PAW_PBE C 08Apr2002
4.00000000000000
parameters from PSCTR are:
VRHFIN =C: s2p2
LEXCH = PE
EATOM = 147.1560 eV, 10.8157 Ry
TITEL = PAW_PBE C 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = 0.863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = 0.000
RMAX = 1.529 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -273.3789 2.0000
2 0 0.50 -13.7508 2.0000
2 1 0.50 -5.2854 2.0000
3 2 1.50 -5.4423 0.0000
Description
l E TYP RCUT TYP RCUT
0 -13.7508458 23 1.200
0 -8.2022199 23 1.200
1 -5.2854383 23 1.500
1 34.0145650 23 1.500
2 -5.4423304 7 1.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
51.3 49.5 48.6 46.8 45.9 44.1 42.4 41.6
39.9 38.2 37.4 35.8 34.3 32.8 31.4 30.0
28.6 27.3 26.1 24.3 23.2 22.1 20.5 19.6
18.6 17.3 16.0 15.2 14.1 13.1 12.1 11.1
10.3 9.47 8.72 8.02 7.15 6.55 5.82 5.31
4.69 4.13 3.63 3.17 2.76 2.40 2.07 1.72
1.47 1.20 0.971 0.815 0.650 0.512 0.380 0.292
0.222 0.158 0.110 0.748E-01 0.504E-01 0.337E-01 0.227E-01 0.149E-01
0.111E-01 0.869E-02 0.756E-02 0.700E-02 0.657E-02 0.614E-02 0.551E-02 0.474E-02
0.392E-02 0.314E-02 0.237E-02 0.184E-02 0.143E-02 0.118E-02 0.104E-02 0.993E-03
0.959E-03 0.910E-03 0.829E-03 0.707E-03 0.570E-03 0.442E-03 0.343E-03 0.275E-03
0.245E-03 0.238E-03 0.236E-03 0.227E-03 0.202E-03 0.169E-03 0.131E-03 0.102E-03
0.851E-04 0.796E-04 0.787E-04 0.761E-04
END of PSCTR-controll parameters
local part
124.721915246209
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0.20231085E+02 0.20189197E+02 0.20144567E+02 0.20097181E+02 0.20047020E+02
0.19994064E+02 0.19938291E+02 0.19879675E+02 0.19818187E+02 0.19753797E+02
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0.47343340E-01 0.47252727E-01 0.47159009E-01 0.47062200E-01 0.46962343E-01
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.25007417E-06 0.25385746E-06 0.25599718E-06 0.25650052E-06 0.25538483E-06
0.25267737E-06 0.24841504E-06 0.24264399E-06 0.23541927E-06 0.22680433E-06
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atomic pseudo charge-density
0.40000000E+01 0.39894900E+01 0.39582020E+01 0.39068475E+01 0.38365676E+01
0.37488701E+01 0.36455522E+01 0.35286148E+01 0.34001764E+01 0.32623924E+01
0.31173852E+01 0.29671861E+01 0.28136923E+01 0.26586361E+01 0.25035670E+01
0.23498438E+01 0.21986345E+01 0.20509225E+01 0.19075176E+01 0.17690689E+01
0.16360799E+01 0.15089238E+01 0.13878591E+01 0.12730444E+01 0.11645520E+01
0.10623816E+01 0.96647127E+00 0.87670876E+00 0.79294050E+00 0.71498025E+00
0.64261635E+00 0.57561818E+00 0.51374165E+00 0.45673396E+00 0.40433763E+00
0.35629386E+00 0.31234537E+00 0.27223873E+00 0.23572619E+00 0.20256723E+00
0.17252965E+00 0.14539051E+00 0.12093668E+00 0.98965284E-01 0.79283927E-01
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0.41930673E-04 0.41057630E-04 0.39909026E-04 0.38505213E-04 0.36867577E-04
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0.93324139E-05 0.90498402E-05 0.87100024E-05 0.83175518E-05 0.78773569E-05
0.73944594E-05 0.68740306E-05 0.63213285E-05 0.57416551E-05 0.51403164E-05
0.45225824E-05 0.38936495E-05 0.32586051E-05 0.26223937E-05 0.19897858E-05
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0.14222563E-05 0.16206688E-05 0.18001246E-05 0.19600187E-05 0.20999125E-05
0.22195310E-05 0.23187585E-05 0.23976331E-05 0.24563411E-05 0.24952091E-05
0.25146972E-05 0.25153893E-05 0.24979852E-05 0.24632899E-05 0.24122043E-05
0.23457144E-05 0.22648808E-05 0.21708280E-05 0.20647338E-05 0.19478179E-05
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0.10900716E-05 0.93293555E-06 0.77503563E-06 0.61752849E-06 0.46152234E-06
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0.23707103E-06 0.28859129E-06 0.33634484E-06 0.38018381E-06 0.41999255E-06
0.45568682E-06 0.48721284E-06 0.51454607E-06 0.53768993E-06 0.55667434E-06
0.57155419E-06 0.58240765E-06 0.58933453E-06 0.59245441E-06 0.59190490E-06
0.58783976E-06 0.58042708E-06 0.56984743E-06 0.55629204E-06 0.53996103E-06
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25.1333556480997 T
Non local Part
0 2 0.809018704071853
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11.5256250087982
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0.10178381E+01 0.39933054E+00 -0.17546938E+00 -0.69355860E+00 -0.11446090E+01
-0.15210674E+01 -0.18181697E+01 -0.20338733E+01 -0.21687153E+01 -0.22256039E+01
Real Space Part
0.13380756E+04 0.13373358E+04 0.13351170E+04 0.13314215E+04 0.13262528E+04
0.13196160E+04 0.13115176E+04 0.13019656E+04 0.12909693E+04 0.12785397E+04
0.12646894E+04 0.12494321E+04 0.12327837E+04 0.12147611E+04 0.11953834E+04
0.11746711E+04 0.11526467E+04 0.11293345E+04 0.11047609E+04 0.10789541E+04
0.10519448E+04 0.10237661E+04 0.99445313E+03 0.96404408E+03 0.93257968E+03
0.90010360E+03 0.86666259E+03 0.83230666E+03 0.79708918E+03 0.76106712E+03
0.72430114E+03 0.68685577E+03 0.64879953E+03 0.61020508E+03 0.57114928E+03
0.53171333E+03 0.49198276E+03 0.45204751E+03 0.41200190E+03 0.37194462E+03
0.33197859E+03 0.29221089E+03 0.25275257E+03 0.21371841E+03 0.17522664E+03
0.13739862E+03 0.10035844E+03 0.64232440E+02 0.29148680E+02 -0.47636269E+01
-0.37374797E+02 -0.68555391E+02 -0.98177011E+02 -0.12611315E+03 -0.15224012E+03
-0.17643798E+03 -0.19859161E+03 -0.21859175E+03 -0.23633607E+03 -0.25173032E+03
-0.26468946E+03 -0.27513878E+03 -0.28301504E+03 -0.28826751E+03 -0.29085910E+03
-0.29076724E+03 -0.28798485E+03 -0.28252111E+03 -0.27440213E+03 -0.26367152E+03
-0.25039071E+03 -0.23463925E+03 -0.21651476E+03 -0.19613277E+03 -0.17362643E+03
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-0.33119072E+02 -0.21702925E+02 -0.10400939E+02 0.51584918E+00 0.10856251E+02
0.20433452E+02 0.29062017E+02 0.36561812E+02 0.42759562E+02 0.47490760E+02
0.50601400E+02 0.51949458E+02 0.51406278E+02 0.48857853E+02 0.44207716E+02
0.37365937E+02 0.28261481E+02 0.17146376E+02 0.22078540E+01 0.00000000E+00
Non local Part
1 2 0.809018704071853
-1.25459431793475 2.49934797684719 2.49934797684719
-6.92024382817034
Reciprocal Space Part
0.00000000E+00 0.58012143E+00 0.11501102E+01 0.17000290E+01 0.22203268E+01
0.27020214E+01 0.31368709E+01 0.35175277E+01 0.38376752E+01 0.40921416E+01
0.42769903E+01 0.43895839E+01 0.44286217E+01 0.43941491E+01 0.42875405E+01
0.41114539E+01 0.38697615E+01 0.35674552E+01 0.32105320E+01 0.28058598E+01
0.23610281E+01 0.18841869E+01 0.13838772E+01 0.86885653E+00 0.34792451E+00
-0.17024888E+00 -0.67728829E+00 -0.11652677E+01 -0.16268519E+01 -0.20554220E+01
-0.24451824E+01 -0.27912476E+01 -0.30897079E+01 -0.33376718E+01 -0.35332864E+01
-0.36757355E+01 -0.37652149E+01 -0.38028888E+01 -0.37908257E+01 -0.37319189E+01
-0.36297914E+01 -0.34886898E+01 -0.33133689E+01 -0.31089700E+01 -0.28808962E+01
-0.26346881E+01 -0.23759012E+01 -0.21099893E+01 -0.18421958E+01 -0.15774544E+01
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-0.27132386E+00 -0.12532214E+00 -0.32312103E-02 0.94991000E-01 0.16991640E+00
0.22259609E+00 0.25450133E+00 0.26745814E+00 0.26357737E+00 0.24518230E+00
0.21473567E+00 0.17476809E+00 0.12780942E+00 0.76324852E-01 0.22656906E-01
-0.31025405E-01 -0.82769423E-01 -0.13087304E+00 -0.17390992E+00 -0.21074552E+00
-0.24054426E+00 -0.26276801E+00 -0.27716654E+00 -0.28376085E+00 -0.28282004E+00
-0.27483302E+00 -0.26047599E+00 -0.24057705E+00 -0.21607892E+00 -0.18800118E+00
-0.15740294E+00 -0.12534711E+00 -0.92867149E-01 -0.60937076E-01 -0.30445471E-01
-0.21739016E-02 0.23219840E-01 0.45213529E-01 0.63427285E-01 0.77625482E-01
0.87714030E-01 0.93733442E-01 0.95848151E-01 0.94332667E-01 0.89555201E-01
Real Space Part
0.00000000E+00 -0.27845427E+01 -0.55507472E+01 -0.82804813E+01 -0.10956021E+02
-0.13560245E+02 -0.16076823E+02 -0.18490386E+02 -0.20786682E+02 -0.22952719E+02
-0.24976879E+02 -0.26849017E+02 -0.28560536E+02 -0.30104437E+02 -0.31475347E+02
-0.32669524E+02 -0.33684836E+02 -0.34520725E+02 -0.35178145E+02 -0.35659482E+02
-0.35968467E+02 -0.36110057E+02 -0.36090324E+02 -0.35916323E+02 -0.35595954E+02
-0.35137823E+02 -0.34551101E+02 -0.33845383E+02 -0.33030547E+02 -0.32116621E+02
-0.31113661E+02 -0.30031624E+02 -0.28880267E+02 -0.27669046E+02 -0.26407031E+02
-0.25102834E+02 -0.23764547E+02 -0.22399701E+02 -0.21015228E+02 -0.19617447E+02
-0.18212054E+02 -0.16804128E+02 -0.15398151E+02 -0.13998037E+02 -0.12607166E+02
-0.11228434E+02 -0.98643076E+01 -0.85168792E+01 -0.71879367E+01 -0.58790277E+01
-0.45915304E+01 -0.33267220E+01 -0.20858476E+01 -0.87018546E+00 0.31889190E+00
0.14798612E+01 0.26109992E+01 0.37103415E+01 0.47756496E+01 0.58043885E+01
0.67937141E+01 0.77404725E+01 0.86412110E+01 0.94922002E+01 0.10289469E+02
0.11028852E+02 0.11706045E+02 0.12316678E+02 0.12856388E+02 0.13320913E+02
0.13706185E+02 0.14008430E+02 0.14224277E+02 0.14350866E+02 0.14385958E+02
0.14328043E+02 0.14176445E+02 0.13931423E+02 0.13594262E+02 0.13167350E+02
0.12654257E+02 0.12059786E+02 0.11390009E+02 0.10652304E+02 0.98553494E+01
0.90091221E+01 0.81248560E+01 0.72150055E+01 0.62931637E+01 0.53739861E+01
0.44730813E+01 0.36068889E+01 0.27925530E+01 0.20477631E+01 0.13905980E+01
0.83938824E+00 0.41250510E+00 0.12734221E+00 0.68991025E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.17585757E+00 0.34749514E+00 0.51077994E+00 0.66175174E+00
0.79670440E+00 0.91226180E+00 0.10054466E+01 0.10737404E+01 0.11151335E+01
0.11281643E+01 0.11119464E+01 0.10661834E+01 0.99117138E+00 0.88778850E+00
0.75747289E+00 0.60218852E+00 0.42438063E+00 0.22692143E+00 0.13047569E-01
-0.21370930E+00 -0.44959706E+00 -0.69072129E+00 -0.93312507E+00 -0.11728688E+01
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-0.23557842E+01 -0.24832521E+01 -0.25854390E+01 -0.26613687E+01 -0.27105553E+01
-0.27329985E+01 -0.27291684E+01 -0.26999817E+01 -0.26467685E+01 -0.25712319E+01
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0.45088963E-01 0.33716537E-01 0.18118398E-01 -0.44763576E-03 -0.20786416E-01
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0.41356100E-01 0.44217666E-01 0.45212951E-01 0.44475619E-01 0.42183586E-01
Real Space Part
0.00000000E+00 -0.22584117E+01 -0.45030118E+01 -0.67201336E+01 -0.88963977E+01
-0.11018850E+02 -0.13075093E+02 -0.15053408E+02 -0.16942868E+02 -0.18733439E+02
-0.20416064E+02 -0.21982736E+02 -0.23426558E+02 -0.24741781E+02 -0.25923832E+02
-0.26969320E+02 -0.27876037E+02 -0.28642931E+02 -0.29270076E+02 -0.29758622E+02
-0.30110742E+02 -0.30329555E+02 -0.30419058E+02 -0.30384034E+02 -0.30229968E+02
-0.29962950E+02 -0.29589578E+02 -0.29116867E+02 -0.28552148E+02 -0.27902974E+02
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0.13645128E+01 0.20042638E+01 0.26076373E+01 0.31734138E+01 0.37003094E+01
0.41869867E+01 0.46320724E+01 0.50341809E+01 0.53919419E+01 0.57040341E+01
0.59692232E+01 0.61864026E+01 0.63546383E+01 0.64732152E+01 0.65416849E+01
0.65599141E+01 0.65281312E+01 0.64469719E+01 0.63175229E+01 0.61413588E+01
0.59205774E+01 0.56578277E+01 0.53563295E+01 0.50198915E+01 0.46529116E+01
0.42603812E+01 0.38478674E+01 0.34214996E+01 0.29879345E+01 0.25543235E+01
0.21282640E+01 0.17177450E+01 0.13310897E+01 0.97688277E+00 0.66389818E+00
0.40103575E+00 0.19722203E+00 0.60924737E-01 0.32993883E-02 0.00000000E+00
PAW radial sets
387 0.699084555240741
(5E20.12)
augmentation charges (non sperical)
-0.610085078461E-01 -0.825288497502E-01 -0.286321348804E-01 0.837941172581E-01 -0.825288497502E-01
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0.535065847904E-01 -0.104336069865E+00 0.837941172581E-01 0.111528043221E+00 -0.104336069865E+00
0.206747784148E+00
uccopancies in atom
0.199999999999E+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
0.666666666191E+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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core charge-density
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0.293535100328E+01 0.298150800569E+01 0.302382467012E+01 0.306197879142E+01 0.309565376873E+01
0.312454157399E+01 0.314834588406E+01 0.316678535175E+01 0.317959698546E+01 0.318653960182E+01
0.318739731118E+01 0.318198299014E+01 0.317014169094E+01 0.315175393310E+01 0.312673881894E+01
0.309505691139E+01 0.305671281059E+01 0.301175736450E+01 0.296028944882E+01 0.290245725317E+01
0.283845901348E+01 0.276854313525E+01 0.269300765895E+01 0.261219902737E+01 0.252651012486E+01
0.243637757120E+01 0.234227826665E+01 0.224472520121E+01 0.214426255840E+01 0.204146016301E+01
0.193690734182E+01 0.183120628627E+01 0.172496502410E+01 0.161879013108E+01 0.151327931464E+01
0.140901403128E+01 0.130655229510E+01 0.120642184097E+01 0.110911380351E+01 0.101507706531E+01
0.924713415194E+00 0.838373638610E+00 0.756354633044E+00 0.678897593873E+00 0.606187236204E+00
0.538351896201E+00 0.475464205711E+00 0.417541937039E+00 0.364548734625E+00 0.316394937835E+00
0.272939426163E+00 0.233993808891E+00 0.199329712126E+00 0.168688507801E+00 0.141791603050E+00
0.118349382675E+00 0.980680112101E-01 0.806544732036E-01 0.658206201563E-01 0.532867335828E-01
0.427847430624E-01 0.340610365053E-01 0.268787587444E-01 0.210195270580E-01 0.162845404237E-01
0.124951006491E-01 0.949259332511E-02 0.713799597409E-02 0.531099207142E-02 0.390877476465E-02
0.284462447136E-02 0.204634105555E-02 0.145460472883E-02 0.102133087181E-02 0.708073371823E-03
0.484519558958E-03 0.327108147341E-03 0.217790418137E-03 0.142944771955E-03 0.924461358421E-04
0.588847724706E-04 0.369238866702E-04 0.227819974745E-04 0.138241719848E-04 0.824565667318E-05
0.483190804996E-05 0.278022714905E-05 0.156986819816E-05 0.869385578152E-06 0.471916061192E-06
0.250927600539E-06 0.130611975426E-06 0.665087883488E-07 0.331083796014E-07 0.161009521940E-07
0.764367183337E-08 0.353965782606E-08 0.159768325477E-08 0.702329008374E-09 0.300434573515E-09
0.124952631311E-09 0.504825516273E-10 0.197942287197E-10 0.752531117071E-11 0.277122464384E-11
0.987502501209E-12 0.340146596908E-12 0.113131008036E-12 0.362906131860E-13 0.112149279727E-13
0.333474817006E-14 0.952907632269E-15 0.261335374456E-15 0.686949545635E-16 0.172834778617E-16
0.415621394002E-17 0.953862737148E-18 0.208610125967E-18 0.434075915325E-19 0.857974812426E-20
0.160819058566E-20 0.285369383433E-21 0.478534578100E-22 0.756937854171E-23 0.112726955183E-23
0.157750098174E-24 0.207020098419E-25 0.254246621267E-26 0.291586617747E-27 0.311594459329E-28
0.309549927396E-29 0.285211910372E-30 0.243133423243E-31 0.191280930878E-32 0.138523480089E-33
0.920954428784E-35 0.560553051251E-36 0.311473608922E-37 0.157533893086E-38 0.723029790652E-40
0.300197305477E-41 0.112388359667E-42
kinetic energy-density
0.187150680411E-01 0.190026985814E-01 0.193019283134E-01 0.196129173070E-01 0.199362223466E-01
0.202724419468E-01 0.206221543328E-01 0.209860257628E-01 0.213647226431E-01 0.217589775679E-01
0.221695415277E-01 0.225972126098E-01 0.230428378309E-01 0.235073034297E-01 0.239915471047E-01
0.244965558870E-01 0.250233707629E-01 0.255730888854E-01 0.261468664952E-01 0.267459235750E-01
0.273715465014E-01 0.280250895166E-01 0.287079913502E-01 0.294217584179E-01 0.301679710924E-01
0.309483397777E-01 0.317646148821E-01 0.326186941670E-01 0.335125544355E-01 0.344482822830E-01
0.354280835526E-01 0.364543418389E-01 0.375294924859E-01 0.386561676031E-01 0.398371591378E-01
0.410753556967E-01 0.423738802306E-01 0.437360347427E-01 0.451652704063E-01 0.466652725530E-01
0.482399624092E-01 0.498934420309E-01 0.516300997537E-01 0.534545677412E-01 0.553717643623E-01
0.573869038141E-01 0.595054977624E-01 0.617333975662E-01 0.640768238205E-01 0.665423375565E-01
0.691369324164E-01 0.718680440951E-01 0.747434678602E-01 0.777715799423E-01 0.809612451375E-01
0.843218068714E-01 0.878632235574E-01 0.915961919098E-01 0.955317657996E-01 0.996819738419E-01
0.104059410495E+00 0.108677558667E+00 0.113550751509E+00 0.118694009125E+00 0.124123562101E+00
0.129856352963E+00 0.135910725070E+00 0.142305909177E+00 0.149062372919E+00 0.156201887226E+00
0.163747683412E+00 0.171724270648E+00 0.180157855663E+00 0.189076184814E+00 0.198508756288E+00
0.208487008025E+00 0.219044218093E+00 0.230215862622E+00 0.242039644974E+00 0.254555573574E+00
0.267806271633E+00 0.281836963724E+00 0.296695778960E+00 0.312433876512E+00 0.329105665113E+00
0.346768934502E+00 0.365485178087E+00 0.385319738759E+00 0.406342299553E+00 0.428626319638E+00
0.452250811218E+00 0.477299133274E+00 0.503860065302E+00 0.532028116709E+00 0.561903690270E+00
0.593593578349E+00 0.627211198034E+00 0.662877454503E+00 0.700720535203E+00 0.740876913977E+00
0.783491674899E+00 0.828719021384E+00 0.876723053688E+00 0.927677946205E+00 0.981769171581E+00
0.103919370898E+01 0.110016096119E+01 0.116489360136E+01 0.123362833680E+01 0.130661661966E+01
0.138412586602E+01 0.146644018669E+01 0.155386160506E+01 0.164671104314E+01 0.174532941130E+01
0.185007923747E+01 0.196134535531E+01 0.207953691172E+01 0.220508839009E+01 0.233846140011E+01
0.248014627968E+01 0.263066369200E+01 0.279056681584E+01 0.296044277199E+01 0.314091518937E+01
0.333264611749E+01 0.353633838721E+01 0.375273804219E+01 0.398263660637E+01 0.422687458666E+01
0.448634348549E+01 0.476198914713E+01 0.505481485628E+01 0.536588521073E+01 0.569632846347E+01
0.604734168350E+01 0.642019328426E+01 0.681622831347E+01 0.723687181489E+01 0.768363431181E+01
0.815811524083E+01 0.866200956136E+01 0.919711174825E+01 0.976532184364E+01 0.103686508668E+02
0.110092276427E+02 0.116893036632E+02 0.124112613988E+02 0.131776195862E+02 0.139910413414E+02
0.148543415690E+02 0.157704940605E+02 0.167426403621E+02 0.177740977546E+02 0.188683678238E+02
0.200291458399E+02 0.212603296720E+02 0.225660297404E+02 0.239505785547E+02 0.254185412760E+02
0.269747259644E+02 0.286241940618E+02 0.303722720010E+02 0.322245613189E+02 0.341869521407E+02
0.362656310230E+02 0.384670962459E+02 0.407981680571E+02 0.432659994877E+02 0.458780892017E+02
0.486422929258E+02 0.515668348377E+02 0.546603175459E+02 0.579317349340E+02 0.613904801615E+02
0.650463580181E+02 0.689095912942E+02 0.729908305915E+02 0.773011621109E+02 0.818521105386E+02
0.866556486375E+02 0.917241956191E+02 0.970706219281E+02 0.102708246459E+03 0.108650834969E+03
0.114912594297E+03 0.121508163679E+03 0.128452604363E+03 0.135761383144E+03 0.143450355641E+03
0.151535742131E+03 0.160034099930E+03 0.168962291836E+03 0.178337447425E+03 0.188176919071E+03
0.198498232491E+03 0.209319028881E+03 0.220657000669E+03 0.232529819785E+03 0.244955056061E+03
0.257950088896E+03 0.271532008273E+03 0.285717504386E+03 0.300522754903E+03 0.315963285134E+03
0.332053838257E+03 0.348808220954E+03 0.366239132464E+03 0.384358000459E+03 0.403174789793E+03
0.422697798265E+03 0.442933458751E+03 0.463886103536E+03 0.485557742440E+03 0.507947812996E+03
0.531052932116E+03 0.554866632342E+03 0.579379095189E+03 0.604576875584E+03 0.630442628426E+03
0.656954821546E+03 0.684087465758E+03 0.711809833678E+03 0.740086192341E+03 0.768875546863E+03
0.798131392336E+03 0.827801489661E+03 0.857827658044E+03 0.888145600146E+03 0.918684755398E+03
0.949368191402E+03 0.980112541578E+03 0.101082798537E+04 0.104141828954E+04 0.107178090505E+04
0.110180713074E+04 0.113138235160E+04 0.116038634783E+04 0.118869368921E+04 0.121617421709E+04
0.124269360739E+04 0.126811403533E+04 0.129229492606E+04 0.131509380150E+04 0.133636722257E+04
0.135597181755E+04 0.137376540057E+04 0.138960817150E+04 0.140336398576E+04 0.141490169432E+04
0.142409653034E+04 0.143083154366E+04 0.143499905050E+04 0.143650210136E+04 0.143525592873E+04
0.143118937160E+04 0.142424624166E+04 0.141438661835E+04 0.140158804204E+04 0.138584658853E+04
0.136717779395E+04 0.134561741249E+04 0.132122198211E+04 0.129406917573E+04 0.126425792178E+04
0.123190827482E+04 0.119716102057E+04 0.116017700834E+04 0.112113619678E+04 0.108023641419E+04
0.103769182805E+04 0.993731131746E+03 0.948595453821E+03 0.902536005198E+03 0.855811483068E+03
0.808685257261E+03 0.761422372854E+03 0.714286418421E+03 0.667536262912E+03 0.621422839948E+03
0.576185893651E+03 0.532050870231E+03 0.489225992918E+03 0.447899597545E+03 0.408237796197E+03
0.370382528656E+03 0.334450064146E+03 0.300530043929E+03 0.268685226036E+03 0.238952207605E+03
0.211343498969E+03 0.185851228999E+03 0.162452188108E+03 0.141112750315E+03 0.121791110847E+03
0.104434777425E+03 0.889742185534E+02 0.753170557654E+02 0.633476452322E+02 0.529332849457E+02
0.439337166013E+02 0.362092956134E+02 0.296256559048E+02 0.240555383003E+02 0.193793213930E+02
0.154852579438E+02 0.122697443411E+02 0.963761240902E+01 0.750235296064E+01 0.578620179852E+01
0.442005835664E+01 0.334323785953E+01 0.250307632968E+01 0.185441692241E+01 0.135900892802E+01
0.984850381857E+00 0.705502792228E+00 0.499403133335E+00 0.349194330804E+00 0.241091269916E+00
0.164295078647E+00 0.110464301123E+00 0.732477230045E-01 0.478802256025E-01 0.308402279439E-01
0.195650888517E-01 0.122192971365E-01 0.750933655477E-02 0.453870368119E-02 0.269658352619E-02
0.157404513698E-02 0.902201484903E-03 0.507489172708E-03 0.279983567033E-03 0.151411198640E-03
0.802105783757E-04 0.415980630557E-04 0.211053671140E-04 0.104686890169E-04 0.507297848390E-05
0.239986650930E-05 0.110748150676E-05 0.498164580656E-06 0.218246379238E-06 0.930462196847E-07
0.385705455035E-07 0.155322268676E-07 0.607064880761E-08 0.230064087530E-08 0.844596878183E-09
0.300052065756E-09 0.103046733453E-09 0.341735409287E-10 0.109313728196E-10 0.336885124397E-11
0.999049233363E-12 0.284739053522E-12 0.778933982620E-13 0.204252292154E-13 0.512679043400E-14
0.123003166906E-14 0.281668714654E-15 0.614683195298E-16 0.127635706458E-16 0.251766102280E-17
0.470977863823E-18 0.834128701543E-19 0.139611967675E-19 0.220431009579E-20 0.327688784500E-21
0.457764137294E-22 0.599706635674E-23 0.735276399386E-24 0.841871972901E-25 0.898181817836E-26
0.890868262820E-27 0.819539719856E-28 0.697552702429E-29 0.547953332399E-30 0.396226358746E-31
0.263035065187E-32 0.159865238670E-33 0.887003495144E-35 0.447969335314E-36 0.205306373339E-37
0.851186687055E-39 0.318206326318E-40
mkinetic energy-density pseudized
0.242933787425E-06 0.258989864073E-06 0.276107125328E-06 0.294355707424E-06 0.313810382066E-06
0.334550862801E-06 0.356662131637E-06 0.380234787243E-06 0.405365416173E-06 0.432156988617E-06
0.460719280311E-06 0.491169322334E-06 0.523631880625E-06 0.558239967207E-06 0.595135385182E-06
0.634469309760E-06 0.676402907683E-06 0.721107997585E-06 0.768767754007E-06 0.819577457932E-06
0.873745296929E-06 0.931493218182E-06 0.993057837892E-06 0.105869141079E-05 0.112866286373E-05
0.120325889757E-05 0.128278516192E-05 0.136756750751E-05 0.145795332130E-05 0.155431294989E-05
0.165704121697E-05 0.176655904107E-05 0.188331516022E-05 0.200778797061E-05 0.214048748678E-05
0.228195743133E-05 0.243277746278E-05 0.259356555066E-05 0.276498050754E-05 0.294772468852E-05
0.314254686896E-05 0.335024531257E-05 0.357167104219E-05 0.380773132677E-05 0.405939339878E-05
0.432768841736E-05 0.461371569338E-05 0.491864719373E-05 0.524373234334E-05 0.559030314455E-05
0.595977963482E-05 0.635367570519E-05 0.677360530328E-05 0.722128904623E-05 0.769856127075E-05
0.820737754905E-05 0.874982270164E-05 0.932811933957E-05 0.994463697130E-05 0.106019017115E-04
0.113026066316E-04 0.120496227939E-04 0.128460110160E-04 0.136950344115E-04 0.146001717606E-04
0.155651317639E-04 0.165938682378E-04 0.176905963154E-04 0.188598097170E-04 0.201062991627E-04
0.214351720014E-04 0.228518731377E-04 0.243622073412E-04 0.259723630312E-04 0.276889376321E-04
0.295189646058E-04 0.314699422699E-04 0.335498645208E-04 0.357672535872E-04 0.381311949487E-04
0.406513745615E-04 0.433381185448E-04 0.462024354903E-04 0.492560615674E-04 0.525115086099E-04
0.559821153802E-04 0.596821022222E-04 0.636266293256E-04 0.678318588411E-04 0.723150211012E-04
0.770944852161E-04 0.821898343371E-04 0.876219458924E-04 0.934130771262E-04 0.995869562912E-04
0.106168879867E-03 0.113185816205E-03 0.120666516021E-03 0.128641630188E-03 0.137143835323E-03
0.146207967660E-03 0.155871165778E-03 0.166173022762E-03 0.177155748415E-03 0.188864342192E-03
0.201346777564E-03 0.214654198560E-03 0.228841129302E-03 0.243965697383E-03 0.260089872011E-03
0.277279717881E-03 0.295605665831E-03 0.315142801379E-03 0.335971172326E-03 0.358176116681E-03
0.381848612262E-03 0.407085649390E-03 0.433990628207E-03 0.462673782250E-03 0.493252630012E-03
0.525852456329E-03 0.560606825577E-03 0.597658128777E-03 0.637158166835E-03 0.679268772317E-03
0.724162472303E-03 0.772023195015E-03 0.823047023139E-03 0.877442996890E-03 0.935433970130E-03
0.997257523028E-03 0.106316693500E-02 0.113343222188E-02 0.120834124164E-02 0.128820087308E-02
0.137333827231E-02 0.146410221232E-02 0.156086451086E-02 0.166402155266E-02 0.177399591212E-02
0.189123808310E-02 0.201622832289E-02 0.214947861787E-02 0.229153477889E-02 0.244297867491E-02
0.260443061400E-02 0.277655188143E-02 0.296004744513E-02 0.315566883962E-02 0.336421724010E-02
0.358654673923E-02 0.382356783990E-02 0.407625117820E-02 0.434563149178E-02 0.463281184963E-02
0.493896816045E-02 0.526535397800E-02 0.561330562278E-02 0.598424764087E-02 0.637969862201E-02
0.680127740039E-02 0.725070966332E-02 0.772983499435E-02 0.824061437927E-02 0.878513820531E-02
0.936563478561E-02 0.998447944331E-02 0.106442041916E-01 0.113475080490E-01 0.120972680298E-01
0.128965508562E-01 0.137486254355E-01 0.146569761547E-01 0.156253170447E-01 0.166576068690E-01
0.177580651986E-01 0.189311895349E-01 0.201817735492E-01 0.215149265097E-01 0.229360939724E-01
0.244510798168E-01 0.260660697120E-01 0.277876561036E-01 0.296228648198E-01 0.315791833964E-01
0.336645912317E-01 0.358875916844E-01 0.382572462377E-01 0.407832108570E-01 0.434757746795E-01
0.463459011780E-01 0.494052719525E-01 0.526663333102E-01 0.561423458042E-01 0.598474369091E-01
0.637966570233E-01 0.680060389966E-01 0.724926613914E-01 0.772747156982E-01 0.823715777346E-01
0.878038834706E-01 0.935936095317E-01 0.997641586447E-01 0.106340450301E+00 0.113349016925E+00
0.120818105843E+00 0.128777787364E+00 0.137260069290E+00 0.146299018181E+00 0.155930887723E+00
0.166194254523E+00 0.177130161708E+00 0.188782270658E+00 0.201197021250E+00 0.214423800957E+00
0.228515123159E+00 0.243526815015E+00 0.259518215224E+00 0.276552381985E+00 0.294696311464E+00
0.314021167009E+00 0.334602519343E+00 0.356520597904E+00 0.379860553436E+00 0.404712731863E+00
0.431172959396E+00 0.459342838694E+00 0.489330055791E+00 0.521248697343E+00 0.555219577559E+00
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pspotential valence only
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-0.379789658056E+02 -0.371577579970E+02 -0.363384972642E+02 -0.355216049809E+02 -0.347074009332E+02
-0.338961613729E+02 -0.330881837015E+02 -0.322838503173E+02 -0.314836839549E+02 -0.306883864908E+02
-0.298988653613E+02 -0.291162209872E+02 -0.283417366413E+02 -0.275768340325E+02 -0.268230227561E+02
-0.260818408398E+02 -0.253547924009E+02 -0.246432867362E+02 -0.239485824283E+02 -0.232717393566E+02
-0.226135808533E+02 -0.219746677937E+02 -0.213552858717E+02 -0.207554467100E+02 -0.201749026405E+02
-0.196131739946E+02 -0.190695866871E+02 -0.185433169571E+02 -0.180334395474E+02 -0.175389754993E+02
-0.170589361410E+02 -0.165923606379E+02 -0.161383454990E+02 -0.156960654681E+02 -0.152647861295E+02
-0.148438692120E+02 -0.144327719526E+02 -0.140310420185E+02 -0.136383094263E+02 -0.132542767148E+02
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-0.956238582002E+01 -0.927323445724E+01
core charge-density (pseudized)
0.680655423365E-09 0.725641572739E-09 0.773600964596E-09 0.824730107660E-09 0.879238498384E-09
0.937349479347E-09 0.999301154371E-09 0.106534736413E-08 0.113575872624E-08 0.121082374407E-08
0.129084998888E-08 0.137616536006E-08 0.146711942862E-08 0.156408486960E-08 0.166745898898E-08
0.177766535168E-08 0.189515551701E-08 0.202041088893E-08 0.215394468853E-08 0.229630405692E-08
0.244807229706E-08 0.260987126380E-08 0.278236391187E-08 0.296625701223E-08 0.316230404807E-08
0.337130830202E-08 0.359412614763E-08 0.383167055817E-08 0.408491484753E-08 0.435489665820E-08
0.464272221296E-08 0.494957084744E-08 0.527669984241E-08 0.562544957529E-08 0.599724901223E-08
0.639362156314E-08 0.681619132370E-08 0.726668972992E-08 0.774696265252E-08 0.825897796016E-08
0.880483358261E-08 0.938676610676E-08 0.100071599408E-07 0.106685570840E-07 0.113736675425E-07
0.121253804330E-07 0.129267758206E-07 0.137811373394E-07 0.146919656461E-07 0.156629927645E-07
0.166981973761E-07 0.178018211230E-07 0.189783859870E-07 0.202327128184E-07 0.215699410884E-07
0.229955499479E-07 0.245153806772E-07 0.261356606205E-07 0.278630287010E-07 0.297045626236E-07
0.316678078750E-07 0.337608086398E-07 0.359921407609E-07 0.383709468778E-07 0.409069738877E-07
0.436106128814E-07 0.464929417201E-07 0.495657704248E-07 0.528416895668E-07 0.563341218552E-07
0.600573771349E-07 0.640267110188E-07 0.682583873954E-07 0.727697450678E-07 0.775792687963E-07
0.827066650370E-07 0.881729426855E-07 0.940004991575E-07 0.100213212158E-06 0.106836537516E-06
0.113897613485E-06 0.121425371938E-06 0.129450656906E-06 0.138006350962E-06 0.147127509944E-06
0.156851506590E-06 0.167218183670E-06 0.178270017224E-06 0.190052290604E-06 0.202613280005E-06
0.216004452271E-06 0.230280675763E-06 0.245500445163E-06 0.261726121146E-06 0.279024185878E-06
0.297465515407E-06 0.317125670056E-06 0.338085204001E-06 0.360429995314E-06 0.384251597816E-06
0.409647616182E-06 0.436722105830E-06 0.465585999250E-06 0.496357560490E-06 0.529162869689E-06
0.564136339626E-06 0.601421266397E-06 0.641170416497E-06 0.683546652678E-06 0.728723601185E-06
0.776886363065E-06 0.828232272488E-06 0.882971705178E-06 0.941328940256E-06 0.100354307904E-05
0.106986902453E-05 0.114057852567E-05 0.121596129054E-05 0.129632617312E-05 0.138200243849E-05
0.147334111161E-05 0.157071641518E-05 0.167452730252E-05 0.178519909173E-05 0.190318520777E-05
0.202896903965E-05 0.216306592032E-05 0.230602523727E-05 0.245843268262E-05 0.262091265180E-05
0.279413080063E-05 0.297879677137E-05 0.317566709868E-05 0.338554830757E-05 0.360930021594E-05
0.384783945510E-05 0.410214322280E-05 0.437325328409E-05 0.466228023621E-05 0.497040805507E-05
0.529889894187E-05 0.564909848953E-05 0.602244119016E-05 0.642045630594E-05 0.684477412734E-05
0.729713264433E-05 0.777938465760E-05 0.829350535885E-05 0.884160041108E-05 0.942591456159E-05
0.100488408230E-04 0.107129302593E-04 0.114209024173E-04 0.121756564448E-04 0.129802829424E-04
0.138380765944E-04 0.147525496332E-04 0.157274461895E-04 0.167667575864E-04 0.178747386415E-04
0.190559250400E-04 0.203151518517E-04 0.216575732639E-04 0.230886836131E-04 0.246143397969E-04
0.262407851583E-04 0.279746749383E-04 0.298231033983E-04 0.317936327207E-04 0.338943238050E-04
0.361337690812E-04 0.385211274706E-04 0.410661616363E-04 0.437792776673E-04 0.466715673579E-04
0.497548532456E-04 0.530417365892E-04 0.565456484733E-04 0.602809042408E-04 0.642627614675E-04
0.685074817037E-04 0.730323962245E-04 0.778559760424E-04 0.829979064541E-04 0.884791664075E-04
0.943221129929E-04 0.100550571381E-03 0.107189930551E-03 0.114267245161E-03 0.121811343960E-03
0.129852945127E-03 0.138424778976E-03 0.147561718479E-03 0.157300918069E-03 0.167681961246E-03
0.178747017500E-03 0.190541009111E-03 0.203111788417E-03 0.216510326162E-03 0.230790911566E-03
0.246011364805E-03 0.262233262597E-03 0.279522177644E-03 0.297947932694E-03 0.317584870034E-03
0.338512137249E-03 0.360813990100E-03 0.384580113432E-03 0.409905961023E-03 0.436893115323E-03
0.465649668047E-03 0.496290622615E-03 0.528938319422E-03 0.563722884960E-03 0.600782705767E-03
0.640264928227E-03 0.682325985165E-03 0.727132150179E-03 0.774860120604E-03 0.825697629925E-03
0.879844090362E-03 0.937511266261E-03 0.998923978765E-03 0.106432084208E-02 0.113395503140E-02
0.120809508246E-02 0.128702572199E-02 0.137104872867E-02 0.146048382286E-02 0.155566958380E-02
0.165696439167E-02 0.176474739161E-02 0.187941947594E-02 0.200140427978E-02 0.213114918441E-02
0.226912632133E-02 0.241583356873E-02 0.257179553038E-02 0.273756448524E-02 0.291372129399E-02
0.310087624632E-02 0.329966983032E-02 0.351077340217E-02 0.373488973100E-02 0.397275339029E-02
0.422513096256E-02 0.449282101976E-02 0.477665383641E-02 0.507749078661E-02 0.539622337006E-02
0.573377180461E-02 0.609108311565E-02 0.646912864392E-02 0.686890088431E-02 0.729140955832E-02
0.773767681229E-02 0.820873142232E-02 0.870560187496E-02 0.922930818049E-02 0.978085226298E-02
0.103612067587E-01 0.109713020417E-01 0.116120112844E-01 0.122841333480E-01 0.129883732919E-01
0.137253202817E-01 0.144954226725E-01 0.152989600493E-01 0.161360120087E-01 0.170064234864E-01
0.179097664579E-01 0.188452978780E-01 0.198119137802E-01 0.208080995245E-01 0.218318762803E-01
0.228807439482E-01 0.239516208771E-01 0.250407809209E-01 0.261437886059E-01 0.272554334580E-01
0.283696648654E-01 0.294795292383E-01 0.305771116751E-01 0.316534848547E-01 0.326986684502E-01
0.337016029989E-01 0.346501428490E-01 0.355310735372E-01 0.363301596914E-01 0.370322302804E-01
0.376213086872E-01 0.380807956058E-01 0.383937130609E-01 0.385430178178E-01 0.385119919395E-01
0.382847170908E-01 0.378466371795E-01 0.371852108168E-01 0.362906506140E-01 0.351567402099E-01
0.337817118604E-01 0.321691571353E-01 0.303289305618E-01 0.282779908182E-01 0.260411064303E-01
0.236513332426E-01 0.211501500302E-01 0.185871178814E-01 0.160189105124E-01 0.135075495444E-01
0.111176750989E-01 0.891269325872E-02 0.694967463079E-02 0.527294027830E-02 0.390637125059E-02
0.284462447136E-02 0.204634105555E-02 0.145460472883E-02 0.102133087181E-02 0.708073371823E-03
0.484519558958E-03 0.327108147341E-03 0.217790418137E-03 0.142944771955E-03 0.924461358421E-04
0.588847724706E-04 0.369238866702E-04 0.227819974745E-04 0.138241719848E-04 0.824565667318E-05
0.483190804996E-05 0.278022714905E-05 0.156986819816E-05 0.869385578152E-06 0.471916061192E-06
0.250927600539E-06 0.130611975426E-06 0.665087883488E-07 0.331083796014E-07 0.161009521940E-07
0.764367183337E-08 0.353965782606E-08 0.159768325477E-08 0.702329008374E-09 0.300434573515E-09
0.124952631311E-09 0.504825516273E-10 0.197942287197E-10 0.752531117071E-11 0.277122464384E-11
0.987502501209E-12 0.340146596908E-12 0.113131008036E-12 0.362906131860E-13 0.112149279727E-13
0.333474817006E-14 0.952907632269E-15 0.261335374456E-15 0.686949545635E-16 0.172834778617E-16
0.415621394002E-17 0.953862737148E-18 0.208610125967E-18 0.434075915325E-19 0.857974812426E-20
0.160819058566E-20 0.285369383433E-21 0.478534578100E-22 0.756937854171E-23 0.112726955183E-23
0.157750098174E-24 0.207020098419E-25 0.254246621267E-26 0.291586617747E-27 0.311594459329E-28
0.309549927396E-29 0.285211910372E-30 0.243133423243E-31 0.191280930878E-32 0.138523480089E-33
0.920954428784E-35 0.560553051251E-36 0.311473608922E-37 0.157533893086E-38 0.723029790652E-40
0.300197305477E-41 0.112388359667E-42
pseudo wavefunction
0.717870221570E-04 0.741213570279E-04 0.765315986450E-04 0.790202153064E-04 0.815897555729E-04
0.842428508782E-04 0.869822182238E-04 0.898106629610E-04 0.927310816645E-04 0.957464650981E-04
0.988599012779E-04 0.102074578634E-03 0.105393789278E-03 0.108820932371E-03 0.112359517606E-03
0.116013168805E-03 0.119785627624E-03 0.123680757392E-03 0.127702547062E-03 0.131855115297E-03
0.136142714689E-03 0.140569736116E-03 0.145140713234E-03 0.149860327122E-03 0.154733411077E-03
0.159764955563E-03 0.164960113321E-03 0.170324204645E-03 0.175862722833E-03 0.181581339813E-03
0.187485911945E-03 0.193582486029E-03 0.199877305487E-03 0.206376816765E-03 0.213087675929E-03
0.220016755484E-03 0.227171151412E-03 0.234558190439E-03 0.242185437538E-03 0.250060703674E-03
0.258192053808E-03 0.266587815149E-03 0.275256585691E-03 0.284207243009E-03 0.293448953358E-03
0.302991181053E-03 0.312843698168E-03 0.323016594538E-03 0.333520288095E-03 0.344365535535E-03
0.355563443337E-03 0.367125479132E-03 0.379063483451E-03 0.391389681850E-03 0.404116697426E-03
0.417257563750E-03 0.430825738211E-03 0.444835115799E-03 0.459300043332E-03 0.474235334152E-03
0.489656283293E-03 0.505578683143E-03 0.522018839620E-03 0.538993588868E-03 0.556520314500E-03
0.574616965399E-03 0.593302074102E-03 0.612594775772E-03 0.632514827803E-03 0.653082630046E-03
0.674319245704E-03 0.696246422899E-03 0.718886616948E-03 0.742263013355E-03 0.766399551556E-03
0.791320949436E-03 0.817052728641E-03 0.843621240714E-03 0.871053694078E-03 0.899378181907E-03
0.928623710885E-03 0.958820230921E-03 0.989998665811E-03 0.102219094491E-02 0.105543003584E-02
0.108974997822E-02 0.112518591856E-02 0.116177414623E-02 0.119955213064E-02 0.123855855960E-02
0.127883337892E-02 0.132041783337E-02 0.136335450884E-02 0.140768737603E-02 0.145346183542E-02
0.150072476379E-02 0.154952456220E-02 0.159991120560E-02 0.165193629393E-02 0.170565310505E-02
0.176111664923E-02 0.181838372549E-02 0.187751297980E-02 0.193856496511E-02 0.200160220334E-02
0.206668924941E-02 0.213389275739E-02 0.220328154868E-02 0.227492668251E-02 0.234890152874E-02
0.242528184293E-02 0.250414584394E-02 0.258557429402E-02 0.266965058149E-02 0.275646080614E-02
0.284609386739E-02 0.293864155529E-02 0.303419864454E-02 0.313286299147E-02 0.323473563430E-02
0.333992089653E-02 0.344852649379E-02 0.356066364408E-02 0.367644718168E-02 0.379599567467E-02
0.391943154634E-02 0.404688120051E-02 0.417847515092E-02 0.431434815486E-02 0.445463935109E-02
0.459949240227E-02 0.474905564202E-02 0.490348222673E-02 0.506293029235E-02 0.522756311621E-02
0.539754928412E-02 0.557306286293E-02 0.575428357865E-02 0.594139700035E-02 0.613459473007E-02
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ae wavefunction
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pseudo wavefunction
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0.000000000000E+00 0.000000000000E+00
ae wavefunction
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0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.563540864181E-08 0.600786631603E-08 0.640494061124E-08 0.682825849897E-08 0.727955448117E-08
0.776067769720E-08 0.827359950047E-08 0.882042153586E-08 0.940338435099E-08 0.100248765766E-07
0.106874447140E-07 0.113938035684E-07 0.121468473735E-07 0.129496616495E-07 0.138055358462E-07
0.147179768209E-07 0.156907232076E-07 0.167277607355E-07 0.178333385603E-07 0.190119866744E-07
0.202685344684E-07 0.216081305189E-07 0.230362636840E-07 0.245587855939E-07 0.261819346270E-07
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0.728986146632E-07 0.777166588180E-07 0.828531390472E-07 0.883291015519E-07 0.941669835268E-07
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0.885790895608E-05 0.944334712303E-05 0.100674779909E-04 0.107328588104E-04 0.114422158416E-04
0.121984555226E-04 0.130046763778E-04 0.138641817117E-04 0.147804931427E-04 0.157573650301E-04
0.167987998555E-04 0.179090646197E-04 0.190927083236E-04 0.203545806044E-04 0.216998516021E-04
0.231340331402E-04 0.246630013047E-04 0.262930205155E-04 0.280307691881E-04 0.298833670911E-04
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0.438728756096E-04 0.467724831685E-04 0.498637250954E-04 0.531592659205E-04 0.566726070607E-04
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0.299223490945E-03 0.318997282676E-03 0.340077615830E-03 0.362550794268E-03 0.386508819249E-03
0.412049765072E-03 0.439278179435E-03 0.468305510103E-03 0.499250559624E-03 0.532239969909E-03
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0.781325238632E-03 0.832947122605E-03 0.887978393930E-03 0.946644055911E-03 0.100918393764E-02
0.107585366772E-02 0.114692571143E-02 0.122269047560E-02 0.130345748531E-02 0.138955663718E-02
0.148133953409E-02 0.157918090654E-02 0.168348012603E-02 0.179466281658E-02 0.191318257027E-02
0.203952277360E-02 0.217419855148E-02 0.231775883631E-02 0.247078856992E-02 0.263391104659E-02
0.280779040588E-02 0.299313428461E-02 0.319069663749E-02 0.340128073689E-02 0.362574236248E-02
0.386499319220E-02 0.412000440650E-02 0.439181051857E-02 0.468151344377E-02 0.499028682227E-02
0.531938060933E-02 0.567012594866E-02 0.604394034467E-02 0.644233315037E-02 0.686691138804E-02
0.731938592082E-02 0.780157799379E-02 0.831542616366E-02 0.886299363705E-02 0.944647603760E-02
0.100682096227E-01 0.107306799709E-01 0.114365311621E-01 0.121885754702E-01 0.129898035926E-01
0.138433954350E-01 0.147527314741E-01 0.157214047174E-01 0.167532332798E-01 0.178522735939E-01
0.190228342703E-01 0.202694906209E-01 0.215970998561E-01 0.230108169619E-01 0.245161112602E-01
0.261187836481E-01 0.278249845082E-01 0.296412322723E-01 0.315744326123E-01 0.336318982232E-01
0.358213691494E-01 0.381510335918E-01 0.406295491177E-01 0.432660641750E-01 0.460702397936E-01
0.490522713293E-01 0.522229100787E-01 0.555934845620E-01 0.591759212344E-01 0.629827643447E-01
0.670271946152E-01 0.713230463635E-01 0.758848226312E-01 0.807277078176E-01 0.858675772448E-01
0.913210030033E-01 0.971052553355E-01 0.103238298722E+00 0.109738781726E+00 0.116626019541E+00
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0.819035465466E+00 0.798831331209E+00 0.777721981635E+00 0.755787934675E+00 0.733113356044E+00
0.709785512647E+00 0.685894167526E+00 0.661530910292E+00 0.636788426821E+00 0.611759717633E+00
0.586537281953E+00 0.561212291287E+00 0.535873781638E+00 0.510607896146E+00 0.485497205586E+00
0.460620154111E+00 0.436050597673E+00 0.411857513539E+00 0.388104828742E+00 0.364851377592E+00
0.342150965540E+00 0.320052513938E+00 0.298600256424E+00 0.277833956542E+00 0.257789117684E+00
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0.154154785745E+00 0.139818928254E+00 0.126344179934E+00 0.113728915592E+00 0.101966857495E+00
0.910470410839E-01 0.809538624583E-01 0.716672177710E-01 0.631627377902E-01 0.554121142439E-01
0.483835088475E-01 0.420420314569E-01 0.363502707625E-01 0.312688593333E-01 0.267570544913E-01
0.227733172285E-01 0.192758729338E-01 0.162232398193E-01 0.135747134141E-01 0.112907981381E-01
0.933357961775E-02 0.766703395852E-02 0.625727254179E-02 0.507272301874E-02 0.408424898420E-02
0.326521231213E-02 0.259148331194E-02
ae wavefunction
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0.470183105872E-07 0.499359582279E-07 0.530191141352E-07 0.562781638537E-07 0.597241132906E-07
0.633686291385E-07 0.672240815764E-07 0.713035898076E-07 0.756210705151E-07 0.801912892549E-07
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0.152400583275E-06 0.161550852750E-06 0.171253517581E-06 0.181542932826E-06 0.192455619674E-06
0.204030404779E-06 0.216308571060E-06 0.229334015078E-06 0.243153416083E-06 0.257816417222E-06
0.273375816871E-06 0.289887772138E-06 0.307412018887E-06 0.326012101534E-06 0.345755622003E-06
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0.492595919541E-06 0.522637026049E-06 0.554543957425E-06 0.588435006848E-06 0.624436085467E-06
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0.113516770433E-02 0.120855105852E-02 0.128663991354E-02 0.136973165085E-02 0.145814199728E-02
0.155220611170E-02 0.165227973161E-02 0.175874038246E-02 0.187198865268E-02 0.199244953728E-02
0.212057385340E-02 0.225683973077E-02 0.240175418038E-02 0.255585474482E-02 0.271971123347E-02
0.289392754615E-02 0.307914358853E-02 0.327603728299E-02 0.348532667828E-02 0.370777216155E-02
0.394417877621E-02 0.419539864910E-02 0.446233353024E-02 0.474593744862E-02 0.504721948688E-02
0.536724667827E-02 0.570714702827E-02 0.606811266380E-02 0.645140311210E-02 0.685834871134E-02
0.729035415445E-02 0.774890216752E-02 0.823555732329E-02 0.875196998966E-02 0.929988041327E-02
0.988112293607E-02 0.104976303435E-01 0.111514383409E-01 0.118446901545E-01 0.125796412519E-01
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0.323635708125E-01 0.342858192811E-01 0.363153664754E-01 0.384575646690E-01 0.407179746533E-01
0.431023683736E-01 0.456167309988E-01 0.482672623522E-01 0.510603776234E-01 0.540027072802E-01
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0.751881527367E-01 0.793782441592E-01 0.837779931847E-01 0.883957833004E-01 0.932401461192E-01
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0.208757177785E+00 0.218785714709E+00 0.229188883527E+00 0.239971890013E+00 0.251139222087E+00
0.262694573450E+00 0.274640764784E+00 0.286979662805E+00 0.299712097432E+00 0.312837777352E+00
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0.908735290203E+00 0.920455037628E+00 0.931186537640E+00 0.940864978815E+00 0.949428531581E+00
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0.819035465466E+00 0.798831331209E+00 0.777721981635E+00 0.755787934675E+00 0.733113356044E+00
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0.342150965540E+00 0.320052513938E+00 0.298600256424E+00 0.277833956542E+00 0.257789117684E+00
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0.910470410839E-01 0.809538624583E-01 0.716672177710E-01 0.631627377902E-01 0.554121142439E-01
0.483835088475E-01 0.420420314569E-01 0.363502707625E-01 0.312688593333E-01 0.267570544913E-01
0.227733172285E-01 0.192758729338E-01 0.162232398193E-01 0.135747134141E-01 0.112907981381E-01
0.933357961775E-02 0.766703395852E-02 0.625727254179E-02 0.507272301874E-02 0.408424898420E-02
0.326521231213E-02 0.259148331194E-02
pseudo wavefunction
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ae wavefunction
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End of Dataset
PAW_PBE Ru 04Feb2005
8.00000000000000
parameters from PSCTR are:
VRHFIN =Ru: s1 d7
LEXCH = PE
EATOM = 454.8837 eV, 33.4330 Ry
TITEL = PAW_PBE Ru 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.170 partial core radius
POMASS = 101.070; ZVAL = 8.000 mass and valenz
RCORE = 2.700 outmost cutoff radius
RWIGS = 2.650; RWIGS = 1.402 wigner-seitz radius (au A)
ENMAX = 213.271; ENMIN = 159.953 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 333.494
DEXC = 0.000
RMAX = 2.758 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.865 radius for radial grids
RDEPT = 2.250 core radius for aug-charge
Atomic configuration
12 entries
n l j E occ.
1 0 0.50 -21933.2693 2.0000
2 0 0.50 -3153.4097 2.0000
2 1 1.50 -2823.9548 6.0000
3 0 0.50 -555.3323 2.0000
3 1 1.50 -447.1024 6.0000
3 2 2.50 -273.0570 10.0000
4 0 0.50 -76.3589 2.0000
4 1 1.50 -46.4050 6.0000
4 2 2.50 -5.2029 7.0000
5 0 0.50 -4.2392 1.0000
5 1 0.50 -1.3606 0.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -5.2028939 23 2.600
2 -6.5634765 23 2.600
0 -4.2392259 23 2.700
0 27.2116520 23 2.700
1 -4.0817478 23 2.700
1 27.2116520 23 2.700
3 -5.4423304 23 2.600
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
123. 120. 119. 116. 115. 112. 109. 107.
104. 101. 98.8 95.2 91.6 87.9 84.2 80.4
76.6 72.8 69.1 63.5 59.8 56.2 51.0 47.6
44.3 39.6 35.1 32.3 28.3 24.7 21.3 18.3
15.6 13.1 11.0 9.07 6.94 5.60 4.13 3.24
2.30 1.58 1.06 0.683 0.426 0.257 0.151 0.788E-01
0.511E-01 0.371E-01 0.339E-01 0.338E-01 0.331E-01 0.306E-01 0.254E-01 0.201E-01
0.149E-01 0.975E-02 0.622E-02 0.427E-02 0.347E-02 0.329E-02 0.327E-02 0.310E-02
0.273E-02 0.214E-02 0.153E-02 0.105E-02 0.747E-03 0.654E-03 0.640E-03 0.620E-03
0.546E-03 0.429E-03 0.298E-03 0.221E-03 0.185E-03 0.181E-03 0.173E-03 0.149E-03
0.111E-03 0.797E-04 0.663E-04 0.644E-04 0.611E-04 0.499E-04 0.366E-04 0.284E-04
0.271E-04 0.261E-04 0.211E-04 0.157E-04 0.130E-04 0.128E-04 0.114E-04 0.856E-05
0.682E-05 0.667E-05 0.595E-05 0.452E-05
END of PSCTR-controll parameters
local part
69.9198615774202
0.57352320E+02 0.57354202E+02 0.57375164E+02 0.57410035E+02 0.57458715E+02
0.57521060E+02 0.57596877E+02 0.57685921E+02 0.57787892E+02 0.57902430E+02
0.58029118E+02 0.58167478E+02 0.58316974E+02 0.58477015E+02 0.58646957E+02
0.58826109E+02 0.59013739E+02 0.59209073E+02 0.59411303E+02 0.59619588E+02
0.59833057E+02 0.60050811E+02 0.60271925E+02 0.60495447E+02 0.60720401E+02
0.60945787E+02 0.61170585E+02 0.61393756E+02 0.61614245E+02 0.61830983E+02
0.62042891E+02 0.62248885E+02 0.62447878E+02 0.62638784E+02 0.62820519E+02
0.62992008E+02 0.63152183E+02 0.63299993E+02 0.63434397E+02 0.63554376E+02
0.63658932E+02 0.63747089E+02 0.63817902E+02 0.63870455E+02 0.63903866E+02
0.63917292E+02 0.63909930E+02 0.63881020E+02 0.63829847E+02 0.63755748E+02
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0.25543235E+02 0.24921623E+02 0.24318455E+02 0.23733978E+02 0.23168376E+02
0.22621771E+02 0.22094225E+02 0.21585740E+02 0.21096258E+02 0.20625667E+02
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0.13663585E+02 0.13525222E+02 0.13390721E+02 0.13259563E+02 0.13131258E+02
0.13005341E+02 0.12881380E+02 0.12758971E+02 0.12637743E+02 0.12517354E+02
0.12397497E+02 0.12277896E+02 0.12158309E+02 0.12038524E+02 0.11918361E+02
0.11797674E+02 0.11676343E+02 0.11554283E+02 0.11431432E+02 0.11307759E+02
0.11183260E+02 0.11057953E+02 0.10931880E+02 0.10805105E+02 0.10677713E+02
0.10549805E+02 0.10421500E+02 0.10292930E+02 0.10164240E+02 0.10035587E+02
0.99071342E+01 0.97790541E+01 0.96515228E+01 0.95247202E+01 0.93988274E+01
0.92740252E+01 0.91504925E+01 0.90284046E+01 0.89079316E+01 0.87892372E+01
0.86724772E+01 0.85577985E+01 0.84453378E+01 0.83352208E+01 0.82275614E+01
0.81224607E+01 0.80200067E+01 0.79202737E+01 0.78233218E+01 0.77291970E+01
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0.54812114E+01 0.54353658E+01 0.53890997E+01 0.53424390E+01 0.52954169E+01
0.52480734E+01 0.52004549E+01 0.51526132E+01 0.51046053E+01 0.50564927E+01
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0.37295484E+01 0.37084924E+01 0.36879522E+01 0.36678683E+01 0.36481811E+01
0.36288308E+01 0.36097587E+01 0.35909069E+01 0.35722191E+01 0.35536410E+01
0.35351205E+01 0.35166084E+01 0.34980582E+01 0.34794269E+01 0.34606752E+01
0.34417674E+01 0.34226720E+01 0.34033616E+01 0.33838132E+01 0.33640080E+01
0.33439317E+01 0.33235746E+01 0.33029311E+01 0.32820003E+01 0.32607852E+01
0.32392930E+01 0.32175351E+01 0.31955264E+01 0.31732854E+01 0.31508340E+01
0.31281971E+01 0.31054022E+01 0.30824796E+01 0.30594613E+01 0.30363814E+01
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0.29769926E+00 0.29714963E+00 0.29661351E+00 0.29609032E+00 0.29557935E+00
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.19380070E-04 0.21392488E-04 0.23226964E-04 0.24875037E-04 0.26329611E-04
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0.16551629E-05 0.14795497E-05 0.12965288E-05 0.11073731E-05 0.91337952E-06
0.71586004E-06 0.51613326E-06 0.31551578E-06 0.11531377E-06 -0.83185288E-07
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atomic pseudo charge-density
0.80000000E+01 0.79911627E+01 0.79647494E+01 0.79210527E+01 0.78605514E+01
0.77838965E+01 0.76918941E+01 0.75854840E+01 0.74657161E+01 0.73337254E+01
0.71907067E+01 0.70378898E+01 0.68765165E+01 0.67078192E+01 0.65330022E+01
0.63532265E+01 0.61695965E+01 0.59831505E+01 0.57948539E+01 0.56055945E+01
0.54161807E+01 0.52273414E+01 0.50397271E+01 0.48539132E+01 0.46704033E+01
0.44896335E+01 0.43119778E+01 0.41377524E+01 0.39672214E+01 0.38006015E+01
0.36380667E+01 0.34797534E+01 0.33257643E+01 0.31761722E+01 0.30310244E+01
0.28903451E+01 0.27541389E+01 0.26223935E+01 0.24950817E+01 0.23721639E+01
0.22535898E+01 0.21392999E+01 0.20292273E+01 0.19232987E+01 0.18214355E+01
0.17235547E+01 0.16295701E+01 0.15393926E+01 0.14529311E+01 0.13700930E+01
0.12907844E+01 0.12149112E+01 0.11423784E+01 0.10730915E+01 0.10069559E+01
0.94387770E+00 0.88376355E+00 0.82652095E+00 0.77205834E+00 0.72028524E+00
0.67111235E+00 0.62445162E+00 0.58021631E+00 0.53832107E+00 0.49868198E+00
0.46121658E+00 0.42584391E+00 0.39248456E+00 0.36106066E+00 0.33149591E+00
0.30371562E+00 0.27764667E+00 0.25321758E+00 0.23035850E+00 0.20900116E+00
0.18907899E+00 0.17052700E+00 0.15328186E+00 0.13728190E+00 0.12246706E+00
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0.22178819E-01 0.17492937E-01 0.13358491E-01 0.97377027E-02 0.65942920E-02
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0.13727782E-01 0.13844866E-01 0.13912368E-01 0.13931878E-01 0.13905176E-01
0.13834207E-01 0.13721062E-01 0.13567954E-01 0.13377199E-01 0.13151196E-01
0.12892411E-01 0.12603356E-01 0.12286575E-01 0.11944627E-01 0.11580073E-01
0.11195460E-01 0.10793311E-01 0.10376111E-01 0.99462966E-02 0.95062466E-02
0.90582726E-02 0.86046107E-02 0.81474139E-02 0.76887461E-02 0.72305760E-02
0.67747723E-02 0.63230996E-02 0.58772149E-02 0.54386651E-02 0.50088849E-02
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0.11570578E-02 0.90349667E-03 0.66730573E-03 0.44845215E-03 0.24682235E-03
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0.21296716E-03 0.24273658E-03 0.26906974E-03 0.29194957E-03 0.31138469E-03
0.32740798E-03 0.34007499E-03 0.34946238E-03 0.35566628E-03 0.35880060E-03
0.35899537E-03 0.35639498E-03 0.35115654E-03 0.34344812E-03 0.33344708E-03
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0.60340490E-04 0.65686280E-04 0.70357903E-04 0.74343485E-04 0.77636509E-04
0.80235677E-04 0.82144754E-04 0.83372371E-04 0.83931809E-04 0.83840752E-04
0.83121019E-04 0.81798280E-04 0.79901747E-04 0.77463857E-04 0.74519940E-04
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0.48485255E-04 0.43158180E-04 0.37669916E-04 0.32066103E-04 0.26391826E-04
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0.14741522E-04 0.17172611E-04 0.19410748E-04 0.21444073E-04 0.23262547E-04
0.24857978E-04 0.26224036E-04 0.27356255E-04 0.28252017E-04 0.28910528E-04
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0.21920225E-04 0.20247539E-04 0.18461230E-04 0.16577510E-04 0.14612932E-04
0.12584258E-04 0.10508334E-04 0.84019577E-05 0.62817609E-05 0.41640865E-05
0.20648753E-05 -0.44285280E-09 -0.20170521E-05 -0.39708459E-05 -0.58485160E-05
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0.39713652E-05 0.51660267E-05 0.62955134E-05 0.73525993E-05 0.83307593E-05
0.92242032E-05 0.10027905E-04 0.10737622E-04 0.11349917E-04 0.11862159E-04
0.12272533E-04 0.12580033E-04 0.12784457E-04 0.12886388E-04 0.12887174E-04
0.12788905E-04 0.12594379E-04 0.12307070E-04 0.11931084E-04 0.11471117E-04
0.10932408E-04 0.10320689E-04 0.96421300E-05 0.89032831E-05 0.81110279E-05
0.72725111E-05 0.63950871E-05 0.54862586E-05 0.45536168E-05 0.36047817E-05
0.26473445E-05 0.16888101E-05 0.73654197E-06 -0.20229043E-06 -0.11207627E-05
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13.9839723154840 T
Non local Part
2 2 1.45945571344594
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22.3479059346988
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-0.79035357E+02 -0.75526768E+02 -0.71659444E+02 -0.67453140E+02 -0.62930768E+02
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-0.17074459E+01 0.38475779E+01 0.92057442E+01 0.14321922E+02 0.19152473E+02
0.23655826E+02 0.27793062E+02 0.31528508E+02 0.34830309E+02 0.37670992E+02
0.40027999E+02 0.41884179E+02 0.43228226E+02 0.44055058E+02 0.44366122E+02
0.44169635E+02 0.43480711E+02 0.42321410E+02 0.40720712E+02 0.38714346E+02
0.36344575E+02 0.33659861E+02 0.30714428E+02 0.27567807E+02 0.24284210E+02
0.20931964E+02 0.17582770E+02 0.14311041E+02 0.11193113E+02 0.83065158E+01
0.57292070E+01 0.35388548E+01 0.18117574E+01 0.62230917E+00 0.54381738E-01
-0.29545954E-02 -0.49093710E-03 0.19038158E-03 -0.28224625E-04 0.00000000E+00
Non local Part
0 2 1.45945571344594
4.09238472852947 -9.94617295190773 -9.94617295190773
27.6476165423498
Reciprocal Space Part
0.19551362E+02 0.19380085E+02 0.18869173E+02 0.18027321E+02 0.16868835E+02
0.15413345E+02 0.13685423E+02 0.11714106E+02 0.95323237E+01 0.71762699E+01
0.46847018E+01 0.20982026E+01 -0.54158511E+00 -0.31927380E+01 -0.58138243E+01
-0.83646561E+01 -0.10807004E+02 -0.13105262E+02 -0.15227048E+02 -0.17143726E+02
-0.18830849E+02 -0.20268503E+02 -0.21441560E+02 -0.22339820E+02 -0.22958064E+02
-0.23295995E+02 -0.23358092E+02 -0.23153364E+02 -0.22695032E+02 -0.22000126E+02
-0.21089027E+02 -0.19984958E+02 -0.18713429E+02 -0.17301662E+02 -0.15778008E+02
-0.14171356E+02 -0.12510559E+02 -0.10823892E+02 -0.91385316E+01 -0.74801000E+01
-0.58722472E+01 -0.43363024E+01 -0.28909892E+01 -0.15522098E+01 -0.33289908E+00
0.75705012E+00 0.17107938E+01 0.25244784E+01 0.31971222E+01 0.37304418E+01
0.41286319E+01 0.43981046E+01 0.45471972E+01 0.45858576E+01 0.45253146E+01
0.43777431E+01 0.41559316E+01 0.38729591E+01 0.35418900E+01 0.31754919E+01
0.27859812E+01 0.23848019E+01 0.19824399E+01 0.15882743E+01 0.12104678E+01
0.85589501E+00 0.53010817E+00 0.23733766E+00 -0.19474718E-01 -0.23861383E+00
-0.41950418E+00 -0.56260228E+00 -0.66927296E+00 -0.74165416E+00 -0.78251498E+00
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-0.17117209E+00 -0.10303944E+00 -0.42138360E-01 0.10755337E-01 0.55231993E-01
0.91210643E-01 0.11889553E+00 0.13872877E+00 0.15134110E+00 0.15750272E+00
0.15807581E+00 0.15397020E+00 0.14610346E+00 0.13536626E+00 0.12259358E+00
Real Space Part
-0.26825320E+02 -0.26830245E+02 -0.26844900E+02 -0.26868935E+02 -0.26901767E+02
-0.26942587E+02 -0.26990359E+02 -0.27043835E+02 -0.27101556E+02 -0.27161867E+02
-0.27222922E+02 -0.27282702E+02 -0.27339022E+02 -0.27389553E+02 -0.27431832E+02
-0.27463283E+02 -0.27481233E+02 -0.27482932E+02 -0.27465575E+02 -0.27426320E+02
-0.27362315E+02 -0.27270715E+02 -0.27148713E+02 -0.26993559E+02 -0.26802585E+02
-0.26573234E+02 -0.26303085E+02 -0.25989874E+02 -0.25631527E+02 -0.25226180E+02
-0.24772208E+02 -0.24268249E+02 -0.23713227E+02 -0.23106380E+02 -0.22447277E+02
-0.21735842E+02 -0.20972374E+02 -0.20157565E+02 -0.19292514E+02 -0.18378743E+02
-0.17418204E+02 -0.16413291E+02 -0.15366841E+02 -0.14282133E+02 -0.13162891E+02
-0.12013269E+02 -0.10837840E+02 -0.96415803E+01 -0.84298432E+01 -0.72083319E+01
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0.84231287E+01 0.88556155E+01 0.92007127E+01 0.94579273E+01 0.96277035E+01
0.97114423E+01 0.97115069E+01 0.96312111E+01 0.94747932E+01 0.92473728E+01
0.89548936E+01 0.86040479E+01 0.82021894E+01 0.77572354E+01 0.72775535E+01
0.67718460E+01 0.62490252E+01 0.57180853E+01 0.51879781E+01 0.46674856E+01
0.41651022E+01 0.36889220E+01 0.32465355E+01 0.28449402E+01 0.24904558E+01
0.21886721E+01 0.19445277E+01 0.17612046E+01 0.16406772E+01 0.16193341E+01
0.13278313E+01 0.90183365E+00 0.49395066E+00 0.59676818E-01 0.00000000E+00
Reciprocal Space Part
0.47598725E+00 0.42145545E+00 0.25889605E+00 -0.86041002E-02 -0.37597051E+00
-0.83624473E+00 -0.13807262E+01 -0.19991494E+01 -0.26798912E+01 -0.34102063E+01
-0.41764816E+01 -0.49645085E+01 -0.57597630E+01 -0.65476903E+01 -0.73139865E+01
-0.80448718E+01 -0.87273486E+01 -0.93494412E+01 -0.99004099E+01 -0.10370936E+02
-0.10753277E+02 -0.11041383E+02 -0.11230977E+02 -0.11319604E+02 -0.11306631E+02
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-0.92743972E+01 -0.86706364E+01 -0.80152982E+01 -0.73190999E+01 -0.65930604E+01
-0.58482793E+01 -0.50957226E+01 -0.43460189E+01 -0.36092712E+01 -0.28948872E+01
-0.22114311E+01 -0.15664998E+01 -0.96662434E+00 -0.41719871E+00 0.77564496E-01
0.51465122E+00 0.89223704E+00 0.12096536E+01 0.14673324E+01 0.16667282E+01
0.18102251E+01 0.19010280E+01 0.19430430E+01 0.19407502E+01 0.18990716E+01
0.18232384E+01 0.17186600E+01 0.15907980E+01 0.14450483E+01 0.12866323E+01
0.11205008E+01 0.95125051E+00 0.78305578E+00 0.61961481E+00 0.46411157E+00
0.31919278E+00 0.18695955E+00 0.68972744E-01 -0.33729097E-01 -0.12060070E+00
-0.19155149E+00 -0.24689932E+00 -0.28731822E+00 -0.31378217E+00 -0.32750655E+00
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0.40999425E-01 0.51609621E-01 0.59010868E-01 0.63481300E-01 0.65352630E-01
0.64990780E-01 0.62777892E-01 0.59096207E-01 0.54314163E-01 0.48774945E-01
Real Space Part
-0.13644453E+02 -0.13646192E+02 -0.13651358E+02 -0.13659806E+02 -0.13671292E+02
-0.13685478E+02 -0.13701933E+02 -0.13720134E+02 -0.13739474E+02 -0.13759260E+02
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0.33917229E+01 0.34378400E+01 0.34494605E+01 0.34282003E+01 0.33760465E+01
0.32953346E+01 0.31887188E+01 0.30591372E+01 0.29097724E+01 0.27440060E+01
0.25653713E+01 0.23775024E+01 0.21840820E+01 0.19887898E+01 0.17952502E+01
0.16069835E+01 0.14273584E+01 0.12595492E+01 0.11064981E+01 0.97087898E+00
0.85507492E+00 0.76120704E+00 0.69069731E+00 0.64448299E+00 0.63704295E+00
0.52303809E+00 0.35566481E+00 0.19502533E+00 0.23579092E-01 0.00000000E+00
Non local Part
1 2 1.45945571344594
7.51944323674041 11.6324756397673 11.6324756397673
18.7391060389952
Reciprocal Space Part
0.00000000E+00 0.76574962E+00 0.15098637E+01 0.22111826E+01 0.28494877E+01
0.34059448E+01 0.38635155E+01 0.42073280E+01 0.44249979E+01 0.45068922E+01
0.44463321E+01 0.42397269E+01 0.38866411E+01 0.33897888E+01 0.27549603E+01
0.19908799E+01 0.11090016E+01 0.12324556E+00 -0.95031624E+00 -0.20938179E+01
-0.32879928E+01 -0.45125913E+01 -0.57468152E+01 -0.69697563E+01 -0.81608311E+01
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0.31536396E-01 0.49773407E+00 0.88743391E+00 0.12020407E+01 0.14442679E+01
0.16179833E+01 0.17280391E+01 0.17800910E+01 0.17804113E+01 0.17357006E+01
0.16529044E+01 0.15390367E+01 0.14010162E+01 0.12455180E+01 0.10788421E+01
0.90680324E+00 0.73464148E+00 0.56695456E+00 0.40765288E+00 0.25993575E+00
0.12628824E+00 0.84968351E-02 -0.92318022E-01 -0.17565477E+00 -0.24157162E+00
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-0.18163944E-01 0.32257180E-02 0.20883062E-01 0.34887005E-01 0.45439102E-01
Real Space Part
0.00000000E+00 -0.10790589E+01 -0.21554913E+01 -0.32266724E+01 -0.42899812E+01
-0.53428025E+01 -0.63825288E+01 -0.74065629E+01 -0.84123200E+01 -0.93972309E+01
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0.13170851E-02 0.83378584E+00 0.16182799E+01 0.23499133E+01 0.30242429E+01
0.36373376E+01 0.41858435E+01 0.46670458E+01 0.50789228E+01 0.54201941E+01
0.56903578E+01 0.58897194E+01 0.60194065E+01 0.60813730E+01 0.60783889E+01
0.60140187E+01 0.58925823E+01 0.57191060E+01 0.54992613E+01 0.52392884E+01
0.49459145E+01 0.46262605E+01 0.42877411E+01 0.39379639E+01 0.35846206E+01
0.32353841E+01 0.28978026E+01 0.25792010E+01 0.22865874E+01 0.20265622E+01
0.18052515E+01 0.16283576E+01 0.15001290E+01 0.14238329E+01 0.14341681E+01
0.11956411E+01 0.82497882E+00 0.45947698E+00 0.56193628E-01 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.49328104E-01 0.10447438E+00 0.17109880E+00 0.25454883E+00
0.35971295E+00 0.49088555E+00 0.65164657E+00 0.84475894E+00 0.10720861E+01
0.13345321E+01 0.16320047E+01 0.19634039E+01 0.23266347E+01 0.27186441E+01
0.31354817E+01 0.35723822E+01 0.40238672E+01 0.44838648E+01 0.49458420E+01
0.54029497E+01 0.58481734E+01 0.62744883E+01 0.66750143E+01 0.70431664E+01
0.73727986E+01 0.76583363E+01 0.78948954E+01 0.80783852E+01 0.82055916E+01
0.82742413E+01 0.82830438E+01 0.82317111E+01 0.81209557E+01 0.79524665E+01
0.77288637E+01 0.74536347E+01 0.71310523E+01 0.67660779E+01 0.63642521E+01
0.59315752E+01 0.54743813E+01 0.49992088E+01 0.45126699E+01 0.40213228E+01
0.35315494E+01 0.30494400E+01 0.25806897E+01 0.21305058E+01 0.17035299E+01
0.13037750E+01 0.93457900E+00 0.59857421E+00 0.29767385E+00 0.33074390E-01
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0.14489228E+00 0.13269299E+00 0.11832041E+00 0.10255593E+00 0.86112705E-01
0.69621699E-01 0.53621953E-01 0.38555104E-01 0.24763799E-01 0.12493679E-01
0.18984804E-02 -0.69522650E-02 -0.14063475E-01 -0.19503283E-01 -0.23390891E-01
Real Space Part
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0.27934234E+01 0.33383727E+01 0.38758426E+01 0.44045973E+01 0.49234070E+01
0.54310487E+01 0.59263073E+01 0.64079780E+01 0.68748673E+01 0.73257953E+01
0.77595980E+01 0.81751293E+01 0.85712642E+01 0.89469018E+01 0.93009681E+01
0.96324199E+01 0.99402484E+01 0.10223484E+02 0.10481199E+02 0.10712516E+02
0.10916608E+02 0.11092707E+02 0.11240110E+02 0.11358183E+02 0.11446367E+02
0.11504187E+02 0.11531254E+02 0.11527278E+02 0.11492068E+02 0.11425543E+02
0.11327738E+02 0.11198810E+02 0.11039043E+02 0.10848860E+02 0.10628821E+02
0.10379634E+02 0.10102160E+02 0.97974115E+01 0.94665633E+01 0.91109493E+01
0.87320657E+01 0.83315708E+01 0.79112829E+01 0.74731771E+01 0.70193806E+01
0.65521647E+01 0.60739365E+01 0.55872267E+01 0.50946764E+01 0.45990203E+01
0.41030685E+01 0.36096851E+01 0.31217647E+01 0.26422065E+01 0.21738866E+01
0.17196282E+01 0.12821699E+01 0.86413384E+00 0.46799209E+00 0.96033745E-01
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-0.49684723E+00 -0.34418810E+00 -0.19243384E+00 -0.23593003E-01 0.00000000E+00
PAW radial sets
351 1.25108757289677
(5E20.12)
augmentation charges (non sperical)
0.440648661836E+00 0.423674140515E+00 -0.165785162800E+00 0.320201214184E+00 -0.248600118935E+00
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0.207679859570E+00 -0.413708552302E-01 -0.129334372945E+00 0.320201214184E+00 0.312772534415E+00
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-0.186367886493E+00
uccopancies in atom
0.140000000110E+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
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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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-0.504819652580E+02 -0.490780352602E+02 -0.477039687245E+02 -0.463588714495E+02 -0.450419591212E+02
-0.437526543339E+02 -0.424906551733E+02 -0.412559675774E+02 -0.400489010291E+02 -0.388700300297E+02
-0.377201261782E+02 -0.366000671110E+02 -0.355107299836E+02 -0.344528789699E+02 -0.334270583753E+02
-0.324335042389E+02 -0.314720865895E+02 -0.305422908476E+02 -0.296432405405E+02 -0.287737561466E+02
-0.279324387556E+02
core charge-density
0.757613859721E-02 0.804716920793E-02 0.854740159317E-02 0.907863809058E-02 0.964279150180E-02
0.102418917882E-01 0.108780931652E-01 0.115536816186E-01 0.122710828667E-01 0.130328707946E-01
0.138417763868E-01 0.147006971874E-01 0.156127073177E-01 0.165810680823E-01 0.176092391979E-01
0.187008906791E-01 0.198599154183E-01 0.210904424986E-01 0.223968512808E-01 0.237837863057E-01
0.252561730593E-01 0.268192346457E-01 0.284785094187E-01 0.302398696237E-01 0.321095411039E-01
0.340941241286E-01 0.362006154034E-01 0.384364313237E-01 0.408094325383E-01 0.433279498905E-01
0.460008118086E-01 0.488373732200E-01 0.518475460660E-01 0.550418314999E-01 0.584313538496E-01
0.620278964359E-01 0.658439393336E-01 0.698926991722E-01 0.741881710733E-01 0.787451728254E-01
0.835793913997E-01 0.887074319175E-01 0.941468691765E-01 0.999163018531E-01 0.106035409497E+00
0.112525012436E+00 0.119407134720E+00 0.126705070218E+00 0.134443452012E+00 0.142648325194E+00
0.151347223225E+00 0.160569247954E+00 0.170345153464E+00 0.180707433839E+00 0.191690415016E+00
0.203330350827E+00 0.215665523362E+00 0.228736347783E+00 0.242585481688E+00 0.257257939153E+00
0.272801209540E+00 0.289265381171E+00 0.306703269939E+00 0.325170552940E+00 0.344725907162E+00
0.365431153267E+00 0.387351404485E+00 0.410555220610E+00 0.435114767044E+00 0.461105978836E+00
0.488608729614E+00 0.517707005249E+00 0.548489082089E+00 0.581047709504E+00 0.615480296488E+00
0.651889101928E+00 0.690381428173E+00 0.731069817375E+00 0.774072250078E+00 0.819512345365E+00
0.867519561848E+00 0.918229398624E+00 0.971783595258E+00 0.102833032968E+01 0.108802441277E+01
0.115102747835E+01 0.121750816688E+01 0.128764230142E+01 0.136161305370E+01 0.143961109856E+01
0.152183475419E+01 0.160849010591E+01 0.169979111064E+01 0.179595967920E+01 0.189722573317E+01
0.200382723277E+01 0.211601017216E+01 0.223402853786E+01 0.235814422617E+01 0.248862691465E+01
0.262575388286E+01 0.276980977689E+01 0.292108631204E+01 0.307988190768E+01 0.324650124780E+01
0.342125476083E+01 0.360445801145E+01 0.379643099731E+01 0.399749734306E+01 0.420798338376E+01
0.442821712978E+01 0.465852710494E+01 0.489924104956E+01 0.515068448014E+01 0.541317909730E+01
0.568704103382E+01 0.597257893482E+01 0.627009186253E+01 0.657986701844E+01 0.690217727650E+01
0.723727852170E+01 0.758540678942E+01 0.794677520224E+01 0.832157070234E+01 0.870995057935E+01
0.911203879564E+01 0.952792211335E+01 0.995764602999E+01 0.104012105328E+02 0.108585656851E+02
0.113296070623E+02 0.118141710579E+02 0.123120300875E+02 0.128228877198E+02 0.133463737725E+02
0.138820394160E+02 0.144293523321E+02 0.149876919850E+02 0.155563450661E+02 0.161345011824E+02
0.167212488667E+02 0.173155719935E+02 0.179163466939E+02 0.185223388692E+02 0.191322024110E+02
0.197444782420E+02 0.203575942978E+02 0.209698665762E+02 0.215795013828E+02 0.221845989076E+02
0.227831582661E+02 0.233730841376E+02 0.239521951317E+02 0.245182340071E+02 0.250688798570E+02
0.256017623645E+02 0.261144782135E+02 0.266046097204E+02 0.270697457261E+02 0.275075047587E+02
0.279155604405E+02 0.282916690724E+02 0.286336992848E+02 0.289396635884E+02 0.292077516067E+02
0.294363647061E+02 0.296241516779E+02 0.297700450524E+02 0.298732975598E+02 0.299335181728E+02
0.299507070979E+02 0.299252890091E+02 0.298581437508E+02 0.297506336763E+02 0.296046267366E+02
0.294225143931E+02 0.292072234028E+02 0.289622205166E+02 0.286915091430E+02 0.283996170675E+02
0.280915743801E+02 0.277728808564E+02 0.274494621599E+02 0.271276143929E+02 0.268139367085E+02
0.265152519235E+02 0.262385153241E+02 0.259907121416E+02 0.257787444845E+02 0.256093088488E+02
0.254887656776E+02 0.254230027720E+02 0.254172948583E+02 0.254761617107E+02 0.256032279176E+02
0.258010874886E+02 0.260711768889E+02 0.264136603108E+02 0.268273311513E+02 0.273095337283E+02
0.278561092106E+02 0.284613695623E+02 0.291181029843E+02 0.298176138728E+02 0.305497997104E+02
0.313032665617E+02 0.320654839927E+02 0.328229792691E+02 0.335615696220E+02 0.342666302109E+02
0.349233941643E+02 0.355172797881E+02 0.360342387214E+02 0.364611175606E+02 0.367860242876E+02
0.369986897973E+02 0.370908139580E+02 0.370563850195E+02 0.368919608470E+02 0.365969004682E+02
0.361735348124E+02 0.356272663394E+02 0.349665885293E+02 0.342030179536E+02 0.333509338620E+02
0.324273228887E+02 0.314514295497E+02 0.304443165977E+02 0.294283429102E+02 0.284265702719E+02
0.274621139925E+02 0.265574555797E+02 0.257337384501E+02 0.250100697219E+02 0.244028523499E+02
0.239251722237E+02 0.235862644024E+02 0.233910817013E+02 0.233399871513E+02 0.234285900002E+02
0.236477422790E+02 0.239837073843E+02 0.244185052825E+02 0.249304261328E+02 0.254946928742E+02
0.260842461551E+02 0.266706230451E+02 0.272249003182E+02 0.277186707560E+02 0.281250172718E+02
0.284194467408E+02 0.285807448382E+02 0.285917155200E+02 0.284397736990E+02 0.281173665158E+02
0.276222065331E+02 0.269573086520E+02 0.261308310452E+02 0.251557285783E+02 0.240492347670E+02
0.228321950046E+02 0.215282793982E+02 0.201631079361E+02 0.187633237662E+02 0.173556520692E+02
0.159659823135E+02 0.146185106089E+02 0.133349762748E+02 0.121340227403E+02 0.110307069427E+02
0.100361737092E+02 0.915750233043E+01 0.839772192266E+01 0.775597834463E+01 0.722782851146E+01
0.680563362285E+01 0.647903293434E+01 0.623549705214E+01 0.606096628601E+01 0.594055571968E+01
0.585926548332E+01 0.580262037832E+01 0.575720101227E+01 0.571106265182E+01 0.565405033705E+01
0.557801347071E+01 0.547691931280E+01 0.534686624655E+01 0.518600236911E+01 0.499436042010E+01
0.477362477328E+01 0.452684929255E+01 0.425814604603E+01 0.397236435676E+01 0.367477781795E+01
0.337079412208E+01 0.306569908274E+01 0.276444313913E+01 0.247147405306E+01 0.219061769442E+01
0.192500501709E+01 0.167704149349E+01 0.144841339631E+01 0.124012553568E+01 0.105256129641E+01
0.885560233312E+00 0.738505470781E+00 0.610415205530E+00 0.500033261406E+00 0.405914645513E+00
0.326503089954E+00 0.260198563717E+00 0.205413651718E+00 0.160618485050E+00 0.124374547803E+00
0.953581736828E-01 0.723748852913E-01 0.543659316951E-01 0.404084647387E-01 0.297107819134E-01
0.216039763494E-01 0.155311950437E-01 0.110355350488E-01 0.774742221251E-02 0.537213233394E-02
0.367794105258E-02 0.248523364234E-02 0.165677329875E-02 0.108921817108E-02 0.705893115026E-03
0.450760340363E-03 0.283491293860E-03 0.175517232544E-03 0.106924803181E-03 0.640622167773E-04
0.377284788247E-04 0.218298914949E-04 0.124025539964E-04 0.691513242752E-05 0.378147773128E-05
0.202686358815E-05 0.106416105525E-05 0.546909122329E-06 0.274941268075E-06 0.135101616749E-06
0.648400109796E-07 0.303697534753E-07 0.138706604621E-07 0.617222444899E-08 0.267359470812E-08
0.112633967733E-08
kinetic energy-density
0.317710312817E+05 0.318230247805E+05 0.318797884253E+05 0.319414680887E+05 0.320082129529E+05
0.320801779769E+05 0.321575226346E+05 0.322404123826E+05 0.323290181482E+05 0.324235171721E+05
0.325240933264E+05 0.326309379258E+05 0.327442483537E+05 0.328642320121E+05 0.329911031418E+05
0.331250855341E+05 0.332664128476E+05 0.334153279872E+05 0.335720855421E+05 0.337369506134E+05
0.339102006375E+05 0.340921251691E+05 0.342830275724E+05 0.344832241779E+05 0.346930465230E+05
0.349128410339E+05 0.351429698769E+05 0.353838118977E+05 0.356357633267E+05 0.358992382369E+05
0.361746696659E+05 0.364625101321E+05 0.367632326309E+05 0.370773315969E+05 0.374053231433E+05
0.377477470715E+05 0.381051670101E+05 0.384781715421E+05 0.388673755512E+05 0.392734214755E+05
0.396969797882E+05 0.401387509473E+05 0.405994665493E+05 0.410798905573E+05 0.415808208564E+05
0.421030908574E+05 0.426475709940E+05 0.432151705465E+05 0.438068393281E+05 0.444235696304E+05
0.450663981520E+05 0.457364080700E+05 0.464347311899E+05 0.471625502016E+05 0.479211010194E+05
0.487116752540E+05 0.495356227648E+05 0.503943542906E+05 0.512893442927E+05 0.522221337527E+05
0.531943332418E+05 0.542076259741E+05 0.552637710487E+05 0.563646067762E+05 0.575120541210E+05
0.587081202853E+05 0.599549023244E+05 0.612545910095E+05 0.626094746698E+05 0.640219431652E+05
0.654944920829E+05 0.670297268305E+05 0.686303670231E+05 0.702992505990E+05 0.720393390214E+05
0.738537204527E+05 0.757456158069E+05 0.777183822614E+05 0.797755184721E+05 0.819206688057E+05
0.841576286307E+05 0.864903479053E+05 0.889229365306E+05 0.914596685701E+05 0.941049859919E+05
0.968635037907E+05 0.997400131250E+05 0.102739485286E+06 0.105867075058E+06 0.109128123652E+06
0.112528161544E+06 0.116072910519E+06 0.119768284973E+06 0.123620393464E+06 0.127635538499E+06
0.131820216065E+06 0.136181114377E+06 0.140725111393E+06 0.145459271010E+06 0.150390838689E+06
0.155527234813E+06 0.160876047403E+06 0.166445022581E+06 0.172242053540E+06 0.178275167270E+06
0.184552509388E+06 0.191082326585E+06 0.197872946306E+06 0.204932754127E+06 0.212270167667E+06
0.219893608017E+06 0.227811467112E+06 0.236032072053E+06 0.244563645387E+06 0.253414261349E+06
0.262591797928E+06 0.272103884662E+06 0.281957844615E+06 0.292160634181E+06 0.302718773615E+06
0.313638276722E+06 0.324924572140E+06 0.336582419978E+06 0.348615823392E+06 0.361027933614E+06
0.373820950014E+06 0.386996013969E+06 0.400553097396E+06 0.414490886476E+06 0.428806658970E+06
0.443496158501E+06 0.458553462845E+06 0.473970849612E+06 0.489738658352E+06 0.505845150131E+06
0.522276366051E+06 0.539015985404E+06 0.556045184239E+06 0.573342496682E+06 0.590883679895E+06
0.608641584357E+06 0.626586032040E+06 0.644683703543E+06 0.662898037601E+06 0.681189144368E+06
0.699513736080E+06 0.717825076837E+06 0.736072955341E+06 0.754203683272E+06 0.772160122089E+06
0.789881742137E+06 0.807304716692E+06 0.824362054550E+06 0.840983773945E+06 0.857097120918E+06
0.872626835018E+06 0.887495464548E+06 0.901623733673E+06 0.914930963001E+06 0.927335544632E+06
0.938755472324E+06 0.949108926281E+06 0.958314911594E+06 0.966293948139E+06 0.972968808714E+06
0.978265301406E+06 0.982113090316E+06 0.984446548147E+06 0.985205632386E+06 0.984336775670E+06
0.981793779452E+06 0.977538698797E+06 0.971542705054E+06 0.963786911575E+06 0.954263147223E+06
0.942974661148E+06 0.929936742113E+06 0.915177235250E+06 0.898736939363E+06 0.880669868492E+06
0.861043362334E+06 0.839938031857E+06 0.817447528151E+06 0.793678125272E+06 0.768748110538E+06
0.742786978976E+06 0.715934431929E+06 0.688339183302E+06 0.660157580138E+06 0.631552047674E+06
0.602689374516E+06 0.573738844141E+06 0.544870257161E+06 0.516251856353E+06 0.488048186298E+06
0.460417944940E+06 0.433511865727E+06 0.407470681921E+06 0.382423220674E+06 0.358484669284E+06
0.335755049235E+06 0.314317927051E+06 0.294239385499E+06 0.275567274293E+06 0.258330755856E+06
0.242540158204E+06 0.228187143046E+06 0.215245192803E+06 0.203670414219E+06 0.193402649881E+06
0.184366881538E+06 0.176474901554E+06 0.169627221779E+06 0.163715182482E+06 0.158623218480E+06
0.154231235462E+06 0.150417046023E+06 0.147058813773E+06 0.144037452517E+06 0.141238928683E+06
0.138556416396E+06 0.135892257214E+06 0.133159680023E+06 0.130284241127E+06 0.127204949313E+06
0.123875047655E+06 0.120262430431E+06 0.116349682498E+06 0.112133738232E+06 0.107625168137E+06
0.102847113448E+06 0.978339007721E+05 0.926293795580E+05 0.872850327754E+05 0.818579152040E+05
0.764084759710E+05 0.709983267365E+05 0.656880202607E+05 0.605349435223E+05 0.555913835068E+05
0.509029318054E+05 0.465072261455E+05 0.424331245360E+05 0.387002730034E+05 0.353190250792E+05
0.322906681571E+05 0.296079336116E+05 0.272557766533E+05 0.252124005496E+05 0.234504813681E+05
0.219385350695E+05 0.206423608519E+05 0.195264917954E+05 0.185555856295E+05 0.176956947372E+05
0.169153649839E+05 0.161865263465E+05 0.154851529905E+05 0.147916850083E+05 0.140912175185E+05
0.133734738878E+05 0.126325885587E+05 0.118667308504E+05 0.110776040275E+05 0.102698547523E+05
0.945042677152E+04 0.862789057574E+04 0.781177851477E+04 0.701195099240E+04 0.623802362279E+04
0.549887445261E+04 0.480225823792E+04 0.415453419016E+04 0.356051990551E+04 0.302343091874E+04
0.254487910615E+04 0.212489675885E+04 0.176200238381E+04 0.145335988722E+04 0.119504750572E+04
0.982402925540E+03 0.810329651122E+03 0.673545495434E+03 0.566776885766E+03 0.484921462077E+03
0.423185410879E+03 0.377193533314E+03 0.343069259301E+03 0.317483592841E+03 0.297673974846E+03
0.281435719166E+03 0.267090141223E+03 0.253434432424E+03 0.239678967088E+03 0.225377644666E+03
0.210356382983E+03 0.194644051051E+03 0.178409407181E+03 0.161906105293E+03 0.145427052483E+03
0.129268718496E+03 0.113704983275E+03 0.989694671513E+02 0.852457349652E+02 0.726636069303E+02
0.612999969047E+02 0.511834059294E+02 0.423005693189E+02 0.346042795050E+02 0.280215476347E+02
0.224614706358E+02 0.178223627696E+02 0.139978808952E+02 0.108820146378E+02 0.837292390893E+01
0.637568720648E+01 0.480407828611E+01 0.358151883233E+01 0.264136714218E+01 0.192670019655E+01
0.138973461459E+01 0.991013273432E+00 0.698463018272E+00 0.486406364594E+00 0.334589043941E+00
0.227266290354E+00 0.152374816691E+00 0.100804652265E+00 0.657752402249E-01 0.423131906192E-01
0.268243988069E-01 0.167505033348E-01 0.102983124219E-01 0.623068385378E-02 0.370785301157E-02
0.216923455077E-02 0.124698610319E-02 0.703970755782E-03 0.390071379527E-03 0.212021048336E-03
0.112978868281E-03 0.589826548086E-04 0.301489442084E-04 0.150777945734E-04 0.737230843621E-05
0.352156623804E-05 0.164205114405E-05 0.746781405930E-06 0.330963936744E-06 0.142810636614E-06
0.599424608278E-07
mkinetic energy-density pseudized
0.249189544413E-05 0.265659079025E-05 0.283217124669E-05 0.301935623648E-05 0.321891273104E-05
0.343165839276E-05 0.365846492530E-05 0.390026164531E-05 0.415803929020E-05 0.443285407756E-05
0.472583203297E-05 0.503817360369E-05 0.537115857744E-05 0.572615132617E-05 0.610460639641E-05
0.650807446917E-05 0.693820871366E-05 0.739677156099E-05 0.788564192558E-05 0.840682290374E-05
0.896244998123E-05 0.955479978316E-05 0.101862994022E-04 0.108595363434E-04 0.115772691261E-04
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-0.279324387556E+02
core charge-density (pseudized)
0.351213660711E-07 0.374426213850E-07 0.399172940284E-07 0.425555237202E-07 0.453681203378E-07
0.483666082090E-07 0.515632733323E-07 0.549712137171E-07 0.586043930517E-07 0.624776979177E-07
0.666069987869E-07 0.710092150481E-07 0.757023843333E-07 0.807057364246E-07 0.860397720463E-07
0.917263468648E-07 0.977887610394E-07 0.104251854693E-06 0.111142109691E-06 0.118487758148E-06
0.126318898109E-06 0.134667616868E-06 0.143568122445E-06 0.153056883751E-06 0.163172780013E-06
0.173957260079E-06 0.185454512250E-06 0.197711645338E-06 0.210778881688E-06 0.224709762957E-06
0.239561369500E-06 0.255394554247E-06 0.272274192043E-06 0.290269445464E-06 0.309454048208E-06
0.329906607202E-06 0.351710924696E-06 0.374956341626E-06 0.399738103681E-06 0.426157751564E-06
0.454323537041E-06 0.484350866491E-06 0.516362773773E-06 0.550490424342E-06 0.586873652685E-06
0.625661535277E-06 0.667013001406E-06 0.711097484365E-06 0.758095615690E-06 0.808199965272E-06
0.861615830394E-06 0.918562076909E-06 0.979272036019E-06 0.104399446032E-05 0.111299454304E-05
0.118655500464E-05 0.126497725119E-05 0.134858260941E-05 0.143771364321E-05 0.153273555731E-05
0.163403769365E-05 0.174203512663E-05 0.185717036384E-05 0.197991515919E-05 0.211077244582E-05
0.225027839683E-05 0.239900462215E-05 0.255756051066E-05 0.272659572704E-05 0.290680287368E-05
0.309892032851E-05 0.330373527042E-05 0.352208690455E-05 0.375486990082E-05 0.400303805968E-05
0.426760822016E-05 0.454966442616E-05 0.485036236813E-05 0.517093411831E-05 0.551269317888E-05
0.587703986380E-05 0.626546703625E-05 0.667956622540E-05 0.712103414727E-05 0.759167965669E-05
0.809343115860E-05 0.862834450926E-05 0.919861143956E-05 0.980656853507E-05 0.104547068095E-04
0.111456819111E-04 0.118823250029E-04 0.126676543632E-04 0.135048877513E-04 0.143974555917E-04
0.153490150285E-04 0.163634649098E-04 0.174449617609E-04 0.185979368147E-04 0.198271141663E-04
0.211375301278E-04 0.225345538624E-04 0.240239093816E-04 0.256116989965E-04 0.273044283181E-04
0.291090329110E-04 0.310329067067E-04 0.330839322958E-04 0.352705132213E-04 0.376016084059E-04
0.400867688542E-04 0.427361767801E-04 0.455606873197E-04 0.485718729997E-04 0.517820711452E-04
0.552044344184E-04 0.588529846979E-04 0.627426705165E-04 0.668894282945E-04 0.713102476187E-04
0.760232408331E-04 0.810477172281E-04 0.864042621297E-04 0.921148212139E-04 0.982027903903E-04
0.104693111624E-03 0.111612375082E-03 0.118988928038E-03 0.126852990952E-03 0.135236781232E-03
0.144174645165E-03 0.153703198551E-03 0.163861476639E-03 0.174691093948E-03 0.186236414652E-03
0.198544734204E-03 0.211666472961E-03 0.225655382578E-03 0.240568766035E-03 0.256467712180E-03
0.273417345751E-03 0.291487093898E-03 0.310750970290E-03 0.331287877960E-03 0.353181932135E-03
0.376522804350E-03 0.401406089262E-03 0.427933695644E-03 0.456214263163E-03 0.486363606622E-03
0.518505189487E-03 0.552770628608E-03 0.589300232197E-03 0.628243573230E-03 0.669760100615E-03
0.714019790591E-03 0.761203840997E-03 0.811505411223E-03 0.865130410835E-03 0.922298340050E-03
0.983243185467E-03 0.104821437464E-02 0.111747779339E-02 0.119131686985E-02 0.127003372970E-02
0.135395042716E-02 0.144341025676E-02 0.153877915089E-02 0.164044716914E-02 0.174883008486E-02
0.186437107569E-02 0.198754252446E-02 0.211884793782E-02 0.225882398999E-02 0.240804269983E-02
0.256711374976E-02 0.273668695554E-02 0.291745489673E-02 0.311015571786E-02 0.331557611144E-02
0.353455449414E-02 0.376798438853E-02 0.401681802321E-02 0.428207016531E-02 0.456482219967E-02
0.486622647031E-02 0.518751090046E-02 0.552998390842E-02 0.589503963748E-02 0.628416351928E-02
0.669893819084E-02 0.714104978683E-02 0.761229462975E-02 0.811458634174E-02 0.864996340326E-02
0.922059718495E-02 0.982880048025E-02 0.104770365681E-01 0.111679288357E-01 0.119042709937E-01
0.126890379162E-01 0.135253971412E-01 0.144167210658E-01 0.153665998759E-01 0.163788552462E-01
0.174575548524E-01 0.186070277350E-01 0.198318805585E-01 0.211370148065E-01 0.225276449572E-01
0.240093176842E-01 0.255879321234E-01 0.272697612531E-01 0.290614744276E-01 0.309701611064E-01
0.330033558201E-01 0.351690644080E-01 0.374757915626E-01 0.399325697103E-01 0.425489892503E-01
0.453352301709E-01 0.483020950497E-01 0.514610434361E-01 0.548242276026E-01 0.584045296349E-01
0.622155998152E-01 0.662718962327E-01 0.705887255284E-01 0.751822846589E-01 0.800697035258E-01
0.852690882829E-01 0.907995650910E-01 0.966813240364E-01 0.102935662875E+00 0.109585030202E+00
0.116653067557E+00 0.124164649920E+00 0.132145923913E+00 0.140624342967E+00 0.149628698534E+00
0.159189146333E+00 0.169337226430E+00 0.180105875802E+00 0.191529431810E+00 0.203643624830E+00
0.216485557999E+00 0.230093671819E+00 0.244507691019E+00 0.259768550790E+00 0.275918299138E+00
0.292999971709E+00 0.311057435051E+00 0.330135193801E+00 0.350278156855E+00 0.371531357022E+00
0.393939618207E+00 0.417547163577E+00 0.442397157656E+00 0.468531174734E+00 0.495988585488E+00
0.524805853189E+00 0.555015730517E+00 0.586646347638E+00 0.619720182073E+00 0.654252900856E+00
0.690252065772E+00 0.727715693019E+00 0.766630659615E+00 0.806970950345E+00 0.848695741146E+00
0.891747317633E+00 0.936048831249E+00 0.981501900314E+00 0.102798406935E+01 0.107534614758E+01
0.112340945688E+01 0.117196303039E+01 0.122076081676E+01 0.126951896022E+01 0.131791324538E+01
0.136557681642E+01 0.141209830382E+01 0.145702051852E+01 0.149983990123E+01 0.154000694566E+01
0.157692784468E+01 0.160996763971E+01 0.163845518086E+01 0.166169022883E+01 0.167895304304E+01
0.168951680187E+01 0.169266318241E+01 0.168770138316E+01 0.167399079469E+01 0.165096740043E+01
0.161817381180E+01 0.157529259679E+01 0.152218223614E+01 0.145891462572E+01 0.138581252794E+01
0.130348475421E+01 0.121285613842E+01 0.111518855224E+01 0.101208834794E+01 0.905494748820E+00
0.797642924471E+00 0.690994910895E+00 0.588131330787E+00 0.491597255497E+00 0.403696798960E+00
0.326233466441E+00 0.260197253775E+00 0.205413651718E+00 0.160618485050E+00 0.124374547803E+00
0.953581736828E-01 0.723748852913E-01 0.543659316951E-01 0.404084647387E-01 0.297107819134E-01
0.216039763494E-01 0.155311950437E-01 0.110355350488E-01 0.774742221251E-02 0.537213233394E-02
0.367794105258E-02 0.248523364234E-02 0.165677329875E-02 0.108921817108E-02 0.705893115026E-03
0.450760340363E-03 0.283491293860E-03 0.175517232544E-03 0.106924803181E-03 0.640622167773E-04
0.377284788247E-04 0.218298914949E-04 0.124025539964E-04 0.691513242752E-05 0.378147773128E-05
0.202686358815E-05 0.106416105525E-05 0.546909122329E-06 0.274941268075E-06 0.135101616749E-06
0.648400109796E-07 0.303697534753E-07 0.138706604621E-07 0.617222444899E-08 0.267359470812E-08
0.112633967733E-08
pseudo wavefunction
0.688612206424E-12 0.757996127559E-12 0.834371107601E-12 0.918441559097E-12 0.101098287054E-11
0.111284855783E-11 0.122497813635E-11 0.134840578616E-11 0.148426989032E-11 0.163382353432E-11
0.179844606336E-11 0.197965580416E-11 0.217912406862E-11 0.239869056847E-11 0.264038038304E-11
0.290642263677E-11 0.319927105858E-11 0.352162661281E-11 0.387646241041E-11 0.426705113023E-11
0.469699520311E-11 0.517026003748E-11 0.569121059256E-11 0.626465163676E-11 0.689587206243E-11
0.759069366571E-11 0.835552484144E-11 0.919741968829E-11 0.101241430692E-10 0.111442422275E-10
0.122671256184E-10 0.135031496845E-10 0.148637143735E-10 0.163613682811E-10 0.180099243877E-10
0.198245874564E-10 0.218220942677E-10 0.240208679845E-10 0.264411880697E-10 0.291053773257E-10
0.320380077793E-10 0.352661273111E-10 0.388195091204E-10 0.427309263254E-10 0.470364542324E-10
0.517758030608E-10 0.569926841937E-10 0.627352133308E-10 0.690563542634E-10 0.760144073629E-10
0.836735472900E-10 0.921044148815E-10 0.101384768676E-09 0.111600202087E-09 0.122844932836E-09
0.135222671930E-09 0.148847580194E-09 0.163845321186E-09 0.180354220199E-09 0.198526540044E-09
0.218529885381E-09 0.240548748547E-09 0.264786211143E-09 0.291465817062E-09 0.320833634256E-09
0.353160524230E-09 0.388744640215E-09 0.427914177052E-09 0.471030398155E-09 0.518490967457E-09
0.570733617090E-09 0.628240184609E-09 0.691541057003E-09 0.761220062480E-09 0.837919855140E-09
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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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0.141655794902E+00
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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End of Dataset