520487E-03 0.594325569069E-03 0.633265579543E-03 0.674752566940E-03
0.718952686757E-03 0.766042890051E-03 0.816211620454E-03 0.869659555741E-03 0.926600396773E-03
0.987261706771E-03 0.105188580410E-02 0.112073071187E-02 0.119407116802E-02 0.127219969946E-02
0.135542776451E-02 0.144408696765E-02 0.153853035124E-02 0.163913376892E-02 0.174629734564E-02
0.186044702992E-02 0.198203624364E-02 0.211154763578E-02 0.224949494609E-02 0.239642498561E-02
0.255291974119E-02 0.271959861140E-02 0.289712078185E-02 0.308618774843E-02 0.328754599720E-02
0.350198985056E-02 0.373036448936E-02 0.397356916172E-02 0.423256058948E-02 0.450835658398E-02
0.480203988358E-02 0.511476222587E-02 0.544774866830E-02 0.580230217170E-02 0.617980846181E-02
0.658174118501E-02 0.700966737481E-02 0.746525324744E-02 0.795027034392E-02 0.846660203993E-02
0.901625044232E-02 0.960134369489E-02 0.102241437155E-01 0.108870543882E-01 0.115926302360E-01
0.123435855979E-01 0.131428043406E-01 0.139933501295E-01 0.148984772918E-01 0.158616422998E-01
0.168865159075E-01 0.179769959744E-01 0.191372210092E-01 0.203715844707E-01 0.216847498621E-01
0.230816666581E-01 0.245675871020E-01 0.261480839165E-01 0.278290689677E-01 0.296168129260E-01
0.315179659689E-01 0.335395795683E-01 0.356891294101E-01 0.379745394917E-01 0.404042074436E-01
0.429870311232E-01 0.457324365282E-01 0.486504070752E-01 0.517515142932E-01 0.550469499744E-01
0.585485598305E-01 0.622688786963E-01 0.662211673214E-01 0.704194507928E-01 0.748785586165E-01
0.796141665028E-01 0.846428398666E-01 0.899820790840E-01 0.956503665030E-01 0.101667215235E+00
0.108053219715E+00 0.114830108026E+00 0.122020795979E+00 0.129649442900E+00 0.137741509094E+00
0.146323814921E+00 0.155424601409E+00 0.165073592304E+00 0.175302057448E+00 0.186142877339E+00
0.197630608708E+00 0.209801550921E+00 0.222693812974E+00 0.236347380830E+00 0.250804184790E+00
0.266108166566E+00 0.282305345665E+00 0.299443884664E+00 0.317574152876E+00 0.336748787879E+00
0.357022754291E+00 0.378453399145E+00 0.401100503101E+00 0.425026326698E+00 0.450295650758E+00
0.476975809944E+00 0.505136718428E+00 0.534850886500E+00 0.566193426857E+00 0.599242049223E+00
0.634077041799E+00 0.670781238026E+00 0.709439966886E+00 0.750140985021E+00 0.792974388657E+00
0.838032503363E+00 0.885409749435E+00 0.935202480648E+00 0.987508793970E+00 0.104242830777E+01
0.110006190590E+01 0.116051144494E+01 0.122387942196E+01 0.129026859982E+01 0.135978158724E+01
0.143252037081E+01 0.150858579594E+01 0.158807699407E+01 0.167109075328E+01 0.175772082975E+01
0.184805719765E+01 0.194218523516E+01 0.204018484476E+01 0.214212950620E+01 0.224808526101E+01
0.235810962800E+01 0.247225044957E+01 0.259054466982E+01 0.271301704568E+01 0.283967879371E+01
0.297052617594E+01 0.310553902954E+01 0.324467924609E+01 0.338788920804E+01 0.353509019124E+01
0.368618074414E+01 0.384103505627E+01 0.399950133041E+01 0.416140017491E+01 0.432652303505E+01
0.449463068413E+01 0.466545179786E+01 0.483868163758E+01 0.501398087022E+01 0.519097455562E+01
0.536925133351E+01 0.554836284498E+01 0.572782342503E+01 0.590711010435E+01 0.608566295977E+01
0.626288585411E+01 0.643814760540E+01 0.661078362669E+01 0.678009807535E+01 0.694536654969E+01
0.710583936786E+01 0.726074545993E+01 0.740929690009E+01 0.755069409832E+01 0.768413166538E+01
0.780880495476E+01 0.792391727588E+01 0.802868776128E+01 0.812235985751E+01 0.820421039513E+01
0.827355917832E+01 0.832977901686E+01 0.837230610722E+01 0.840065064996E+01 0.841440757281E+01
0.841326721036E+01 0.839702577243E+01 0.836559541696E+01 0.831901372675E+01 0.825745237647E+01
0.818122476507E+01 0.809079238161E+01 0.798676966920E+01 0.786992715349E+01 0.774119260931E+01
0.760165005221E+01 0.745253636195E+01 0.729523537156E+01 0.713126929060E+01 0.696228737231E+01
0.679005178310E+01 0.661642068898E+01 0.644332863316E+01 0.627276434611E+01 0.610674619596E+01
0.594729555732E+01 0.579640843801E+01 0.565602578151E+01 0.552800288393E+01 0.541407841114E+01
0.531584354954E+01 0.523471178900E+01 0.517188985122E+01 0.512835026955E+01 0.510480613841E+01
0.510168859154E+01 0.511912763482E+01 0.515693703916E+01 0.521460406025E+01 0.529128476119E+01
0.538580562340E+01 0.549667190070E+01 0.562208281072E+01 0.575995323988E+01 0.590794134749E+01
0.606348132200E+01 0.622382063906E+01 0.638606123764E+01 0.654720408904E+01 0.670419656005E+01
0.685398184891E+01 0.699354961974E+01 0.711998685799E+01 0.723052789093E+01 0.732260249440E+01
0.739388103705E+01 0.744231565812E+01 0.746617657715E+01 0.746408273225E+01 0.743502607760E+01
0.737838899910E+01 0.729395447687E+01 0.718190875023E+01 0.704283644351E+01 0.687770821669E+01
0.668786122544E+01 0.647497277788E+01 0.624102774477E+01 0.598828041427E+01 0.571921157271E+01
0.543648174132E+01 0.514288153384E+01 0.484128018880E+01 0.453457339279E+01 0.422563149039E+01
0.391724924145E+01 0.361209823867E+01 0.331268309311E+01 0.302130245087E+01 0.274001581678E+01
0.247061707424E+01 0.221461540869E+01 0.197322412828E+01 0.174735759203E+01 0.153763606526E+01
0.134439807509E+01 0.116771931398E+01 0.100743688269E+01 0.863177180335E+00 0.734385201144E+00
0.620352489345E+00 0.520241312486E+00 0.433105012912E+00 0.357908954422E+00 0.293558972254E+00
0.238939333696E+00 0.192952603036E+00 0.154550561785E+00 0.122752025715E+00 0.966509462362E-01
0.754197394498E-01 0.583105717557E-01 0.446553158690E-01 0.338641492744E-01 0.254227506644E-01
0.188882125227E-01 0.138839146500E-01 0.100936597063E-01 0.725537559083E-02 0.515466345763E-02
0.361842956076E-02 0.250879286422E-02 0.171741322399E-02 0.116033973397E-02 0.773437477465E-03
0.508414825183E-03 0.329443567213E-03 0.210340995658E-03 0.132266614196E-03 0.818759288678E-04
0.498690387791E-04 0.298714470091E-04 0.175875932075E-04 0.101729852046E-04 0.577752385096E-05
0.321986988838E-05 0.175987697835E-05 0.942778985384E-06 0.494707988108E-06 0.254108075854E-06
0.127681587901E-06 0.627159723215E-07 0.300924352348E-07 0.140943066982E-07 0.643877476941E-08
0.286674544007E-08
kinetic energy-density
0.667205138022E+01 0.673703397484E+01 0.680438472987E+01 0.687427742870E+01 0.694681643023E+01
0.702207983734E+01 0.710020302231E+01 0.718127588569E+01 0.726541921933E+01 0.735275680346E+01
0.744343373461E+01 0.753757221675E+01 0.763532935317E+01 0.773685315354E+01 0.784231787450E+01
0.795188384764E+01 0.806574154592E+01 0.818408382980E+01 0.830710993682E+01 0.843503385533E+01
0.856808141310E+01 0.870648745066E+01 0.885050350544E+01 0.900039084757E+01 0.915642502550E+01
0.931889805963E+01 0.948811467245E+01 0.966439748750E+01 0.984808517837E+01 0.100395346797E+02
0.102391215759E+02 0.104472414656E+02 0.106643108961E+02 0.108907686458E+02 0.111270769601E+02
0.113737228905E+02 0.116312197849E+02 0.119001089751E+02 0.121809602938E+02 0.124743763650E+02
0.127809908127E+02 0.131014743660E+02 0.134365326867E+02 0.137869118968E+02 0.141533986180E+02
0.145368249125E+02 0.149380667078E+02 0.153580549098E+02 0.157977653189E+02 0.162582355201E+02
0.167405588426E+02 0.172458900826E+02 0.177754534504E+02 0.183305406114E+02 0.189125187435E+02
0.195228333999E+02 0.201630131206E+02 0.208346763413E+02 0.215395342322E+02 0.222793984858E+02
0.230561858843E+02 0.238719244525E+02 0.247287629236E+02 0.256289750103E+02 0.265749667491E+02
0.275692876368E+02 0.286146367811E+02 0.297138717390E+02 0.308700207102E+02 0.320862894129E+02
0.333660738704E+02 0.347129719935E+02 0.361307950975E+02 0.376235786186E+02 0.391956005541E+02
0.408514027071E+02 0.425957681298E+02 0.444337985941E+02 0.463708776644E+02 0.484127278789E+02
0.505653901181E+02 0.528352843251E+02 0.552292038275E+02 0.577543556210E+02 0.604183629704E+02
0.632293146110E+02 0.661957808011E+02 0.693268336003E+02 0.726320950483E+02 0.761217566624E+02
0.798066085856E+02 0.836980932833E+02 0.878083247326E+02 0.921501374578E+02 0.967371245581E+02
0.101583685414E+03 0.106705065844E+03 0.112117414922E+03 0.117837828932E+03 0.123884409791E+03
0.130276320659E+03 0.137033846734E+03 0.144178456760E+03 0.151732871404E+03 0.159721131017E+03
0.168168668235E+03 0.177102387318E+03 0.186550741213E+03 0.196543819688E+03 0.207113431568E+03
0.218293199017E+03 0.230118673998E+03 0.242627382401E+03 0.255859013889E+03 0.269855438803E+03
0.284660907063E+03 0.300322105264E+03 0.316888316680E+03 0.334411527089E+03 0.352946570672E+03
0.372551271878E+03 0.393286573177E+03 0.415216692942E+03 0.438409278036E+03 0.462935552383E+03
0.488870491073E+03 0.516292974997E+03 0.545285955346E+03 0.575936642825E+03 0.608336668749E+03
0.642582268096E+03 0.678774459202E+03 0.717019229802E+03 0.757427707489E+03 0.800116358257E+03
0.845207156738E+03 0.892827765932E+03 0.943111723361E+03 0.996198594963E+03 0.105223416251E+04
0.111137055964E+04 0.117376643317E+04 0.123958707840E+04 0.130900455649E+04 0.138219780192E+04
0.145935271237E+04 0.154066221342E+04 0.162632629423E+04 0.171655201838E+04 0.181155351839E+04
0.191155190832E+04 0.201677520821E+04 0.212745820969E+04 0.224384223326E+04 0.236617493889E+04
0.249470997744E+04 0.262970661420E+04 0.277142929237E+04 0.292014708525E+04 0.307613308347E+04
0.323966368311E+04 0.341101777169E+04 0.359047578576E+04 0.377831870576E+04 0.397482686276E+04
0.418027863935E+04 0.439494906380E+04 0.461910818347E+04 0.485301935740E+04 0.509693733851E+04
0.535110619719E+04 0.561575708813E+04 0.589110582048E+04 0.617735023106E+04 0.647466741493E+04
0.678321070866E+04 0.710310653610E+04 0.743445102951E+04 0.777730650205E+04 0.813169770060E+04
0.849760794097E+04 0.887497506316E+04 0.926368722495E+04 0.966357863770E+04 0.100744251492E+05
0.104959397892E+05 0.109277682763E+05 0.113694845349E+05 0.118205862327E+05 0.122804904684E+05
0.127485295384E+05 0.132239469878E+05 0.137058938737E+05 0.141934254284E+05 0.146854981089E+05
0.151809671717E+05 0.156785848374E+05 0.161769991658E+05 0.166747535993E+05 0.171702876012E+05
0.176619379621E+05 0.181479415076E+05 0.186264386451E+05 0.190954784794E+05 0.195530249737E+05
0.199969647420E+05 0.204251162680E+05 0.208352405923E+05 0.212250537069E+05 0.215922404354E+05
0.219344699619E+05 0.222494129939E+05 0.225347602773E+05 0.227882427981E+05 0.230076530933E+05
0.231908677885E+05 0.233358713585E+05 0.234407802162E+05 0.235038678446E+05 0.235235897191E+05
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0.317114168564E-06
mkinetic energy-density pseudized
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0.317114168564E-06
local pseudopotential core
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pspotential valence only
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core charge-density (pseudized)
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0.571329473917E-07 0.609090008416E-07 0.649346227093E-07 0.692263075685E-07 0.738016401586E-07
0.786793674364E-07 0.838794753896E-07 0.894232709276E-07 0.953334691839E-07 0.101634286589E-06
0.108351540097E-06 0.115512752962E-06 0.123147267518E-06 0.131286365404E-06 0.139963395735E-06
0.149213911748E-06 0.159075816479E-06 0.169589518065E-06 0.180798095312E-06 0.192747474205E-06
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0.321986988838E-05 0.175987697835E-05 0.942778985384E-06 0.494707988108E-06 0.254108075854E-06
0.127681587901E-06 0.627159723215E-07 0.300924352348E-07 0.140943066982E-07 0.643877476941E-08
0.286674544007E-08
pseudo wavefunction
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0.675185751354E-04 0.697141107578E-04 0.719810397211E-04 0.743216835588E-04 0.767384392945E-04
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0.162160441228E+00
ae wavefunction
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pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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0.348605973189E+00
ae wavefunction
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0.348605973189E+00
pseudo wavefunction
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ae wavefunction
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0.000000000000E+00
pseudo wavefunction
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ae wavefunction
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0.000000000000E+00
pseudo wavefunction
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0.000000000000E+00
ae wavefunction
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0.000000000000E+00
End of Dataset
PAW_PBE O_GW 28Sep2005
6.00000000000000
parameters from PSCTR are:
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O_GW 28Sep2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 414.635; ENMIN = 310.976 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615316 23 1.200
0 81.6349560 23 1.200
1 -9.0304908 23 1.520
1 81.6349560 23 1.520
2 -9.5240782 7 1.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
163. 160. 159. 156. 154. 151. 148. 146.
142. 139. 137. 134. 130. 126. 123. 119.
115. 111. 108. 102. 98.8 95.2 90.0 86.6
83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4
49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4
23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47
7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37
1.03 0.721 0.493 0.329 0.215 0.138 0.882E-01 0.534E-01
0.367E-01 0.267E-01 0.223E-01 0.205E-01 0.193E-01 0.181E-01 0.162E-01 0.138E-01
0.112E-01 0.878E-02 0.646E-02 0.490E-02 0.370E-02 0.300E-02 0.259E-02 0.238E-02
0.219E-02 0.196E-02 0.167E-02 0.132E-02 0.100E-02 0.764E-03 0.617E-03 0.544E-03
0.522E-03 0.507E-03 0.467E-03 0.403E-03 0.312E-03 0.236E-03 0.181E-03 0.157E-03
0.152E-03 0.150E-03 0.139E-03 0.118E-03
END of PSCTR-controll parameters
local part
122.832189257630
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0.23125256E+02 0.23112684E+02 0.23097827E+02 0.23080681E+02 0.23061240E+02
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0.22895780E+02 0.22859898E+02 0.22821580E+02 0.22780795E+02 0.22737511E+02
0.22691692E+02 0.22643300E+02 0.22592295E+02 0.22538632E+02 0.22482262E+02
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0.21666213E+02 0.21572341E+02 0.21474839E+02 0.21373621E+02 0.21268598E+02
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0.10609017E+02 0.10350966E+02 0.10095354E+02 0.98424728E+01 0.95926073E+01
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0.21826279E+00 0.21734679E+00 0.21643251E+00 0.21552151E+00 0.21461531E+00
0.21371541E+00 0.21282327E+00 0.21194030E+00 0.21106783E+00 0.21020711E+00
0.20935931E+00 0.20852550E+00 0.20770662E+00 0.20690351E+00 0.20611687E+00
0.20534730E+00 0.20459524E+00 0.20386099E+00 0.20314472E+00 0.20244646E+00
0.20176612E+00 0.20110343E+00 0.20045803E+00 0.19982942E+00 0.19921696E+00
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0.12331417E+00 0.12293199E+00 0.12254866E+00 0.12216477E+00 0.12178097E+00
0.12139790E+00 0.12101618E+00 0.12063645E+00 0.12025934E+00 0.11988544E+00
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0.11773986E+00 0.11740281E+00 0.11707256E+00 0.11674936E+00 0.11643338E+00
0.11612473E+00 0.11582347E+00 0.11552960E+00 0.11524307E+00 0.11496374E+00
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0.11342555E+00 0.11318884E+00 0.11295656E+00 0.11272817E+00 0.11250313E+00
0.11228088E+00 0.11206084E+00 0.11184242E+00 0.11162504E+00 0.11140810E+00
0.11119104E+00 0.11097329E+00 0.11075431E+00 0.11053358E+00 0.11031063E+00
0.11008498E+00 0.10985624E+00 0.10962402E+00 0.10938800E+00 0.10914788E+00
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0.10319992E+00 0.10289777E+00 0.10259743E+00 0.10229941E+00 0.10200418E+00
0.10171222E+00 0.10142398E+00 0.10113986E+00 0.10086024E+00 0.10058546E+00
0.10031584E+00 0.10005162E+00 0.99793037E-01 0.99540247E-01 0.99293378E-01
0.99052504E-01 0.98817650E-01 0.98588792E-01 0.98365856E-01 0.98148722E-01
0.97937222E-01 0.97731144E-01 0.97530233E-01 0.97334197E-01 0.97142705E-01
0.96955392E-01 0.96771866E-01 0.96591708E-01 0.96414475E-01 0.96239709E-01
0.96066936E-01 0.95895674E-01 0.95725439E-01 0.95555742E-01 0.95386104E-01
0.95216053E-01 0.95045130E-01 0.94872896E-01 0.94698932E-01 0.94522847E-01
0.94344277E-01 0.94162893E-01 0.93978398E-01 0.93790535E-01 0.93599086E-01
0.93403875E-01 0.93204769E-01 0.93001679E-01 0.92794561E-01 0.92583416E-01
0.92368291E-01 0.92149276E-01 0.91926502E-01 0.91700145E-01 0.91470417E-01
0.91237570E-01 0.91001887E-01 0.90763686E-01 0.90523310E-01 0.90281129E-01
0.90037534E-01 0.89792934E-01 0.89547751E-01 0.89302416E-01 0.89057367E-01
0.88813044E-01 0.88569881E-01 0.88328307E-01 0.88088739E-01 0.87851580E-01
0.87617212E-01 0.87385997E-01 0.87158271E-01 0.86934339E-01 0.86714477E-01
0.86498928E-01 0.86287896E-01 0.86081551E-01 0.85880023E-01 0.85683399E-01
0.85491730E-01 0.85305022E-01 0.85123241E-01 0.84946314E-01 0.84774126E-01
0.84606525E-01 0.84443322E-01 0.84284295E-01 0.84129187E-01 0.83977712E-01
0.83829560E-01 0.83684392E-01 0.83541853E-01 0.83401567E-01 0.83263147E-01
0.83126193E-01 0.82990302E-01 0.82855065E-01 0.82720077E-01 0.82584937E-01
0.82449253E-01 0.82312646E-01 0.82174753E-01 0.82035229E-01 0.81893754E-01
0.81750031E-01 0.81603793E-01 0.81454801E-01 0.81302849E-01 0.81147765E-01
0.80989412E-01 0.80827690E-01 0.80662535E-01 0.80493924E-01 0.80321867E-01
0.80146414E-01 0.79967654E-01 0.79785707E-01 0.79600731E-01 0.79412915E-01
0.79222477E-01 0.79029666E-01 0.78834755E-01 0.78638041E-01 0.78439841E-01
0.78240489E-01 0.78040332E-01 0.77839730E-01 0.77639049E-01 0.77438658E-01
0.77238927E-01 0.77040223E-01 0.76842905E-01 0.76647322E-01 0.76453811E-01
0.76262690E-01 0.76074259E-01 0.75888796E-01 0.75706553E-01 0.75527756E-01
0.75352604E-01 0.75181262E-01 0.75013865E-01 0.74850515E-01 0.74691280E-01
0.74536192E-01 0.74385250E-01 0.74238418E-01 0.74095625E-01 0.73956768E-01
0.73821711E-01 0.73690289E-01 0.73562306E-01 0.73437541E-01 0.73315747E-01
0.73196655E-01 0.73079979E-01 0.72965411E-01 0.72852633E-01 0.72741315E-01
0.72631117E-01 0.72521696E-01 0.72412708E-01 0.72303809E-01 0.72194662E-01
gradient corrections used for XC
5
Kinetic energy density valence
0.18956303E+03 0.18932861E+03 0.18862781E+03 0.18746800E+03 0.18586123E+03
0.18382392E+03 0.18137647E+03 0.17854271E+03 0.17534940E+03 0.17182563E+03
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0.18561491E-04 0.17010286E-04 0.15356379E-04 0.13612265E-04 0.11790969E-04
0.99059490E-05 0.79709892E-05 0.60000989E-05 0.40074052E-05 0.20070488E-05
0.13079667E-07 -0.19606452E-05 -0.39005615E-05 -0.57934935E-05 -0.76267472E-05
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0.23555253E-05 0.38113906E-05 0.52180289E-05 0.65667712E-05 0.78495170E-05
0.90587817E-05 0.10187738E-04 0.11230251E-04 0.12180911E-04 0.13035051E-04
0.13788773E-04 0.14438953E-04 0.14983249E-04 0.15420099E-04 0.15748719E-04
0.15969087E-04 0.16081928E-04 0.16088689E-04 0.15991515E-04 0.15793217E-04
0.15497233E-04 0.15107591E-04 0.14628866E-04 0.14066132E-04 0.13424915E-04
0.12711142E-04 0.11931089E-04 0.11091327E-04 0.10198667E-04 0.92601069E-05
0.82827776E-05 0.72738871E-05 0.62406691E-05 0.51903311E-05 0.41300049E-05
0.30666983E-05 0.20072503E-05 0.95828782E-06 -0.73813645E-07 -0.10829671E-05
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atomic pseudo charge-density
0.60000000E+01 0.59917682E+01 0.59671789E+01 0.59265479E+01 0.58703891E+01
0.57993990E+01 0.57144341E+01 0.56164855E+01 0.55066511E+01 0.53861066E+01
0.52560766E+01 0.51178084E+01 0.49725469E+01 0.48215134E+01 0.46658876E+01
0.45067929E+01 0.43452859E+01 0.41823478E+01 0.40188803E+01 0.38557024E+01
0.36935506E+01 0.35330797E+01 0.33748661E+01 0.32194109E+01 0.30671444E+01
0.29184307E+01 0.27735730E+01 0.26328185E+01 0.24963631E+01 0.23643570E+01
0.22369087E+01 0.21140897E+01 0.19959388E+01 0.18824658E+01 0.17736551E+01
0.16694691E+01 0.15698510E+01 0.14747279E+01 0.13840130E+01 0.12976078E+01
0.12154044E+01 0.11372872E+01 0.10631344E+01 0.99281940E+00 0.92621248E+00
0.86318151E+00 0.80359313E+00 0.74731356E+00 0.69420942E+00 0.64414831E+00
0.59699942E+00 0.55263402E+00 0.51092580E+00 0.47175126E+00 0.43498998E+00
0.40052480E+00 0.36824205E+00 0.33803164E+00 0.30978716E+00 0.28340598E+00
0.25878921E+00 0.23584177E+00 0.21447237E+00 0.19459343E+00 0.17612108E+00
0.15897509E+00 0.14307878E+00 0.12835897E+00 0.11474584E+00 0.10217289E+00
0.90576826E-01 0.79897426E-01 0.70077478E-01 0.61062653E-01 0.52801403E-01
0.45244855E-01 0.38346706E-01 0.32063119E-01 0.26352622E-01 0.21176002E-01
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0.35439845E-03 0.38300228E-03 0.40486238E-03 0.42052015E-03 0.43050231E-03
0.43531966E-03 0.43546590E-03 0.43141668E-03 0.42362875E-03 0.41253929E-03
0.39856537E-03 0.38210348E-03 0.36352928E-03 0.34319737E-03 0.32144120E-03
0.29857309E-03 0.27488433E-03 0.25064534E-03 0.22610596E-03 0.20149575E-03
0.17702443E-03 0.15288230E-03 0.12924077E-03 0.10625290E-03 0.84054073E-04
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0.30231416E-05 0.81305739E-05 0.12901907E-04 0.17318729E-04 0.21366161E-04
0.25032783E-04 0.28310520E-04 0.31194534E-04 0.33683082E-04 0.35777380E-04
0.37481435E-04 0.38801889E-04 0.39747833E-04 0.40330631E-04 0.40563727E-04
0.40462455E-04 0.40043839E-04 0.39326398E-04 0.38329946E-04 0.37075394E-04
0.35584554E-04 0.33879947E-04 0.31984615E-04 0.29921931E-04 0.27715431E-04
0.25388633E-04 0.22964878E-04 0.20467176E-04 0.17918055E-04 0.15339428E-04
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0.49359272E-05 0.57917744E-05 0.65722117E-05 0.72734655E-05 0.78924947E-05
0.84269909E-05 0.88753730E-05 0.92367770E-05 0.95110406E-05 0.96986833E-05
0.98008815E-05 0.98194408E-05 0.97567626E-05 0.96158093E-05 0.94000645E-05
0.91134921E-05 0.87604915E-05 0.83458523E-05 0.78747061E-05 0.73524780E-05
0.67848369E-05 0.61776449E-05 0.55369079E-05 0.48687249E-05 0.41792395E-05
0.34745909E-05 0.27608674E-05 0.20440612E-05 0.13300245E-05 0.62442884E-06
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0.24415684E-06 0.68208088E-06 0.11051252E-05 0.15101950E-05 0.18944054E-05
0.22550997E-05 0.25898649E-05 0.28965460E-05 0.31732571E-05 0.34183904E-05
0.36306234E-05 0.38089229E-05 0.39525473E-05 0.40610466E-05 0.41342592E-05
0.41723080E-05 0.41755934E-05 0.41447841E-05 0.40808070E-05 0.39848343E-05
0.38582693E-05 0.37027311E-05 0.35200373E-05 0.33121855E-05 0.30813347E-05
0.28297844E-05 0.25599542E-05 0.22743621E-05 0.19756030E-05 0.16663267E-05
0.13492158E-05 0.10269641E-05 0.70225525E-06 0.37774141E-06 0.56023378E-07
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0.19312540E-06 0.42173180E-06 0.64330818E-06 0.85621118E-06 0.10588935E-05
0.12499146E-05 0.14279498E-05 0.15917992E-05 0.17403951E-05 0.18728077E-05
0.19882505E-05 0.20860838E-05 0.21658178E-05 0.22271133E-05 0.22697823E-05
0.22937870E-05 0.22992373E-05 0.22863877E-05 0.22556328E-05 0.22075022E-05
0.21426534E-05 0.20618656E-05 0.19660304E-05 0.18561439E-05 0.17332967E-05
0.15986637E-05 0.14534938E-05 0.12990987E-05 0.11368416E-05 0.96812558E-06
0.79438215E-06 0.61705931E-06 0.43760999E-06 0.25748061E-06 0.78099763E-07
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0.63478964E-06 0.74291515E-06 0.84358880E-06 0.93614238E-06 0.10199816E-05
0.10945897E-05 0.11595300E-05 0.12144481E-05 0.12590735E-05 0.12932202E-05
0.13167869E-05 0.13297562E-05 0.13321938E-05 0.13242464E-05 0.13061391E-05
0.12781727E-05 0.12407201E-05 0.11942221E-05 0.11391828E-05 0.10761648E-05
0.10057840E-05 0.92870370E-06 0.84562867E-06 0.75729918E-06 0.66448452E-06
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24.7554104503839 T
Non local Part
0 2 0.821728989630451
1.10994159465254 5.67056897243893 5.67056897243893
-13.8716752332454
Reciprocal Space Part
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0.49886908E+01 0.48319329E+01 0.46499376E+01 0.44442841E+01 0.42167545E+01
0.39693167E+01 0.37041060E+01 0.34234045E+01 0.31296189E+01 0.28252570E+01
0.25129026E+01 0.21951899E+01 0.18747767E+01 0.15543168E+01 0.12364332E+01
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Real Space Part
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Reciprocal Space Part
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Real Space Part
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Non local Part
1 2 0.821728989630451
6.12883825014996 -26.7318039463443 -26.7318039463443
69.6422093025020
Reciprocal Space Part
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0.10035998E-01 0.11563029E-01 0.12567578E-01 0.13054652E-01 0.13045983E-01
Real Space Part
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Reciprocal Space Part
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0.47826010E-01 0.30358982E-01 0.13624641E-01 -0.19872702E-02 -0.16149032E-01
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-0.60384265E-01 -0.60552276E-01 -0.58876641E-01 -0.55540799E-01 -0.50761155E-01
Real Space Part
0.00000000E+00 -0.38276622E+01 -0.76330768E+01 -0.11394170E+02 -0.15089212E+02
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0.81402201E+01 0.75150497E+01 0.68665136E+01 0.62054374E+01 0.55422698E+01
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0.20276844E+01 0.15870846E+01 0.12015450E+01 0.87375716E+00 0.60530206E+00
0.39664773E+00 0.24717980E+00 0.15523033E+00 0.11813826E+00 0.13230936E+00
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0.10003330E+01 0.12286488E+01 0.11464354E+01 0.12696921E+00 0.00000000E+00
PAW radial sets
377 0.721520152002726
(5E20.12)
augmentation charges (non sperical)
-0.157752210953E+00 0.202783373376E+00 0.447401422999E-01 -0.229950302831E+00 0.202783373376E+00
-0.276140667753E+00 -0.455657926450E-01 0.223645987411E+00 0.447401422999E-01 -0.455657926450E-01
0.206642367200E+00 -0.348151173144E+00 -0.229950302831E+00 0.223645987411E+00 -0.348151173144E+00
0.389158296897E+00
uccopancies in atom
0.199999999990E+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
0.133333333220E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
grid
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aepotential
0.344633383796E+05 0.335731068685E+05 0.326608531288E+05 0.317300196178E+05 0.307851629092E+05
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0.114100859699E+01 -0.546844799643E+00 -0.222470473326E+01 -0.389387920903E+01 -0.555563748356E+01
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-0.180196462985E+02 -0.174665659144E+02
core charge-density
0.625549831103E-05 0.666800498520E-05 0.710770688258E-05 0.757639621557E-05 0.807598323981E-05
0.860850402215E-05 0.917612871931E-05 0.978117040068E-05 0.104260944505E-04 0.111135285881E-04
0.118462735458E-04 0.126273144485E-04 0.134598329406E-04 0.143472201083E-04 0.152930902515E-04
0.163012955583E-04 0.173759417432E-04 0.185214047113E-04 0.197423483154E-04 0.210437432778E-04
0.224308873531E-04 0.239094268128E-04 0.254853793377E-04 0.271651584113E-04 0.289555993109E-04
0.308639868015E-04 0.328980846431E-04 0.350661670302E-04 0.373770520888E-04 0.398401375662E-04
0.424654388548E-04 0.452636295035E-04 0.482460843777E-04 0.514249256405E-04 0.548130717386E-04
0.584242895881E-04 0.622732501690E-04 0.663755877478E-04 0.707479629661E-04 0.754081300441E-04
0.803750083676E-04 0.856687587395E-04 0.913108646030E-04 0.973242185519E-04 0.103733214476E-03
0.110563845702E-03 0.117843809519E-03 0.125602618496E-03 0.133871719044E-03 0.142684617665E-03
0.152077015409E-03 0.162086951052E-03 0.172754953552E-03 0.184124204399E-03 0.196240710472E-03
0.209153488086E-03 0.222914758950E-03 0.237580158793E-03 0.253208959468E-03 0.269864305394E-03
0.287613465254E-03 0.306528099922E-03 0.326684547644E-03 0.348164127580E-03 0.371053462863E-03
0.395444824421E-03 0.421436496870E-03 0.449133167880E-03 0.478646342481E-03 0.510094783907E-03
0.543604982622E-03 0.579311655312E-03 0.617358275721E-03 0.657897639321E-03 0.701092463945E-03
0.747116028589E-03 0.796152852818E-03 0.848399419231E-03 0.904064941722E-03 0.963372182301E-03
0.102655831955E-02 0.109387587179E-02 0.116559367845E-02 0.124199794308E-02 0.132339334183E-02
0.141010420141E-02 0.150247575068E-02 0.160087545042E-02 0.170569440588E-02 0.181734886719E-02
0.193628182292E-02 0.206296469220E-02 0.219789912147E-02 0.234161889186E-02 0.249469194391E-02
0.265772252649E-02 0.283135347699E-02 0.301626864081E-02 0.321319543785E-02 0.342290758476E-02
0.364622798165E-02 0.388403177293E-02 0.413724959186E-02 0.440687099941E-02 0.469394812818E-02
0.499959954286E-02 0.532501432919E-02 0.567145642387E-02 0.604026919878E-02 0.643288031287E-02
0.685080684641E-02 0.729566073238E-02 0.776915450057E-02 0.827310735085E-02 0.880945157229E-02
0.938023932599E-02 0.998764980950E-02 0.106339968223E-01 0.113217367511E-01 0.120534769967E-01
0.128319848608E-01 0.136601969175E-01 0.145412288883E-01 0.154783860463E-01 0.164751741700E-01
0.175353110725E-01 0.186627387292E-01 0.198616360284E-01 0.211364321692E-01 0.224918207325E-01
0.239327744489E-01 0.254645606879E-01 0.270927576948E-01 0.288232715961E-01 0.306623542005E-01
0.326166216143E-01 0.346930736958E-01 0.368991143660E-01 0.392425727965E-01 0.417317254880E-01
0.443753192558E-01 0.471825951317E-01 0.501633131899E-01 0.533277783015E-01 0.566868668154E-01
0.602520541609E-01 0.640354433608E-01 0.680497944333E-01 0.723085546622E-01 0.768258896979E-01
0.816167154462E-01 0.866967306936E-01 0.920824504014E-01 0.977912395931E-01 0.103841347742E+00
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0.148451909382E+00 0.157483868803E+00 0.167039173092E+00 0.177145593809E+00 0.187832125044E+00
0.199129011639E+00 0.211067775087E+00 0.223681236697E+00 0.237003537522E+00 0.251070154536E+00
0.265917912482E+00 0.281584990773E+00 0.298110924757E+00 0.315536600640E+00 0.333904243251E+00
0.353257395834E+00 0.373640890939E+00 0.395100811467E+00 0.417684440828E+00 0.441440201130E+00
0.466417578256E+00 0.492667032613E+00 0.520239894290E+00 0.549188241311E+00 0.579564759601E+00
0.611422583288E+00 0.644815113811E+00 0.679795816478E+00 0.716417992859E+00 0.754734527584E+00
0.794797608056E+00 0.836658415581E+00 0.880366786528E+00 0.925970842189E+00 0.973516586055E+00
0.102304746743E+01 0.107460391036E+01 0.112822280722E+01 0.118393697626E+01 0.124177458302E+01
0.130175852550E+01 0.136390578371E+01 0.142822673426E+01 0.149472443150E+01 0.156339385694E+01
0.163422113954E+01 0.170718274993E+01 0.178224467252E+01 0.185936155999E+01 0.193847587593E+01
0.201951703172E+01 0.210240052536E+01 0.218702709042E+01 0.227328186466E+01 0.236103358889E+01
0.245013384756E+01 0.254041636418E+01 0.263169636491E+01 0.272377002579E+01 0.281641401907E+01
0.290938517570E+01 0.300242028153E+01 0.309523602546E+01 0.318752911827E+01 0.327897660109E+01
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0.411982767716E+01 0.417024424336E+01 0.421441710852E+01 0.425192423462E+01 0.428236067425E+01
0.430534318798E+01 0.432051500995E+01 0.432755070996E+01 0.432616109298E+01 0.431609806950E+01
0.429715942340E+01 0.426919339753E+01 0.423210301200E+01 0.418585002586E+01 0.413045844957E+01
0.406601751513E+01 0.399268401069E+01 0.391068388981E+01 0.382031307067E+01 0.372193734836E+01
0.361599135416E+01 0.350297650932E+01 0.338345793727E+01 0.325806031746E+01 0.312746268614E+01
0.299239221362E+01 0.285361701364E+01 0.271193806802E+01 0.256818037730E+01 0.242318347517E+01
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0.157347856572E+01 0.144241483256E+01 0.131614854736E+01 0.119521112473E+01 0.108006043678E+01
0.971076417277E+00 0.868557720690E+00 0.772719446476E+00 0.683692073189E+00 0.601521935085E+00
0.526173695983E+00 0.457535189375E+00 0.395424650436E+00 0.339599877900E+00 0.289768462354E+00
0.245598122903E+00 0.206726459124E+00 0.172769862623E+00 0.143331658529E+00 0.118009628579E+00
0.964029801659E-01 0.781187113510E-01 0.627772594937E-01 0.500173175675E-01 0.394997338974E-01
0.309104557579E-01 0.239625219235E-01 0.183971482134E-01 0.139839814841E-01 0.105206211595E-01
0.783152346214E-02 0.576641242771E-02 0.419832400971E-02 0.302140578709E-02 0.214858584743E-02
0.150921140762E-02 0.104674188107E-02 0.716563672772E-03 0.483976205182E-03 0.322381627093E-03
0.211695210835E-03 0.136980222062E-03 0.873004177687E-04 0.547754088897E-04 0.338188193766E-04
0.205362239601E-04 0.122588804652E-04 0.718986053642E-05 0.414088618384E-05 0.234058876859E-05
0.129766794511E-05 0.705257734518E-06 0.375498677161E-06 0.195734186330E-06 0.998239720684E-07
0.497754864259E-07 0.242494262234E-07 0.115338786065E-07 0.535191851375E-08 0.242083583161E-08
0.106657984506E-08 0.457333084173E-09 0.190682254734E-09 0.772398255919E-10 0.303688147073E-10
0.115786764074E-10 0.427670897853E-11 0.152876605448E-11 0.528322155853E-12 0.176324819421E-12
0.567674156170E-13 0.176097548155E-13 0.525721942162E-14 0.150858455145E-14 0.415563700322E-15
0.109744948155E-15 0.277469645731E-16 0.670680071973E-17 0.154756446946E-17 0.340376034166E-18
0.712472416790E-19 0.141702011061E-19 0.267337804128E-20 0.477612411006E-21 0.806589305770E-22
0.128527874089E-22 0.192881886080E-23 0.272075932390E-24 0.360016061323E-25 0.445951357646E-26
0.516011169559E-27 0.556517974087E-28 0.558161119528E-29 0.519374174275E-30 0.447289602490E-31
0.355629966154E-32 0.260367873336E-33 0.175064552548E-34 0.107804230319E-35 0.606270851878E-37
0.310468671421E-38 0.144336169108E-39 0.607271541889E-41 0.230484587352E-42 0.786517619961E-44
0.240487988594E-45 0.656539112420E-47
kinetic energy-density
0.132177720598E+00 0.133935035016E+00 0.135761401132E+00 0.137657850303E+00 0.139627527378E+00
0.141673586092E+00 0.143799236383E+00 0.146008265306E+00 0.148304381184E+00 0.150691502766E+00
0.153174052398E+00 0.155756338210E+00 0.158443121519E+00 0.161239386774E+00 0.164150340041E+00
0.167181530545E+00 0.170338768595E+00 0.173628189888E+00 0.177056248960E+00 0.180629769772E+00
0.184355922428E+00 0.188242268602E+00 0.192296778897E+00 0.196527853660E+00 0.200944349782E+00
0.205555602867E+00 0.210371463026E+00 0.215402317435E+00 0.220659122416E+00 0.226153445783E+00
0.231897491567E+00 0.237904146909E+00 0.244187023165E+00 0.250760482761E+00 0.257639788016E+00
0.264840819597E+00 0.272380693004E+00 0.280277281327E+00 0.288549572230E+00 0.297217532941E+00
0.306302466821E+00 0.315826737302E+00 0.325814230587E+00 0.336289931727E+00 0.347280483147E+00
0.358813963200E+00 0.370920425900E+00 0.383631242538E+00 0.396980077871E+00 0.411002163775E+00
0.425735165033E+00 0.441218906795E+00 0.457495559584E+00 0.474609753273E+00 0.492608983840E+00
0.511543542112E+00 0.531466534885E+00 0.552434671408E+00 0.574507785675E+00 0.597749493217E+00
0.622227218366E+00 0.648012504974E+00 0.675181304286E+00 0.703814104045E+00 0.733996478350E+00
0.765819097096E+00 0.799378260301E+00 0.834776215002E+00 0.872121410745E+00 0.911529063063E+00
0.953121483904E+00 0.997028309237E+00 0.104338782323E+01 0.109234606049E+01 0.114405862156E+01
0.119869047962E+01 0.125641704714E+01 0.131742460798E+01 0.138191073847E+01 0.145008586521E+01
0.152217253588E+01 0.159840826687E+01 0.167904455873E+01 0.176434880307E+01 0.185460521379E+01
0.195011541040E+01 0.205120026887E+01 0.215819996933E+01 0.227147651016E+01 0.239141413685E+01
0.251842121030E+01 0.265293139108E+01 0.279540553763E+01 0.294633300027E+01 0.310623379313E+01
0.327566037415E+01 0.345519935976E+01 0.364547400693E+01 0.384714644779E+01 0.406091973744E+01
0.428754084638E+01 0.452780296374E+01 0.478254860318E+01 0.505267243150E+01 0.533912463461E+01
0.564291412526E+01 0.596511217466E+01 0.630685645910E+01 0.666935418876E+01 0.705388807873E+01
0.746181880533E+01 0.789459063099E+01 0.835373768151E+01 0.884088617143E+01 0.935776375751E+01
0.990620206819E+01 0.104881451152E+02 0.111056554911E+02 0.117609200426E+02 0.124562589270E+02
0.131941323346E+02 0.139771489980E+02 0.148080744078E+02 0.156898399605E+02 0.166255530445E+02
0.176185058948E+02 0.186721872084E+02 0.197902924441E+02 0.209767357120E+02 0.222356618220E+02
0.235714590435E+02 0.249887727821E+02 0.264925187684E+02 0.280878986938E+02 0.297804146981E+02
0.315758858458E+02 0.334804648397E+02 0.355006548518E+02 0.376433286982E+02 0.399157465943E+02
0.423255766182E+02 0.448809148586E+02 0.475903062749E+02 0.504627672062E+02 0.535078073446E+02
0.567354535377E+02 0.601562740853E+02 0.637814034455E+02 0.676225669954E+02 0.716921079361E+02
0.760030146112E+02 0.805689458595E+02 0.854042607352E+02 0.905240459444E+02 0.959441423461E+02
0.101681178243E+03 0.107752592232E+03 0.114176666554E+03 0.120972552411E+03 0.128160301088E+03
0.135760886558E+03 0.143796237776E+03 0.152289259164E+03 0.161263859103E+03 0.170744968231E+03
0.180758563516E+03 0.191331684317E+03 0.202492449212E+03 0.214270066080E+03 0.226694844107E+03
0.239798193778E+03 0.253612630678E+03 0.268171765970E+03 0.283510297364E+03 0.299663988612E+03
0.316669643303E+03 0.334565072245E+03 0.353389046723E+03 0.373181247387E+03 0.393982197294E+03
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-0.767237558218E+02 -0.748495511664E+02 -0.729945619779E+02 -0.711600176803E+02 -0.693469131101E+02
-0.675560653361E+02 -0.657881806579E+02 -0.640439268663E+02 -0.623240027696E+02 -0.606291995211E+02
-0.589604468161E+02 -0.573188399408E+02 -0.557056454223E+02 -0.541222852041E+02 -0.525703010885E+02
-0.510513024762E+02 -0.495669012499E+02 -0.481186381279E+02 -0.467079051846E+02 -0.453358696409E+02
-0.440034044520E+02 -0.427110314879E+02 -0.414588828723E+02 -0.402466850153E+02 -0.390737678990E+02
-0.379390994155E+02 -0.368413415063E+02 -0.357789221726E+02 -0.347501157289E+02 -0.337531233125E+02
-0.327861465887E+02 -0.318474494697E+02 -0.309354049613E+02 -0.300485264565E+02 -0.291854845620E+02
-0.283451116939E+02 -0.275263972251E+02 -0.267284760204E+02 -0.259506129186E+02 -0.251921852614E+02
-0.244526650601E+02 -0.237316018997E+02 -0.230286072729E+02 -0.223433407038E+02 -0.216754977930E+02
-0.210248001487E+02 -0.203909870778E+02 -0.197738088555E+02 -0.191730213748E+02 -0.185883819798E+02
-0.180196462985E+02 -0.174665659144E+02
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 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 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
0.165601275010E-03 0.170986215316E-03 0.176546260444E-03 0.182287104365E-03 0.188214626204E-03
0.194334896262E-03 0.200654182230E-03 0.207178955606E-03 0.213915898330E-03 0.220871909619E-03
0.228054113034E-03 0.235469863778E-03 0.243126756229E-03 0.251032631711E-03 0.259195586530E-03
0.267623980264E-03 0.276326444324E-03 0.285311890791E-03 0.294589521546E-03 0.304168837691E-03
0.314059649281E-03 0.324272085369E-03 0.334816604379E-03 0.345704004818E-03 0.356945436330E-03
0.368552411122E-03 0.380536815744E-03 0.392910923271E-03 0.405687405866E-03 0.418879347756E-03
0.432500258639E-03 0.446564087510E-03 0.461085236952E-03 0.476078577883E-03 0.491559464787E-03
0.507543751433E-03 0.524047807120E-03 0.541088533430E-03 0.558683381543E-03 0.576850370108E-03
0.595608103693E-03 0.614975791840E-03 0.634973268735E-03 0.655621013522E-03 0.676940171274E-03
0.698952574646E-03 0.721680766237E-03 0.745148021669E-03 0.769378373431E-03 0.794396635485E-03
0.820228428676E-03 0.846900206975E-03 0.874439284565E-03 0.902873863815E-03 0.932233064160E-03
0.962546951924E-03 0.993846571104E-03 0.102616397517E-02 0.105953225988E-02 0.109398559718E-02
0.112955927019E-02 0.116628970935E-02 0.120421452971E-02 0.124337256947E-02 0.128380392973E-02
0.132555001555E-02 0.136865357841E-02 0.141315875991E-02 0.145911113701E-02 0.150655776874E-02
0.155554724430E-02 0.160612973291E-02 0.165835703512E-02 0.171228263590E-02 0.176796175937E-02
0.182545142538E-02 0.188481050790E-02 0.194609979527E-02 0.200938205250E-02 0.207472208551E-02
0.214218680749E-02 0.221184530744E-02 0.228376892087E-02 0.235803130292E-02 0.243470850371E-02
0.251387904625E-02 0.259562400684E-02 0.268002709807E-02 0.276717475454E-02 0.285715622141E-02
0.295006364569E-02 0.304599217068E-02 0.314504003332E-02 0.324730866481E-02 0.335290279445E-02
0.346193055687E-02 0.357450360272E-02 0.369073721302E-02 0.381075041716E-02 0.393466611474E-02
0.406261120144E-02 0.419471669889E-02 0.433111788880E-02 0.447195445147E-02 0.461737060873E-02
0.476751527164E-02 0.492254219285E-02 0.508261012400E-02 0.524788297823E-02 0.541852999791E-02
0.559472592787E-02 0.577665119425E-02 0.596449208912E-02 0.615844096114E-02 0.635869641235E-02
0.656546350144E-02 0.677895395352E-02 0.699938637674E-02 0.722698648595E-02 0.746198733360E-02
0.770462954812E-02 0.795516158005E-02 0.821383995612E-02 0.848092954162E-02 0.875670381122E-02
0.904144512857E-02 0.933544503503E-02 0.963900454760E-02 0.995243446670E-02 0.102760556937E-01
0.106101995590E-01 0.109552081601E-01 0.113114347119E-01 0.116792439064E-01 0.120590122861E-01
0.124511286278E-01 0.128559943398E-01 0.132740238711E-01 0.137056451351E-01 0.141512999453E-01
0.146114444662E-01 0.150865496785E-01 0.155771018590E-01 0.160836030760E-01 0.166065717008E-01
0.171465429356E-01 0.177040693580E-01 0.182797214835E-01 0.188740883454E-01 0.194877780937E-01
0.201214186130E-01 0.207756581600E-01 0.214511660217E-01 0.221486331937E-01 0.228687730812E-01
0.236123222211E-01 0.243800410280E-01 0.251727145630E-01 0.259911533274E-01 0.268361940804E-01
0.277087006838E-01 0.286095649725E-01 0.295397076517E-01 0.305000792234E-01 0.314916609402E-01
0.325154657900E-01 0.335725395102E-01 0.346639616339E-01 0.357908465671E-01 0.369543447000E-01
0.381556435514E-01 0.393959689480E-01 0.406765862391E-01 0.419988015473E-01 0.433639630578E-01
0.447734623438E-01 0.462287357328E-01 0.477312657115E-01 0.492825823718E-01 0.508842648985E-01
0.525379430987E-01 0.542452989746E-01 0.560080683403E-01 0.578280424827E-01 0.597070698673E-01
0.616470578901E-01 0.636499746755E-01 0.657178509206E-01 0.678527817865E-01 0.700569288368E-01
0.723325220228E-01 0.746818617167E-01 0.771073207906E-01 0.796113467430E-01 0.821964638705E-01
0.848652754852E-01 0.876204661753E-01 0.904648041089E-01 0.934011433787E-01 0.964324263851E-01
0.995616862562E-01 0.102792049300E+00 0.106126737490E+00 0.109569070970E+00 0.113122470590E+00
0.116790460448E+00 0.120576670450E+00 0.124484838868E+00 0.128518814899E+00 0.132682561200E+00
0.136980156413E+00 0.141415797645E+00 0.145993802905E+00 0.150718613477E+00 0.155594796222E+00
0.160627045772E+00 0.165820186622E+00 0.171179175081E+00 0.176709101055E+00 0.182415189651E+00
0.188302802556E+00 0.194377439165E+00 0.200644737424E+00 0.207110474332E+00 0.213780566079E+00
0.220661067756E+00 0.227758172579E+00 0.235078210579E+00 0.242627646680E+00 0.250413078103E+00
0.258441230998E+00 0.266718956242E+00 0.275253224278E+00 0.284051118912E+00 0.293119829937E+00
0.302466644469E+00 0.312098936852E+00 0.322024156977E+00 0.332249816865E+00 0.342783475323E+00
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ae wavefunction
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pseudo wavefunction
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ae wavefunction
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0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
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0.598062270384E-07 0.637589639557E-07 0.679729467253E-07 0.724654417108E-07 0.772548564506E-07
0.823608150815E-07 0.878042387461E-07 0.936074313152E-07 0.997941707756E-07 0.106389806658E-06
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ae wavefunction
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pseudo wavefunction
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End of Dataset