PAW_PBE Mo_sv 02Feb2006
14.0000000000000
parameters from PSCTR are:
VRHFIN =Mo: 4p5s4d
LEXCH = PE
EATOM = 1862.2866 eV, 136.8742 Ry
TITEL = PAW_PBE Mo_sv 02Feb2006
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 95.940; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 242.676; ENMIN = 182.007 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 446.014
DEXC = 0.000
RMAX = 2.563 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.641 radius for radial grids
RDEPT = 2.031 core radius for aug-charge
Atomic configuration
11 entries
n l j E occ.
1 0 0.50 -19819.0341 2.0000
2 0 0.50 -2799.0127 2.0000
2 1 1.50 -2502.0276 6.0000
3 0 0.50 -476.4449 2.0000
3 1 1.50 -379.1496 6.0000
3 2 2.50 -220.9367 10.0000
4 0 0.50 -64.3378 2.0000
5 0 0.50 -4.0862 1.0000
4 1 1.50 -38.4773 6.0000
4 2 2.50 -3.7535 5.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -64.3377829 23 2.100
0 -4.0861640 23 2.400
1 -38.4772993 23 2.100
1 13.6058260 23 2.100
2 -3.7534941 23 2.400
2 -5.1140767 23 2.400
3 -4.0817478 23 2.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
337. 331. 327. 321. 317. 310. 302. 298.
290. 281. 277. 268. 259. 249. 240. 230.
220. 211. 201. 186. 177. 167. 153. 145.
136. 123. 111. 103. 92.3 82.0 72.5 63.7
55.6 48.3 41.6 35.7 28.7 24.2 19.0 15.7
12.1 9.10 6.74 4.90 3.49 2.43 1.65 0.985
0.636 0.361 0.209 0.143 0.103 0.879E-01 0.829E-01 0.803E-01
0.755E-01 0.661E-01 0.540E-01 0.414E-01 0.300E-01 0.209E-01 0.146E-01 0.103E-01
0.857E-02 0.773E-02 0.735E-02 0.687E-02 0.597E-02 0.494E-02 0.373E-02 0.272E-02
0.204E-02 0.165E-02 0.145E-02 0.135E-02 0.122E-02 0.105E-02 0.832E-03 0.654E-03
0.511E-03 0.426E-03 0.377E-03 0.337E-03 0.293E-03 0.245E-03 0.199E-03 0.160E-03
0.134E-03 0.118E-03 0.105E-03 0.921E-04 0.748E-04 0.604E-04 0.507E-04 0.463E-04
0.417E-04 0.348E-04 0.270E-04 0.234E-04
END of PSCTR-controll parameters
local part
75.5890395431569
0.13163323E+03 0.13162113E+03 0.13160101E+03 0.13156746E+03 0.13152048E+03
0.13146005E+03 0.13138612E+03 0.13129863E+03 0.13119751E+03 0.13108263E+03
0.13095384E+03 0.13081098E+03 0.13065382E+03 0.13048213E+03 0.13029565E+03
0.13009409E+03 0.12987717E+03 0.12964456E+03 0.12939593E+03 0.12913097E+03
0.12884932E+03 0.12855062E+03 0.12823452E+03 0.12790063E+03 0.12754857E+03
0.12717793E+03 0.12678830E+03 0.12637927E+03 0.12595040E+03 0.12550126E+03
0.12503142E+03 0.12454045E+03 0.12402792E+03 0.12349340E+03 0.12293647E+03
0.12235674E+03 0.12175380E+03 0.12112728E+03 0.12047681E+03 0.11980205E+03
0.11910266E+03 0.11837836E+03 0.11762887E+03 0.11685395E+03 0.11605339E+03
0.11522702E+03 0.11437472E+03 0.11349638E+03 0.11259196E+03 0.11166148E+03
0.11070497E+03 0.10972253E+03 0.10871432E+03 0.10768054E+03 0.10662146E+03
0.10553740E+03 0.10442873E+03 0.10329591E+03 0.10213942E+03 0.10095985E+03
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gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.18732988E-06 0.21091538E-06 0.23232931E-06 0.25144721E-06 0.26816537E-06
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0.61738399E-07 0.56565707E-07 0.51030092E-07 0.45181162E-07 0.39070174E-07
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0.39094242E-07 0.41582507E-07 0.43704502E-07 0.45449086E-07 0.46808254E-07
0.47777154E-07 0.48354072E-07 0.48540405E-07 0.48340596E-07 0.47762057E-07
0.46815063E-07 0.45512631E-07 0.43870375E-07 0.41906344E-07 0.39640844E-07
0.37096246E-07 0.34296775E-07 0.31268301E-07 0.28038101E-07 0.24634633E-07
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0.28169925E-07 0.28683105E-07 0.28962961E-07 0.29010538E-07 0.28828688E-07
0.28422029E-07 0.27796877E-07 0.26961178E-07 0.25924422E-07 0.24697546E-07
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0.14110205E-07 0.11956054E-07 0.97370698E-08 0.74715996E-08 0.51781041E-08
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0.17200328E-07 0.17626943E-07 0.17909222E-07 0.18046804E-07 0.18040466E-07
0.17892108E-07 0.17604719E-07 0.17182341E-07 0.16630024E-07 0.15953773E-07
0.15160489E-07 0.14257904E-07 0.13254508E-07 0.12159474E-07 0.10982580E-07
0.97341182E-08 0.84248140E-08 0.70657334E-08 0.56681927E-08 0.42436667E-08
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0.77884374E-08 0.85536392E-08 0.92423138E-08 0.98499706E-08 0.10372808E-07
0.10807737E-07 0.11152395E-07 0.11405155E-07 0.11565132E-07 0.11632179E-07
0.11606880E-07 0.11490537E-07 0.11285151E-07 0.10993397E-07 0.10618595E-07
atomic pseudo charge-density
0.14000000E+02 0.13985879E+02 0.13943701E+02 0.13874012E+02 0.13777703E+02
0.13655974E+02 0.13510296E+02 0.13342360E+02 0.13154025E+02 0.12947266E+02
0.12724119E+02 0.12486632E+02 0.12236823E+02 0.11976642E+02 0.11707943E+02
0.11432456E+02 0.11151782E+02 0.10867372E+02 0.10580535E+02 0.10292432E+02
0.10004084E+02 0.97163808E+01 0.94300891E+01 0.91458641E+01 0.88642613E+01
0.85857476E+01 0.83107123E+01 0.80394779E+01 0.77723095E+01 0.75094232E+01
0.72509944E+01 0.69971640E+01 0.67480446E+01 0.65037251E+01 0.62642754E+01
0.60297496E+01 0.58001885E+01 0.55756229E+01 0.53560745E+01 0.51415579E+01
0.49320817E+01 0.47276493E+01 0.45282594E+01 0.43339071E+01 0.41445832E+01
0.39602753E+01 0.37809676E+01 0.36066410E+01 0.34372728E+01 0.32728372E+01
0.31133049E+01 0.29586432E+01 0.28088158E+01 0.26637830E+01 0.25235014E+01
0.23879241E+01 0.22570006E+01 0.21306767E+01 0.20088949E+01 0.18915942E+01
0.17787100E+01 0.16701748E+01 0.15659177E+01 0.14658647E+01 0.13699394E+01
0.12780622E+01 0.11901513E+01 0.11061225E+01 0.10258895E+01 0.94936399E+00
0.87645614E+00 0.80707447E+00 0.74112626E+00 0.67851772E+00 0.61915417E+00
0.56294031E+00 0.50978033E+00 0.45957820E+00 0.41223778E+00 0.36766309E+00
0.32575840E+00 0.28642847E+00 0.24957867E+00 0.21511515E+00 0.18294499E+00
0.15297633E+00 0.12511851E+00 0.99282150E-01 0.75379326E-01 0.53323618E-01
0.33030224E-01 0.14416048E-01 -0.26002307E-02 -0.18098084E-01 -0.32155075E-01
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0.13292472E-02 0.14613072E-02 0.15595848E-02 0.16269857E-02 0.16663218E-02
0.16803060E-02 0.16715483E-02 0.16425515E-02 0.15957082E-02 0.15332988E-02
0.14574889E-02 0.13703287E-02 0.12737519E-02 0.11695755E-02 0.10595001E-02
0.94511048E-03 0.82787682E-03 0.70915621E-03 0.59019447E-03 0.47212837E-03
0.35598816E-03 0.24270039E-03 0.13309093E-03 0.27888305E-04 -0.72272848E-04
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0.15134636E-03 0.18121440E-03 0.20855580E-03 0.23329271E-03 0.25536794E-03
0.27474443E-03 0.29140457E-03 0.30534948E-03 0.31659815E-03 0.32518658E-03
0.33116679E-03 0.33460581E-03 0.33558463E-03 0.33419707E-03 0.33054867E-03
0.32475552E-03 0.31694309E-03 0.30724504E-03 0.29580206E-03 0.28276065E-03
0.26827198E-03 0.25249074E-03 0.23557403E-03 0.21768021E-03 0.19896792E-03
0.17959499E-03 0.15971750E-03 0.13948884E-03 0.11905886E-03 0.98572992E-04
0.78171560E-04 0.57989025E-04 0.38153364E-04 0.18785494E-04 -0.12430995E-08
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0.25406593E-04 0.33639018E-04 0.41380326E-04 0.48593399E-04 0.55245817E-04
0.61309917E-04 0.66762837E-04 0.71586514E-04 0.75767660E-04 0.79297700E-04
0.82172689E-04 0.84393195E-04 0.85964160E-04 0.86894734E-04 0.87198090E-04
0.86891215E-04 0.85994680E-04 0.84532405E-04 0.82531391E-04 0.80021455E-04
0.77034950E-04 0.73606469E-04 0.69772555E-04 0.65571400E-04 0.61042538E-04
0.56226548E-04 0.51164751E-04 0.45898913E-04 0.40470954E-04 0.34922665E-04
0.29295432E-04 0.23629971E-04 0.17966076E-04 0.12342381E-04 0.67961331E-05
0.13629831E-05 -0.39232056E-05 -0.90305343E-05 -0.13929226E-04 -0.18591765E-04
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0.53455525E-05 0.82368536E-05 0.10994672E-04 0.13603638E-04 0.16049807E-04
0.18320712E-04 0.20405409E-04 0.22294515E-04 0.23980227E-04 0.25456333E-04
0.26718214E-04 0.27762834E-04 0.28588718E-04 0.29195918E-04 0.29585981E-04
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15.1178079086314 T
Non local Part
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0.16227878E+00 0.19586868E+00 0.22078222E+00 0.23695168E+00 0.24456962E+00
0.24406514E+00 0.23607494E+00 0.22141048E+00 0.20102221E+00 0.17596219E+00
Real Space Part
-0.16511920E+02 -0.16502347E+02 -0.16473636E+02 -0.16425808E+02 -0.16358902E+02
-0.16272969E+02 -0.16168076E+02 -0.16044305E+02 -0.15901756E+02 -0.15740542E+02
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-0.10786468E+02 -0.10343813E+02 -0.98880430E+01 -0.94197265E+01 -0.89394691E+01
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-0.29916511E+00 0.24620722E+00 0.78414962E+00 0.13130310E+01 0.18311631E+01
0.23368044E+01 0.28281633E+01 0.33034044E+01 0.37606537E+01 0.41980072E+01
0.46135386E+01 0.50053102E+01 0.53713841E+01 0.57098351E+01 0.60187649E+01
0.62963182E+01 0.65406994E+01 0.67501915E+01 0.69231749E+01 0.70581488E+01
0.71537516E+01 0.72087835E+01 0.72222280E+01 0.71932740E+01 0.71213372E+01
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0.36049283E+01 0.30754387E+01 0.25155902E+01 0.20481673E+01 0.16566918E+01
0.13024046E+01 0.98381016E+00 0.70084386E+00 0.45277856E+00 0.23870124E+00
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Non local Part
1 2 1.35621823573102
0.469196134993049 -11.4623007581739 -11.4623007581739
17.3045657977820
Reciprocal Space Part
0.00000000E+00 0.27757272E+00 0.55303988E+00 0.82431801E+00 0.10893675E+01
0.13462139E+01 0.15929683E+01 0.18278468E+01 0.20491887E+01 0.22554730E+01
0.24453333E+01 0.26175709E+01 0.27711657E+01 0.29052851E+01 0.30192905E+01
0.31127415E+01 0.31853977E+01 0.32372186E+01 0.32683600E+01 0.32791697E+01
0.32701794E+01 0.32420961E+01 0.31957897E+01 0.31322811E+01 0.30527264E+01
0.29584015E+01 0.28506848E+01 0.27310391E+01 0.26009925E+01 0.24621199E+01
0.23160236E+01 0.21643138E+01 0.20085907E+01 0.18504255E+01 0.16913442E+01
0.15328107E+01 0.13762127E+01 0.12228477E+01 0.10739117E+01 0.93048925E+00
0.79354487E+00 0.66391708E+00 0.54231394E+00 0.42931056E+00 0.32534861E+00
0.23073758E+00 0.14565783E+00 0.70165340E-01 0.41979101E-02 -0.52417210E-01
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0.44778314E-01 0.49250970E-01 0.52008421E-01 0.53171933E-01 0.52885648E-01
0.51311312E-01 0.48623109E-01 0.45002719E-01 0.40634644E-01 0.35701909E-01
0.30382172E-01 0.24844304E-01 0.19245463E-01 0.13728684E-01 0.84209953E-02
0.34320567E-02 -0.11466991E-02 -0.52424411E-02 -0.88008673E-02 -0.11785723E-01
-0.14177954E-01 -0.15974555E-01 -0.17187146E-01 -0.17840353E-01 -0.17970035E-01
Real Space Part
0.00000000E+00 0.12515096E+00 0.25013693E+00 0.37479281E+00 0.49895333E+00
0.62245298E+00 0.74512584E+00 0.86680560E+00 0.98732541E+00 0.11065179E+01
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0.17843337E+01 0.18894862E+01 0.19919451E+01 0.20915363E+01 0.21880847E+01
0.22814148E+01 0.23713508E+01 0.24577164E+01 0.25403356E+01 0.26190322E+01
0.26936308E+01 0.27639569E+01 0.28298370E+01 0.28910995E+01 0.29475751E+01
0.29990972E+01 0.30455028E+01 0.30866330E+01 0.31223343E+01 0.31524589E+01
0.31768662E+01 0.31954235E+01 0.32080076E+01 0.32145057E+01 0.32148170E+01
0.32088541E+01 0.31965447E+01 0.31778330E+01 0.31526817E+01 0.31210734E+01
0.30830131E+01 0.30385294E+01 0.29876772E+01 0.29305388E+01 0.28672265E+01
0.27978841E+01 0.27226891E+01 0.26418540E+01 0.25556277E+01 0.24642977E+01
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0.26199936E+00 0.19779910E+00 0.14208164E+00 0.95237209E-01 0.57578909E-01
0.29336320E-01 0.10655960E-01 0.16336337E-02 0.51158585E-03 -0.49315526E-03
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-0.11806873E-01 -0.90744945E-02 -0.55652050E-02 -0.72014198E-03 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.48489576E+00 0.96333246E+00 0.14289342E+01 0.18754902E+01
0.22970355E+01 0.26879279E+01 0.30429218E+01 0.33572370E+01 0.36266226E+01
0.38474132E+01 0.40165795E+01 0.41317694E+01 0.41913424E+01 0.41943928E+01
0.41407650E+01 0.40310575E+01 0.38666179E+01 0.36495259E+01 0.33825677E+01
0.30691989E+01 0.27134977E+01 0.23201096E+01 0.18941817E+01 0.14412910E+01
0.96736396E+00 0.47859112E+00 -0.18662905E-01 -0.51795306E+00 -0.10128491E+01
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0.78383700E+00 0.75535644E+00 0.70971095E+00 0.64964502E+00 0.57799997E+00
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-0.15862823E+00 -0.11998093E+00 -0.80760227E-01 -0.42151291E-01 -0.52361639E-02
Real Space Part
0.00000000E+00 -0.72043216E+00 -0.14377281E+01 -0.21487656E+01 -0.28504509E+01
-0.35397323E+01 -0.42136140E+01 -0.48691699E+01 -0.55035566E+01 -0.61140267E+01
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0.34683664E+01 0.30770750E+01 0.26619979E+01 0.22270913E+01 0.17765315E+01
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Non local Part
2 2 1.35621823573102
15.7378565138129 16.0123213997372 16.0123213997372
16.2912389566142
Reciprocal Space Part
0.00000000E+00 -0.31358514E+00 -0.12443202E+01 -0.27624286E+01 -0.48192224E+01
-0.73484834E+01 -0.10268340E+02 -0.13483583E+02 -0.16888362E+02 -0.20369167E+02
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0.21290477E+02 0.27908363E+02 0.34288507E+02 0.40324585E+02 0.45919755E+02
0.50988760E+02 0.55459657E+02 0.59275144E+02 0.62393449E+02 0.64788782E+02
0.66451330E+02 0.67386832E+02 0.67615752E+02 0.67172075E+02 0.66101806E+02
0.64461186E+02 0.62314731E+02 0.59733122E+02 0.56791041E+02 0.53565004E+02
0.50131267E+02 0.46563858E+02 0.42932786E+02 0.39302493E+02 0.35730554E+02
0.32266685E+02 0.28952049E+02 0.25818885E+02 0.22890442E+02 0.20181212E+02
0.17697433E+02 0.15437827E+02 0.13394546E+02 0.11554271E+02 0.98994133E+01
0.84093852E+01 0.70618749E+01 0.58340851E+01 0.47038910E+01 0.36508769E+01
0.26572195E+01 0.17083906E+01 0.79366127E+00 -0.93602591E-01 -0.95585653E+00
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0.87721645E-01 0.10113628E+01 0.18876617E+01 0.26918569E+01 0.34012850E+01
Real Space Part
0.00000000E+00 0.29229363E+00 0.11670405E+01 0.26178516E+01 0.46341226E+01
0.72010994E+01 0.10299969E+02 0.13907978E+02 0.17998570E+02 0.22541558E+02
0.27503307E+02 0.32846946E+02 0.38532606E+02 0.44517667E+02 0.50757033E+02
0.57203418E+02 0.63807658E+02 0.70519026E+02 0.77285565E+02 0.84054438E+02
0.90772280E+02 0.97385558E+02 0.10384094E+03 0.11008569E+03 0.11606798E+03
0.12173736E+03 0.12704503E+03 0.13194431E+03 0.13639090E+03 0.14034331E+03
0.14376320E+03 0.14661566E+03 0.14886957E+03 0.15049790E+03 0.15147796E+03
0.15179169E+03 0.15142588E+03 0.15037237E+03 0.14862825E+03 0.14619599E+03
0.14308354E+03 0.13930445E+03 0.13487786E+03 0.12982853E+03 0.12418678E+03
0.11798839E+03 0.11127448E+03 0.10409127E+03 0.96489912E+02 0.88526101E+02
0.80259775E+02 0.71754681E+02 0.63077895E+02 0.54299295E+02 0.45490960E+02
0.36726517E+02 0.28080434E+02 0.19627247E+02 0.11440743E+02 0.35931008E+01
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-0.55610443E+02 -0.41496439E+02 -0.24912501E+02 -0.31995132E+01 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 0.30672164E+00 0.12172976E+01 0.27032303E+01 0.47179154E+01
0.71979501E+01 0.10064914E+02 0.13227567E+02 0.16584403E+02 0.20026488E+02
0.23440495E+02 0.26711854E+02 0.29727927E+02 0.32381117E+02 0.34571822E+02
0.36211156E+02 0.37223358E+02 0.37547827E+02 0.37140724E+02 0.35976111E+02
0.34046584E+02 0.31363405E+02 0.27956123E+02 0.23871707E+02 0.19173225E+02
0.13938101E+02 0.82560219E+01 0.22265481E+01 -0.40435000E+01 -0.10442796E+02
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0.18026222E+01 0.25502037E+01 0.32560963E+01 0.39103902E+01 0.45014490E+01
0.50166555E+01 0.54431974E+01 0.57688586E+01 0.59827818E+01 0.60761712E+01
0.60429050E+01 0.58800346E+01 0.55881485E+01 0.51715887E+01 0.46385103E+01
0.40007814E+01 0.32737297E+01 0.24757442E+01 0.16277479E+01 0.75256277E+00
-0.12580893E+00 -0.98296029E+00 -0.17948815E+01 -0.25387589E+01 -0.31937399E+01
Real Space Part
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PAW radial sets
353 1.08182538047732
(5E20.12)
augmentation charges (non sperical)
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0.244270774135E+00
uccopancies in atom
0.200000000212E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00
grid
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aepotential
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-0.254158568013E+03 -0.255124011085E+03 -0.255783724037E+03 -0.256011503539E+03 -0.255695021949E+03
-0.254810510642E+03 -0.253458487874E+03 -0.251811206409E+03 -0.250013522812E+03 -0.248130000807E+03
-0.246162312877E+03 -0.244089600106E+03 -0.241893572610E+03 -0.239565075536E+03 -0.237101862280E+03
-0.234504904411E+03 -0.231776044329E+03 -0.228917229309E+03 -0.225930694438E+03 -0.222819448191E+03
-0.219587678195E+03 -0.216240931971E+03 -0.212786091186E+03 -0.209231202435E+03 -0.205585217767E+03
-0.201857726468E+03 -0.198058685557E+03 -0.194198199336E+03 -0.190286338864E+03 -0.186333014030E+03
-0.182347885280E+03 -0.178340312503E+03 -0.174319313826E+03 -0.170293539204E+03 -0.166271236232E+03
-0.162260215584E+03 -0.158267820213E+03 -0.154300909318E+03 -0.150365870843E+03 -0.146468661735E+03
-0.142614873143E+03 -0.138809795769E+03 -0.135058462163E+03 -0.131365649411E+03 -0.127735831472E+03
-0.124173102923E+03 -0.120681090228E+03 -0.117262881620E+03 -0.113920981629E+03 -0.110657307310E+03
-0.107473195394E+03 -0.104369432993E+03 -0.101346275276E+03 -0.984034574032E+02 -0.955401993834E+02
-0.927552052732E+02 -0.900466822825E+02 -0.874123890137E+02 -0.848497290243E+02 -0.823558888486E+02
-0.799280078815E+02 -0.775633623704E+02 -0.752595194830E+02 -0.730144682340E+02 -0.708266840125E+02
-0.686951425882E+02 -0.666192821379E+02 -0.645989236636E+02 -0.626341601353E+02 -0.607252245849E+02
-0.588723476702E+02 -0.570756167934E+02 -0.553348509341E+02 -0.536495063216E+02 -0.520186258951E+02
-0.504408393821E+02 -0.489144118963E+02 -0.474373300161E+02
core charge-density
0.603182393847E-02 0.640893237995E-02 0.680955524453E-02 0.723515273072E-02 0.768727512796E-02
0.816756831865E-02 0.867777961097E-02 0.921976392154E-02 0.979549032857E-02 0.104070490169E-01
0.110566586380E-01 0.117466741079E-01 0.124795948707E-01 0.132580736508E-01 0.140849257258E-01
0.149631387467E-01 0.158958831381E-01 0.168865231118E-01 0.179386283259E-01 0.190559862293E-01
0.202426151271E-01 0.215027780078E-01 0.228409971762E-01 0.242620697341E-01 0.257710839567E-01
0.273734366141E-01 0.290748512877E-01 0.308813977370E-01 0.327995123718E-01 0.348360198901E-01
0.369981561422E-01 0.392935922865E-01 0.417304603042E-01 0.443173799428E-01 0.470634871634E-01
0.499784641666E-01 0.530725710776E-01 0.563566793747E-01 0.598423071444E-01 0.635416562566E-01
0.674676515496E-01 0.716339821228E-01 0.760551448358E-01 0.807464901179E-01 0.857242701923E-01
0.910056898255E-01 0.966089597136E-01 0.102553352621E+00 0.108859262386E+00 0.115548265922E+00
0.122643188326E+00 0.130168171223E+00 0.138148744478E+00 0.146611901391E+00 0.155586177515E+00
0.165101733211E+00 0.175190440078E+00 0.185885971380E+00 0.197223896587E+00 0.209241780156E+00
0.221979284669E+00 0.235478278432E+00 0.249782947636E+00 0.264939913184E+00 0.280998352258E+00
0.298010124700E+00 0.316029904274E+00 0.335115314831E+00 0.355327071417E+00 0.376729126317E+00
0.399388820010E+00 0.423377036982E+00 0.448768366313E+00 0.475641266922E+00 0.504078237298E+00
0.534165989529E+00 0.565995627355E+00 0.599662827945E+00 0.635268027035E+00 0.672916606960E+00
0.712719087101E+00 0.754791316124E+00 0.799254665346E+00 0.846236222431E+00 0.895868984537E+00
0.948292049910E+00 0.100365080679E+01 0.106209711837E+01 0.112378950237E+01 0.118889330373E+01
0.125758085858E+01 0.133003164763E+01 0.140643243688E+01 0.148697740327E+01 0.157186824276E+01
0.166131425809E+01 0.175553242314E+01 0.185474742071E+01 0.195919165001E+01 0.206910520022E+01
0.218473578586E+01 0.230633863961E+01 0.243417635779E+01 0.256851869348E+01 0.270964229192E+01
0.285783036242E+01 0.301337228080E+01 0.317656311600E+01 0.334770307423E+01 0.352709685363E+01
0.371505290228E+01 0.391188257212E+01 0.411789916090E+01 0.433341683454E+01 0.455874942173E+01
0.479420907270E+01 0.504010477433E+01 0.529674071328E+01 0.556441447980E+01 0.584341510442E+01
0.613402092072E+01 0.643649724763E+01 0.675109388574E+01 0.707804242264E+01 0.741755334397E+01
0.776981294775E+01 0.813498006147E+01 0.851318256326E+01 0.890451371055E+01 0.930902828218E+01
0.972673854292E+01 0.101576100422E+02 0.106015572630E+02 0.110584391398E+02 0.115280544701E+02
0.120101372485E+02 0.125043519558E+02 0.130102888442E+02 0.135274592629E+02 0.140552910768E+02
0.145931242358E+02 0.151402065605E+02 0.156956898169E+02 0.162586261604E+02 0.168279650348E+02
0.174025506227E+02 0.179811199473E+02 0.185623017344E+02 0.191446161491E+02 0.197264755255E+02
0.203061862155E+02 0.208819516817E+02 0.214518769626E+02 0.220139746403E+02 0.225661724333E+02
0.231063225356E+02 0.236322128147E+02 0.241415799675E+02 0.246321247210E+02 0.251015291426E+02
0.255474761048E+02 0.259676709175E+02 0.263598651106E+02 0.267218823118E+02 0.270516461186E+02
0.273472098203E+02 0.276067877674E+02 0.278287881324E+02 0.280118467421E+02 0.281548615968E+02
0.282570276251E+02 0.283178711521E+02 0.283372834912E+02 0.283155530032E+02 0.282533948991E+02
0.281519780097E+02 0.280129476908E+02 0.278384439967E+02 0.276311142276E+02 0.273941189458E+02
0.271311305702E+02 0.268463236831E+02 0.265443562484E+02 0.262303410171E+02 0.259098065141E+02
0.255886471395E+02 0.252730620974E+02 0.249694830635E+02 0.246844907441E+02 0.244247207371E+02
0.241967593917E+02 0.240070306713E+02 0.238616753446E+02 0.237664241601E+02 0.237264670045E+02
0.237463203731E+02 0.238296958244E+02 0.239793723923E+02 0.241970762140E+02 0.244833708527E+02
0.248375619475E+02 0.252576198829E+02 0.257401241307E+02 0.262802327583E+02 0.268716803137E+02
0.275068068840E+02 0.281766205754E+02 0.288708949927E+02 0.295783025317E+02 0.302865834359E+02
0.309827496306E+02 0.316533213190E+02 0.322845932281E+02 0.328629262480E+02 0.333750590576E+02
0.338084332136E+02 0.341515241401E+02 0.343941695434E+02 0.345278860197E+02 0.345461640776E+02
0.344447315021E+02 0.342217749749E+02 0.338781101956E+02 0.334172914261E+02 0.328456524549E+02
0.321722724437E+02 0.314088619838E+02 0.305695669322E+02 0.296706901822E+02 0.287303343774E+02
0.277679716288E+02 0.268039494050E+02 0.258589448011E+02 0.249533821766E+02 0.241068314969E+02
0.233374064531E+02 0.226611824240E+02 0.220916545764E+02 0.216392559300E+02 0.213109542959E+02
0.211099457413E+02 0.210354608787E+02 0.210826984319E+02 0.212428976352E+02 0.215035553110E+02
0.218487840043E+02 0.222597962515E+02 0.227154921882E+02 0.231931259284E+02 0.236690275511E+02
0.241193576408E+02 0.245208692402E+02 0.248516494695E+02 0.250918118983E+02 0.252241118875E+02
0.252344605500E+02 0.251123181467E+02 0.248509539072E+02 0.244475658032E+02 0.239032602318E+02
0.232228975766E+02 0.224148149446E+02 0.214904418517E+02 0.204638281379E+02 0.193511058345E+02
0.181699081177E+02 0.169387688957E+02 0.156765261222E+02 0.144017506990E+02 0.131322209726E+02
0.118844603349E+02 0.106733524513E+02 0.951184446434E+01 0.841074409982E+01 0.737861058080E+01
0.642173264952E+01 0.554418168913E+01 0.474792521517E+01 0.403298960539E+01 0.339766993046E+01
0.283879103057E+01 0.235201611433E+01 0.193217717750E+01 0.157358608055E+01 0.127029435276E+01
0.101629808807E+01 0.805699811440E+00 0.632838460872E+00 0.492391657003E+00 0.379450874061E+00
0.289570223277E+00 0.218790931287E+00 0.163644781448E+00 0.121140408547E+00 0.887364783407E-01
0.643056096073E-01 0.460925317041E-01 0.326694936713E-01 0.228914030495E-01 0.158526162133E-01
0.108467633500E-01 0.733050001661E-02 0.489165478351E-02 0.322190023843E-02 0.209381536300E-02
0.134202650618E-02 0.848002439792E-03 0.528024127170E-03 0.323838884196E-03 0.195529064501E-03
0.116166267561E-03 0.678742863228E-04 0.389805660159E-04 0.219917983280E-04 0.121810920467E-04
0.662001064467E-05 0.352779281775E-05 0.184219226849E-05 0.942020412661E-06 0.471384447219E-06
0.230656509343E-06 0.110282662021E-06 0.514830969065E-07 0.234472474773E-07 0.104095394246E-07
0.450105974412E-08 0.189391755741E-08 0.774778903484E-09 0.307864820186E-09 0.118710895045E-09
0.443751031155E-10 0.160643709201E-10 0.562610689352E-11 0.190415983993E-11 0.622110996378E-12
0.195977187845E-12 0.594574252265E-13 0.173517895973E-13 0.486495336876E-14 0.130873245746E-14
0.337352662774E-15 0.832113018196E-16 0.196123005322E-16 0.441046222251E-17 0.944903358615E-18
0.192554167502E-18 0.372623814810E-19 0.683604900408E-20 0.118684969935E-20 0.194650506641E-21
0.301003692372E-22 0.438031726433E-23 0.598675243789E-24
kinetic energy-density
0.218023294474E+05 0.218483947069E+05 0.218978862414E+05 0.219509105399E+05 0.220075773789E+05
0.220680004099E+05 0.221322967459E+05 0.222005883672E+05 0.222730007745E+05 0.223496650231E+05
0.224307168837E+05 0.225162973124E+05 0.226065525457E+05 0.227016362256E+05 0.228017069964E+05
0.229069305995E+05 0.230174806343E+05 0.231335379450E+05 0.232552911956E+05 0.233829379937E+05
0.235166844618E+05 0.236567469527E+05 0.238033509708E+05 0.239567329260E+05 0.241171399954E+05
0.242848307865E+05 0.244600761285E+05 0.246431590159E+05 0.248343759266E+05 0.250340365681E+05
0.252424652711E+05 0.254600009686E+05 0.256869981877E+05 0.259238275530E+05 0.261708765791E+05
0.264285503399E+05 0.266972721942E+05 0.269774846757E+05 0.272696502746E+05 0.275742522510E+05
0.278917958089E+05 0.282228087832E+05 0.285678428538E+05 0.289274746349E+05 0.293023067228E+05
0.296929690393E+05 0.301001200223E+05 0.305244479791E+05 0.309666725330E+05 0.314275460740E+05
0.319078553291E+05 0.324084229900E+05 0.329301094277E+05 0.334738144655E+05 0.340404792834E+05
0.346310883485E+05 0.352466714515E+05 0.358883058819E+05 0.365571186015E+05 0.372542886088E+05
0.379810493001E+05 0.387386910321E+05 0.395285636945E+05 0.403520793997E+05 0.412107153801E+05
0.421060167417E+05 0.430395996689E+05 0.440131543775E+05 0.450284483860E+05 0.460873298765E+05
0.471917310396E+05 0.483436716483E+05 0.495452625962E+05 0.507987096866E+05 0.521063173521E+05
0.534704925143E+05 0.548937486420E+05 0.563787094437E+05 0.579281134309E+05 0.595448174579E+05
0.612318013598E+05 0.629921717063E+05 0.648291661075E+05 0.667461574989E+05 0.687466579714E+05
0.708343226414E+05 0.730129543765E+05 0.752865064464E+05 0.776590870376E+05 0.801349623075E+05
0.827185596221E+05 0.854144705857E+05 0.882274533210E+05 0.911624349863E+05 0.942245133097E+05
0.974189578270E+05 0.100751210409E+06 0.104226885340E+06 0.107851768410E+06 0.111631815274E+06
0.115573148751E+06 0.119682055397E+06 0.123964980358E+06 0.128428521521E+06 0.133079421862E+06
0.137924560410E+06 0.142970941551E+06 0.148225682254E+06 0.153695997664E+06 0.159389184177E+06
0.165312600427E+06 0.171473645530E+06 0.177879734864E+06 0.184538272732E+06 0.191456622026E+06
0.198642070598E+06 0.206101794128E+06 0.213842815325E+06 0.221871959186E+06 0.230195804168E+06
0.238820629361E+06 0.247752356722E+06 0.256996489170E+06 0.266558043892E+06 0.276441480444E+06
0.286650624522E+06 0.297188586245E+06 0.308057673517E+06 0.319259300732E+06 0.330793892285E+06
0.342660781196E+06 0.354858103829E+06 0.367382689472E+06 0.380229946832E+06 0.393393746386E+06
0.406866300471E+06 0.420638040594E+06 0.434697493750E+06 0.449031157960E+06 0.463623378271E+06
0.478456224842E+06 0.493509373636E+06 0.508759991844E+06 0.524182629541E+06 0.539749119332E+06
0.555428485804E+06 0.571186867234E+06 0.586987451653E+06 0.602790429574E+06 0.618552966072E+06
0.634229195085E+06 0.649770237820E+06 0.665124249419E+06 0.680236495305E+06 0.695049460884E+06
0.709502997143E+06 0.723534504547E+06 0.737079157803E+06 0.750070173910E+06 0.762439124835E+06
0.774116296943E+06 0.785031097600E+06 0.795112509890E+06 0.804289594866E+06 0.812492040722E+06
0.819650756830E+06 0.825698510221E+06 0.830570600701E+06 0.834205569975E+06 0.836545938823E+06
0.837538965510E+06 0.837137417124E+06 0.835300344461E+06 0.831993850120E+06 0.827191837968E+06
0.820876731590E+06 0.813040148040E+06 0.803683512944E+06 0.792818602155E+06 0.780467995236E+06
0.766665426098E+06 0.751456016467E+06 0.734896379027E+06 0.717054578077E+06 0.698009937508E+06
0.677852687975E+06 0.656683447682E+06 0.634612534013E+06 0.611759106237E+06 0.588250142530E+06
0.564219257530E+06 0.539805369394E+06 0.515151228347E+06 0.490401821751E+06 0.465702674214E+06
0.441198067924E+06 0.417029211544E+06 0.393332394937E+06 0.370237170599E+06 0.347864605520E+06
0.326325646023E+06 0.305719633683E+06 0.286133004141E+06 0.267638194104E+06 0.250292776101E+06
0.234138836136E+06 0.219202605692E+06 0.205494356387E+06 0.193008562307E+06 0.181724331369E+06
0.171606102377E+06 0.162604599326E+06 0.154658027984E+06 0.147693494080E+06 0.141628615836E+06
0.136373298570E+06 0.131831634362E+06 0.127903886347E+06 0.124488515163E+06 0.121484203610E+06
0.118791835858E+06 0.116316388448E+06 0.113968691930E+06 0.111667025128E+06 0.109338506912E+06
0.106920254764E+06 0.104360283891E+06 0.101618125978E+06 0.986651527044E+05 0.954845958920E+05
0.920712639264E+05 0.884309626856E+05 0.845796387533E+05 0.805422722037E+05 0.763515553267E+05
0.720463998940E+05 0.676703189321E+05 0.632697280665E+05 0.588922105960E+05 0.545847925154E+05
0.503922849041E+05 0.463557642247E+05 0.425112697867E+05 0.388887960362E+05 0.355116258928E+05
0.323960092959E+05 0.295511413646E+05 0.269793780215E+05 0.246766471851E+05 0.226330392044E+05
0.208335642022E+05 0.192590508286E+05 0.178871464847E+05 0.166933708136E+05 0.156521717877E+05
0.147379353416E+05 0.139259044353E+05 0.131929711256E+05 0.125183153340E+05 0.118838748011E+05
0.112746419822E+05 0.106787935441E+05 0.100876667029E+05 0.949560304084E+04 0.889968466899E+04
0.829938952067E+04 0.769619264822E+04 0.709313863174E+04 0.649440739194E+04 0.590489219094E+04
0.532980550183E+04 0.477432463392E+04 0.424328913445E+04 0.374095837761E+04 0.327083831355E+04
0.283558452353E+04 0.243697731030E+04 0.207595343921E+04 0.175266025396E+04 0.146649702360E+04
0.121613947809E+04 0.999590699513E+03 0.814311063366E+03 0.657420821490E+03 0.525908881273E+03
0.416783672175E+03 0.327163651098E+03 0.254331166659E+03 0.195769092785E+03 0.149186718058E+03
0.112535435534E+03 0.840141686536E+02 0.620654506900E+02 0.453638825043E+02 0.327989922539E+02
0.234544564334E+02 0.165854041848E+02 0.115952287220E+02 0.801302114555E+01 0.547244400892E+01
0.369258855942E+01 0.246111939526E+01 0.161981155104E+01 0.105243131026E+01 0.674802798216E+00
0.426833778587E+00 0.266239632872E+00 0.163696737635E+00 0.991676978006E-01 0.591644757495E-01
0.347454914704E-01 0.200750776821E-01 0.114051489769E-01 0.636769891912E-02 0.349175984974E-02
0.187939816869E-02 0.992266013655E-03 0.513552270123E-03 0.260369854261E-03 0.129222555415E-03
0.627348909786E-04 0.297696748766E-04 0.137972696284E-04 0.624043931527E-05 0.275218480788E-05
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0.715241773078E-20 0.103834500024E-20 0.141587158534E-21
mkinetic energy-density pseudized
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local pseudopotential core
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-0.518119509256E+02 -0.501802155521E+02 -0.485998691466E+02
pspotential valence only
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-0.124173102923E+03 -0.120681090228E+03 -0.117262881620E+03 -0.113920981629E+03 -0.110657307310E+03
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-0.504408393821E+02 -0.489144118964E+02 -0.474373300161E+02
core charge-density (pseudized)
0.333722281530E-10 0.355778787458E-10 0.379293060747E-10 0.404361448735E-10 0.431086666587E-10
0.459578218158E-10 0.489952844676E-10 0.522335003077E-10 0.556857375950E-10 0.593661415198E-10
0.632897921616E-10 0.674727662786E-10 0.719322031801E-10 0.766863749536E-10 0.817547613324E-10
0.871581295120E-10 0.929186192414E-10 0.990598335384E-10 0.105606935401E-09 0.112586750909E-09
0.120027879142E-09 0.127960809362E-09 0.136418045938E-09 0.145434241530E-09 0.155046339076E-09
0.165293723160E-09 0.176218381386E-09 0.187865076421E-09 0.200281529400E-09 0.213518615463E-09
0.227630572209E-09 0.242675221928E-09 0.258714208522E-09 0.275813250085E-09 0.294042408175E-09
0.313476374885E-09 0.334194778882E-09 0.356282511683E-09 0.379830075485E-09 0.404933953985E-09
0.431697007718E-09 0.460228895511E-09 0.490646523803E-09 0.523074525650E-09 0.557645771400E-09
0.594501913111E-09 0.633793964956E-09 0.675682921988E-09 0.720340419793E-09 0.767949437753E-09
0.818705048777E-09 0.872815218594E-09 0.930501657867E-09 0.992000730621E-09 0.105756442272E-08
0.112746137435E-08 0.120197798074E-08 0.128141956561E-08 0.136611163222E-08 0.145640119708E-08
0.155265821179E-08 0.165527707886E-08 0.176467826774E-08 0.188131003762E-08 0.200565027414E-08
0.213820844742E-08 0.227952769954E-08 0.243018707004E-08 0.259080386836E-08 0.276203620324E-08
0.294458567921E-08 0.313920027126E-08 0.334667738956E-08 0.356786714675E-08 0.380367584109E-08
0.405506966984E-08 0.432307868813E-08 0.460880102937E-08 0.491340740466E-08 0.523814589951E-08
0.558434708767E-08 0.595342948280E-08 0.634690535057E-08 0.676638690479E-08 0.721359291308E-08
0.769035573907E-08 0.819862885008E-08 0.874049482089E-08 0.931817386652E-08 0.993403293893E-08
0.105905954249E-07 0.112905514846E-07 0.120367690741E-07 0.128323056953E-07 0.136804209233E-07
0.145845897611E-07 0.155485168769E-07 0.165761517829E-07 0.176717050162E-07 0.188396653898E-07
0.200848183832E-07 0.214122657486E-07 0.228274464125E-07 0.243361587585E-07 0.259445843829E-07
0.276593134200E-07 0.294873715403E-07 0.314362487339E-07 0.335139299947E-07 0.357289280328E-07
0.380903181482E-07 0.406077754092E-07 0.432916142866E-07 0.461528309072E-07 0.492031480992E-07
0.524550634132E-07 0.559219003168E-07 0.596178627702E-07 0.635580934092E-07 0.677587355702E-07
0.722369994140E-07 0.770112324172E-07 0.821009945205E-07 0.875271382409E-07 0.933118940752E-07
0.994789615455E-07 0.106053606257E-06 0.113062763368E-06 0.120535147889E-06 0.128501372272E-06
0.136994071763E-06 0.146048038023E-06 0.155700361591E-06 0.165990583731E-06 0.176960858322E-06
0.188656124420E-06 0.201124290227E-06 0.214416429187E-06 0.228586989034E-06 0.243694014633E-06
0.259799385523E-06 0.276969069135E-06 0.295273390718E-06 0.314787321060E-06 0.335590783198E-06
0.357768979349E-06 0.381412739390E-06 0.406618892323E-06 0.433490662221E-06 0.462138090264E-06
0.492678484584E-06 0.525236899750E-06 0.559946647826E-06 0.596949843080E-06 0.636397982558E-06
0.678452564862E-06 0.723285749638E-06 0.771081060452E-06 0.822034133867E-06 0.876353517770E-06
0.934261522152E-06 0.995995125763E-06 0.106180694230E-05 0.113196625000E-05 0.120676008874E-05
0.128649442915E-05 0.137149541820E-05 0.146211070648E-05 0.155871086225E-05 0.166169087809E-05
0.177147177589E-05 0.188850231675E-05 0.201326082244E-05 0.214625711563E-05 0.228803458647E-05
0.243917239372E-05 0.260028780896E-05 0.277203871297E-05 0.295512625414E-05 0.315029767897E-05
0.335834934574E-05 0.358012993289E-05 0.381654385419E-05 0.406855489398E-05 0.433719007590E-05
0.462354377990E-05 0.492878212276E-05 0.525414761846E-05 0.560096413554E-05 0.597064216954E-05
0.636468444975E-05 0.678469190032E-05 0.723236997700E-05 0.770953540186E-05 0.821812331945E-05
0.876019489897E-05 0.933794540842E-05 0.995371278761E-05 0.106099867484E-04 0.113094184318E-04
0.120548306520E-04 0.128492287606E-04 0.136958121627E-04 0.145979865198E-04 0.155593766750E-04
0.165838403367E-04 0.176754825575E-04 0.188386710467E-04 0.200780523552E-04 0.213985689703E-04
0.228054773604E-04 0.243043670074E-04 0.259011804652E-04 0.276022344800E-04 0.294142422081E-04
0.313443365637E-04 0.334000947255E-04 0.355895638278E-04 0.379212878569E-04 0.404043357658E-04
0.430483308139E-04 0.458634811292E-04 0.488606114785E-04 0.520511962175E-04 0.554473933790E-04
0.590620798376E-04 0.629088874660E-04 0.670022401769E-04 0.713573917113E-04 0.759904640028E-04
0.809184859059E-04 0.861594320340E-04 0.917322613988E-04 0.976569554863E-04 0.103954555333E-03
0.110647197096E-03 0.117758145512E-03 0.125311824562E-03 0.133333844519E-03 0.141851024456E-03
0.150891409137E-03 0.160484279059E-03 0.170660152235E-03 0.181450776114E-03 0.192889107814E-03
0.205009280597E-03 0.217846554262E-03 0.231437246823E-03 0.245818644521E-03 0.261028886892E-03
0.277106823200E-03 0.294091836171E-03 0.312023628517E-03 0.330941967280E-03 0.350886380560E-03
0.371895800696E-03 0.394008147444E-03 0.417259844249E-03 0.441685260162E-03 0.467316069569E-03
0.494180521447E-03 0.522302609607E-03 0.551701135160E-03 0.582388652445E-03 0.614370289831E-03
0.647642437296E-03 0.682191293506E-03 0.717991266393E-03 0.755003223068E-03 0.793172587392E-03
0.832427286864E-03 0.872675554740E-03 0.913803598785E-03 0.955673154793E-03 0.998118951387E-03
0.104094612271E-02 0.108392761773E-02 0.112680166919E-02 0.116926940205E-02 0.121099268034E-02
0.125159231346E-02 0.129064676723E-02 0.132769155188E-02 0.136221948782E-02 0.139368208003E-02
0.142149226175E-02 0.144502879662E-02 0.146364265267E-02 0.147666567957E-02 0.148342192685E-02
0.148324193176E-02 0.147548027411E-02 0.145953663411E-02 0.143488048940E-02 0.140107943832E-02
0.135783092747E-02 0.130499687970E-02 0.124264035340E-02 0.117106290382E-02 0.109084075675E-02
0.100285724166E-02 0.908328175209E-03 0.808816058492E-03 0.706228094464E-03 0.602792213383E-03
0.501004614828E-03 0.403541936114E-03 0.313131227821E-03 0.232371697554E-03 0.163503964070E-03
0.108125678687E-03 0.668571734303E-04 0.389676222175E-04 0.219917983280E-04 0.121810920467E-04
0.662001064467E-05 0.352779281775E-05 0.184219226849E-05 0.942020412661E-06 0.471384447219E-06
0.230656509343E-06 0.110282662021E-06 0.514830969065E-07 0.234472474773E-07 0.104095394246E-07
0.450105974412E-08 0.189391755741E-08 0.774778903484E-09 0.307864820186E-09 0.118710895045E-09
0.443751031155E-10 0.160643709201E-10 0.562610689352E-11 0.190415983993E-11 0.622110996378E-12
0.195977187845E-12 0.594574252265E-13 0.173517895973E-13 0.486495336876E-14 0.130873245746E-14
0.337352662774E-15 0.832113018196E-16 0.196123005322E-16 0.441046222251E-17 0.944903358615E-18
0.192554167502E-18 0.372623814810E-19 0.683604900408E-20 0.118684969935E-20 0.194650506641E-21
0.301003692372E-22 0.438031726433E-23 0.598675243789E-24
pseudo wavefunction
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ae wavefunction
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pseudo wavefunction
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ae wavefunction
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0.174721996221E+00 0.155819002742E+00 0.138237444842E+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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ae wavefunction
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pseudo wavefunction
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0.794280507368E+00 0.000000000000E+00 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
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
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0.794280507368E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
End of Dataset
PAW_PBE Sn_d 06Sep2000
14.0000000000000
parameters from PSCTR are:
VRHFIN =Sn: s2p2
LEXCH = PE
EATOM = 1893.1092 eV, 139.1396 Ry
TITEL = PAW_PBE Sn_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.300 partial core radius
POMASS = 118.710; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.960; RWIGS = 1.566 wigner-seitz radius (au A)
ENMAX = 241.083; ENMIN = 180.812 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 439.825
DEXC = 0.000
RMAX = 2.560 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.659 radius for radial grids
RDEPT = 2.046 core radius for aug-charge
Atomic configuration
12 entries
n l j E occ.
1 0 0.50 -29007.2859 2.0000
2 0 0.50 -4378.8056 2.0000
2 1 1.50 -3930.4293 6.0000
3 0 0.50 -845.0264 2.0000
3 1 1.50 -698.5725 6.0000
3 2 2.50 -473.2839 10.0000
4 0 0.50 -133.9036 2.0000
4 1 1.50 -89.6752 6.0000
4 2 2.50 -25.8375 10.0000
5 0 0.50 -10.5484 2.0000
5 1 0.50 -3.6940 2.0000
4 3 2.50 -2.7416 0.0000
Description
l E TYP RCUT TYP RCUT
2 -25.8374624 23 2.500
2 -5.4423304 23 2.500
0 -10.5483727 23 2.500
0 13.6058260 23 2.500
1 -3.6939829 23 2.500
1 1.9821976 23 2.500
3 -1.3605826 7 2.500
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
108. 106. 105. 104. 103. 101. 99.7 98.9
97.1 95.2 94.3 92.3 90.2 88.0 85.7 83.3
80.8 78.2 75.6 71.4 68.6 65.8 61.4 58.4
55.5 51.1 46.7 43.9 39.7 35.7 31.8 28.2
24.8 21.6 18.7 16.0 12.9 10.8 8.43 6.91
5.20 3.83 2.76 1.93 1.31 0.863 0.550 0.298
0.178 0.951E-01 0.578E-01 0.462E-01 0.422E-01 0.419E-01 0.403E-01 0.365E-01
0.309E-01 0.231E-01 0.159E-01 0.104E-01 0.687E-02 0.509E-02 0.445E-02 0.433E-02
0.424E-02 0.386E-02 0.318E-02 0.239E-02 0.160E-02 0.116E-02 0.933E-03 0.881E-03
0.862E-03 0.788E-03 0.631E-03 0.474E-03 0.339E-03 0.273E-03 0.256E-03 0.247E-03
0.217E-03 0.169E-03 0.125E-03 0.992E-04 0.931E-04 0.884E-04 0.752E-04 0.564E-04
0.439E-04 0.401E-04 0.379E-04 0.325E-04 0.244E-04 0.202E-04 0.189E-04 0.171E-04
0.134E-04 0.109E-04 0.100E-04 0.911E-05
END of PSCTR-controll parameters
local part
75.5890395431569
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0.80108288E+02 0.80157636E+02 0.80215817E+02 0.80282731E+02 0.80358244E+02
0.80442182E+02 0.80534337E+02 0.80634460E+02 0.80742266E+02 0.80857433E+02
0.80979609E+02 0.81108409E+02 0.81243416E+02 0.81384188E+02 0.81530249E+02
0.81681095E+02 0.81836188E+02 0.81994953E+02 0.82156782E+02 0.82321025E+02
0.82486993E+02 0.82653959E+02 0.82821152E+02 0.82987767E+02 0.83152959E+02
0.83315847E+02 0.83475519E+02 0.83631027E+02 0.83781397E+02 0.83925624E+02
0.84062676E+02 0.84191500E+02 0.84311017E+02 0.84420133E+02 0.84517733E+02
0.84602695E+02 0.84673884E+02 0.84730164E+02 0.84770399E+02 0.84793455E+02
0.84798213E+02 0.84783563E+02 0.84748418E+02 0.84691712E+02 0.84612407E+02
0.84509499E+02 0.84382023E+02 0.84229053E+02 0.84049712E+02 0.83843176E+02
0.83608678E+02 0.83345512E+02 0.83053037E+02 0.82730685E+02 0.82377960E+02
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0.20855955E+02 0.20628836E+02 0.20406396E+02 0.20188008E+02 0.19973089E+02
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0.29929466E+01 0.29779478E+01 0.29631083E+01 0.29484229E+01 0.29338861E+01
0.29194914E+01 0.29052317E+01 0.28910995E+01 0.28770865E+01 0.28631842E+01
0.28493838E+01 0.28356762E+01 0.28220521E+01 0.28085024E+01 0.27950178E+01
0.27815895E+01 0.27682087E+01 0.27548672E+01 0.27415570E+01 0.27282709E+01
0.27150024E+01 0.27017453E+01 0.26884947E+01 0.26752462E+01 0.26619965E+01
0.26487432E+01 0.26354850E+01 0.26222214E+01 0.26089532E+01 0.25956821E+01
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0.18076796E+01 0.17988049E+01 0.17900094E+01 0.17813054E+01 0.17727043E+01
0.17642174E+01 0.17558550E+01 0.17476269E+01 0.17395418E+01 0.17316079E+01
0.17238319E+01 0.17162201E+01 0.17087772E+01 0.17015071E+01 0.16944124E+01
0.16874948E+01 0.16807547E+01 0.16741912E+01 0.16678026E+01 0.16615858E+01
0.16555366E+01 0.16496501E+01 0.16439201E+01 0.16383394E+01 0.16329002E+01
0.16275936E+01 0.16224103E+01 0.16173402E+01 0.16123725E+01 0.16074962E+01
0.16026999E+01 0.15979718E+01 0.15933001E+01 0.15886728E+01 0.15840782E+01
0.15795043E+01 0.15749398E+01 0.15703734E+01 0.15657943E+01 0.15611922E+01
0.15565575E+01 0.15518811E+01 0.15471548E+01 0.15423710E+01 0.15375229E+01
0.15326049E+01 0.15276120E+01 0.15225403E+01 0.15173868E+01 0.15121494E+01
0.15068272E+01 0.15014200E+01 0.14959289E+01 0.14903555E+01 0.14847027E+01
0.14789741E+01 0.14731741E+01 0.14673081E+01 0.14613818E+01 0.14554020E+01
0.14493757E+01 0.14433108E+01 0.14372152E+01 0.14310976E+01 0.14249667E+01
0.14188314E+01 0.14127009E+01 0.14065844E+01 0.14004908E+01 0.13944294E+01
0.13884087E+01 0.13824374E+01 0.13765237E+01 0.13706752E+01 0.13648994E+01
0.13592029E+01 0.13535921E+01 0.13480724E+01 0.13426487E+01 0.13373254E+01
0.13321060E+01 0.13269932E+01 0.13219890E+01 0.13170949E+01 0.13123112E+01
0.13076378E+01 0.13030738E+01 0.12986175E+01 0.12942664E+01 0.12900178E+01
0.12858679E+01 0.12818125E+01 0.12778471E+01 0.12739664E+01 0.12701648E+01
0.12664364E+01 0.12627749E+01 0.12591739E+01 0.12556266E+01 0.12521262E+01
0.12486658E+01 0.12452385E+01 0.12418374E+01 0.12384560E+01 0.12350875E+01
0.12317256E+01 0.12283643E+01 0.12249979E+01 0.12216210E+01 0.12182286E+01
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0.11596326E+01 0.11556841E+01 0.11517130E+01 0.11477228E+01 0.11437172E+01
0.11397002E+01 0.11356758E+01 0.11316481E+01 0.11276214E+01 0.11235999E+01
0.11195876E+01 0.11155887E+01 0.11116071E+01 0.11076467E+01 0.11037111E+01
0.10998037E+01 0.10959278E+01 0.10920862E+01 0.10882817E+01 0.10845166E+01
0.10807931E+01 0.10771127E+01 0.10734771E+01 0.10698873E+01 0.10663440E+01
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0.10460636E+01 0.10428410E+01 0.10396603E+01 0.10365196E+01 0.10334172E+01
0.10303509E+01 0.10273187E+01 0.10243183E+01 0.10213474E+01 0.10184036E+01
0.10154845E+01 0.10125878E+01 0.10097111E+01 0.10068522E+01 0.10040088E+01
0.10011790E+01 0.99836072E+00 0.99555211E+00 0.99275152E+00 0.98995742E+00
0.98716845E+00 0.98438344E+00 0.98160139E+00 0.97882150E+00 0.97604315E+00
0.97326594E+00 0.97048960E+00 0.96771410E+00 0.96493952E+00 0.96216614E+00
0.95939435E+00 0.95662469E+00 0.95385782E+00 0.95109448E+00 0.94833552E+00
0.94558184E+00 0.94283440E+00 0.94009419E+00 0.93736222E+00 0.93463952E+00
0.93192706E+00 0.92922581E+00 0.92653667E+00 0.92386048E+00 0.92119798E+00
0.91854983E+00 0.91591659E+00 0.91329870E+00 0.91069649E+00 0.90811016E+00
0.90553979E+00 0.90298532E+00 0.90044659E+00 0.89792328E+00 0.89541496E+00
0.89292109E+00 0.89044100E+00 0.88797392E+00 0.88551898E+00 0.88307526E+00
0.88064172E+00 0.87821731E+00 0.87580093E+00 0.87339144E+00 0.87098773E+00
0.86858865E+00 0.86619311E+00 0.86380004E+00 0.86140843E+00 0.85901733E+00
0.85662589E+00 0.85423333E+00 0.85183899E+00 0.84944233E+00 0.84704296E+00
0.84464060E+00 0.84223514E+00 0.83982662E+00 0.83741522E+00 0.83500131E+00
0.83258537E+00 0.83016805E+00 0.82775017E+00 0.82533266E+00 0.82291660E+00
0.82050319E+00 0.81809377E+00 0.81568974E+00 0.81329265E+00 0.81090408E+00
0.80852570E+00 0.80615921E+00 0.80380632E+00 0.80146878E+00 0.79914829E+00
0.79684653E+00 0.79456514E+00 0.79230568E+00 0.79006962E+00 0.78785833E+00
0.78567307E+00 0.78351497E+00 0.78138498E+00 0.77928393E+00 0.77721243E+00
0.77517094E+00 0.77315971E+00 0.77117879E+00 0.76922801E+00 0.76730701E+00
0.76541523E+00 0.76355188E+00 0.76171599E+00 0.75990640E+00 0.75812174E+00
0.75636049E+00 0.75462094E+00 0.75290125E+00 0.75119943E+00 0.74951336E+00
0.74784082E+00 0.74617951E+00 0.74452705E+00 0.74288105E+00 0.74123906E+00
0.73959866E+00 0.73795744E+00 0.73631304E+00 0.73466317E+00 0.73300562E+00
0.73133831E+00 0.72965925E+00 0.72796663E+00 0.72625880E+00 0.72453426E+00
0.72279174E+00 0.72103017E+00 0.71924869E+00 0.71744670E+00 0.71562380E+00
0.71377986E+00 0.71191499E+00 0.71002954E+00 0.70812409E+00 0.70619949E+00
0.70425678E+00 0.70229726E+00 0.70032240E+00 0.69833392E+00 0.69633368E+00
0.69432375E+00 0.69230634E+00 0.69028377E+00 0.68825851E+00 0.68623311E+00
0.68421017E+00 0.68219235E+00 0.68018232E+00 0.67818276E+00 0.67619631E+00
0.67422555E+00 0.67227300E+00 0.67034108E+00 0.66843211E+00 0.66654823E+00
0.66469147E+00 0.66286364E+00 0.66106639E+00 0.65930113E+00 0.65756908E+00
0.65587118E+00 0.65420817E+00 0.65258052E+00 0.65098844E+00 0.64943190E+00
0.64791060E+00 0.64642401E+00 0.64497132E+00 0.64355151E+00 0.64216332E+00
0.64080525E+00 0.63947560E+00 0.63817249E+00 0.63689383E+00 0.63563740E+00
0.63440082E+00 0.63318160E+00 0.63197716E+00 0.63078482E+00 0.62960189E+00
0.62842561E+00 0.62725327E+00 0.62608212E+00 0.62490950E+00 0.62373280E+00
0.62254948E+00 0.62135713E+00 0.62015348E+00 0.61893637E+00 0.61770386E+00
0.61645415E+00 0.61518567E+00 0.61389705E+00 0.61258715E+00 0.61125505E+00
0.60990008E+00 0.60852182E+00 0.60712006E+00 0.60569487E+00 0.60424654E+00
0.60277560E+00 0.60128283E+00 0.59976921E+00 0.59823596E+00 0.59668448E+00
0.59511638E+00 0.59353343E+00 0.59193757E+00 0.59033085E+00 0.58871547E+00
0.58709371E+00 0.58546793E+00 0.58384054E+00 0.58221399E+00 0.58059075E+00
0.57897327E+00 0.57736399E+00 0.57576526E+00 0.57417940E+00 0.57260862E+00
0.57105503E+00 0.56952059E+00 0.56800714E+00 0.56651633E+00 0.56504966E+00
0.56360845E+00 0.56219380E+00 0.56080662E+00 0.55944762E+00 0.55811730E+00
0.55681593E+00 0.55554358E+00 0.55430009E+00 0.55308511E+00 0.55189806E+00
0.55073819E+00 0.54960453E+00 0.54849594E+00 0.54741112E+00 0.54634861E+00
0.54530681E+00 0.54428400E+00 0.54327835E+00 0.54228793E+00 0.54131077E+00
0.54034482E+00 0.53938798E+00 0.53843817E+00 0.53749328E+00 0.53655124E+00
0.53560999E+00 0.53466755E+00 0.53372200E+00 0.53277151E+00 0.53181437E+00
0.53084896E+00 0.52987379E+00 0.52888755E+00 0.52788903E+00 0.52687720E+00
0.52585120E+00 0.52481032E+00 0.52375403E+00 0.52268198E+00 0.52159400E+00
0.52049007E+00 0.51937036E+00 0.51823521E+00 0.51708512E+00 0.51592074E+00
0.51474286E+00 0.51355242E+00 0.51235046E+00 0.51113816E+00 0.50991678E+00
0.50868767E+00 0.50745226E+00 0.50621203E+00 0.50496851E+00 0.50372325E+00
0.50247784E+00 0.50123386E+00 0.49999285E+00 0.49875636E+00 0.49752587E+00
0.49630282E+00 0.49508858E+00 0.49388443E+00 0.49269157E+00 0.49151110E+00
0.49034402E+00 0.48919121E+00 0.48805344E+00 0.48693134E+00 0.48582544E+00
0.48473612E+00 0.48366364E+00 0.48260812E+00 0.48156957E+00 0.48054784E+00
0.47954270E+00 0.47855377E+00 0.47758059E+00 0.47662256E+00 0.47567902E+00
0.47474921E+00 0.47383229E+00 0.47292735E+00 0.47203345E+00 0.47114956E+00
0.47027465E+00 0.46940763E+00 0.46854743E+00 0.46769294E+00 0.46684309E+00
0.46599680E+00 0.46515303E+00 0.46431079E+00 0.46346910E+00 0.46262707E+00
0.46178385E+00 0.46093867E+00 0.46009081E+00 0.45923965E+00 0.45838464E+00
0.45752531E+00 0.45666128E+00 0.45579226E+00 0.45491804E+00 0.45403851E+00
0.45315364E+00 0.45226348E+00 0.45136817E+00 0.45046790E+00 0.44956297E+00
0.44865372E+00 0.44774054E+00 0.44682389E+00 0.44590427E+00 0.44498221E+00
gradient corrections used for XC
5
core charge-density (partial)
0.63777845E+00 0.63750277E+00 0.63667637E+00 0.63530122E+00 0.63338058E+00
0.63091900E+00 0.62792229E+00 0.62439753E+00 0.62035299E+00 0.61579817E+00
0.61074370E+00 0.60520133E+00 0.59918390E+00 0.59270527E+00 0.58578026E+00
0.57842464E+00 0.57065505E+00 0.56248890E+00 0.55394440E+00 0.54504041E+00
0.53579640E+00 0.52623243E+00 0.51636901E+00 0.50622708E+00 0.49582792E+00
0.48519307E+00 0.47434431E+00 0.46330352E+00 0.45209268E+00 0.44073372E+00
0.42924856E+00 0.41765895E+00 0.40598645E+00 0.39425237E+00 0.38247769E+00
0.37068303E+00 0.35888858E+00 0.34711403E+00 0.33537856E+00 0.32370077E+00
0.31209865E+00 0.30058952E+00 0.28919002E+00 0.27791605E+00 0.26678278E+00
0.25580459E+00 0.24499504E+00 0.23436691E+00 0.22393211E+00 0.21370174E+00
0.20368601E+00 0.19389430E+00 0.18433512E+00 0.17501613E+00 0.16594413E+00
0.15712508E+00 0.14856410E+00 0.14026549E+00 0.13223277E+00 0.12446863E+00
0.11697504E+00 0.10975318E+00 0.10280356E+00 0.96125951E-01 0.89719488E-01
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0.12236278E-05 0.12739480E-05 0.13127207E-05 0.13397858E-05 0.13550848E-05
0.13586593E-05 0.13506496E-05 0.13312918E-05 0.13009145E-05 0.12599346E-05
0.12088527E-05 0.11482475E-05 0.10787698E-05 0.10011361E-05 0.91612126E-06
0.82455168E-06 0.72729709E-06 0.62526279E-06 0.51938151E-06 0.41060512E-06
0.29989630E-06 0.18822032E-06 0.76536813E-07 -0.34208206E-07 -0.14309015E-06
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0.27267594E-06 0.35028833E-06 0.42387463E-06 0.49286652E-06 0.55674230E-06
0.61503057E-06 0.66731356E-06 0.71322993E-06 0.75247701E-06 0.78481264E-06
0.81005630E-06 0.82808987E-06 0.83885776E-06 0.84236652E-06 0.83868397E-06
0.82793779E-06 0.81031364E-06 0.78605283E-06 0.75544952E-06 0.71884753E-06
0.67663679E-06 0.62924942E-06 0.57715552E-06 0.52085872E-06 0.46089145E-06
0.39781009E-06 0.33218995E-06 0.26462016E-06 0.19569855E-06 0.12602641E-06
0.56203483E-07 -0.13177179E-07 -0.81534059E-07 -0.14830196E-06 -0.21293656E-06
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0.68840570E-08 0.61751476E-07 0.11540076E-06 0.16739328E-06 0.21730994E-06
0.26475452E-06 0.30935668E-06 0.35077479E-06 0.38869843E-06 0.42285062E-06
0.45298977E-06 0.47891119E-06 0.50044844E-06 0.51747422E-06 0.52990091E-06
0.53768090E-06 0.54080640E-06 0.53930908E-06 0.53325927E-06 0.52276488E-06
0.50797004E-06 0.48905343E-06 0.46622633E-06 0.43973044E-06 0.40983547E-06
0.37683650E-06 0.34105119E-06 0.30281680E-06 0.26248713E-06 0.22042932E-06
0.17702058E-06 0.13264488E-06 0.87689636E-07 0.42542405E-07 -0.24124007E-08
-0.46796711E-07 -0.90241912E-07 -0.13239184E-06 -0.17290563E-06 -0.21146041E-06
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-0.39809536E-06 -0.37987759E-06 -0.35865893E-06 -0.33465487E-06 -0.30810183E-06
atomic pseudo charge-density
0.14000000E+02 0.13985961E+02 0.13944033E+02 0.13874774E+02 0.13779091E+02
0.13658208E+02 0.13513626E+02 0.13347071E+02 0.13160440E+02 0.12955752E+02
0.12735088E+02 0.12500545E+02 0.12254193E+02 0.11998033E+02 0.11733972E+02
0.11463795E+02 0.11189153E+02 0.10911548E+02 0.10632335E+02 0.10352717E+02
0.10073750E+02 0.97963519E+01 0.95213089E+01 0.92492863E+01 0.89808390E+01
0.87164225E+01 0.84564036E+01 0.82010708E+01 0.79506444E+01 0.77052852E+01
0.74651032E+01 0.72301651E+01 0.70005011E+01 0.67761111E+01 0.65569701E+01
0.63430330E+01 0.61342385E+01 0.59305128E+01 0.57317730E+01 0.55379292E+01
0.53488871E+01 0.51645497E+01 0.49848191E+01 0.48095975E+01 0.46387881E+01
0.44722966E+01 0.43100308E+01 0.41519019E+01 0.39978244E+01 0.38477163E+01
0.37014994E+01 0.35590990E+01 0.34204440E+01 0.32854666E+01 0.31541026E+01
0.30262905E+01 0.29019717E+01 0.27810904E+01 0.26635928E+01 0.25494273E+01
0.24385441E+01 0.23308948E+01 0.22264324E+01 0.21251109E+01 0.20268851E+01
0.19317104E+01 0.18395427E+01 0.17503380E+01 0.16640525E+01 0.15806424E+01
0.15000635E+01 0.14222714E+01 0.13472214E+01 0.12748683E+01 0.12051663E+01
0.11380691E+01 0.10735298E+01 0.10115008E+01 0.95193393E+00 0.89478038E+00
0.83999064E+00 0.78751463E+00 0.73730167E+00 0.68930050E+00 0.64345936E+00
0.59972601E+00 0.55804776E+00 0.51837156E+00 0.48064403E+00 0.44481154E+00
0.41082024E+00 0.37861615E+00 0.34814522E+00 0.31935339E+00 0.29218665E+00
0.26659113E+00 0.24251313E+00 0.21989922E+00 0.19869629E+00 0.17885161E+00
0.16031290E+00 0.14302837E+00 0.12694682E+00 0.11201766E+00 0.98190962E-01
0.85417556E-01 0.73649032E-01 0.62837813E-01 0.52937196E-01 0.43901389E-01
0.35685559E-01 0.28245862E-01 0.21539485E-01 0.15524668E-01 0.10160743E-01
0.54081512E-02 0.12284723E-02 -0.24155584E-02 -0.55600310E-02 -0.82398470E-02
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-0.68199098E-03 0.31822919E-03 0.12728167E-02 0.21775149E-02 0.30287413E-02
0.38235528E-02 0.45596118E-02 0.52351514E-02 0.58489415E-02 0.64002544E-02
0.68888313E-02 0.73148488E-02 0.76788859E-02 0.79818913E-02 0.82251521E-02
0.84102620E-02 0.85390909E-02 0.86137555E-02 0.86365898E-02 0.86101177E-02
0.85370255E-02 0.84201357E-02 0.82623823E-02 0.80667865E-02 0.78364337E-02
0.75744516E-02 0.72839898E-02 0.69681999E-02 0.66302171E-02 0.62731434E-02
0.59000310E-02 0.55138679E-02 0.51175641E-02 0.47139391E-02 0.43057106E-02
0.38954844E-02 0.34857455E-02 0.30788503E-02 0.26770194E-02 0.22823325E-02
0.18967235E-02 0.15219769E-02 0.11597252E-02 0.81144729E-03 0.47846746E-03
0.16195584E-03 -0.13707091E-03 -0.41774781E-03 -0.67935914E-03 -0.92133530E-03
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0.97074479E-04 0.20033868E-03 0.29768442E-03 0.38871989E-03 0.47311086E-03
0.55058033E-03 0.62090781E-03 0.68392837E-03 0.73953130E-03 0.78765860E-03
0.82830312E-03 0.86150657E-03 0.88735723E-03 0.90598752E-03 0.91757138E-03
0.92232149E-03 0.92048642E-03 0.91234759E-03 0.89821620E-03 0.87843012E-03
0.85335063E-03 0.82335930E-03 0.78885472E-03 0.75024930E-03 0.70796617E-03
0.66243601E-03 0.61409406E-03 0.56337711E-03 0.51072074E-03 0.45655647E-03
0.40130926E-03 0.34539493E-03 0.28921791E-03 0.23316901E-03 0.17762347E-03
0.12293907E-03 0.69454472E-04 0.17487781E-04 -0.32664799E-04 -0.80730067E-04
-0.12645875E-03 -0.16962627E-03 -0.21003327E-03 -0.24750605E-03 -0.28189672E-03
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-0.41846682E-03 -0.42928029E-03 -0.43673030E-03 -0.44088484E-03 -0.44183156E-03
-0.43967650E-03 -0.43454280E-03 -0.42656927E-03 -0.41590896E-03 -0.40272763E-03
-0.38720228E-03 -0.36951955E-03 -0.34987421E-03 -0.32846756E-03 -0.30550590E-03
-0.28119901E-03 -0.25575863E-03 -0.22939699E-03 -0.20232541E-03 -0.17475293E-03
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-0.99009632E-05 0.15774373E-04 0.40502631E-04 0.64145280E-04 0.86575629E-04
0.10767928E-03 0.12735451E-03 0.14551252E-03 0.16207764E-03 0.17698738E-03
0.19019246E-03 0.20165671E-03 0.21135690E-03 0.21928246E-03 0.22543519E-03
0.22982883E-03 0.23248860E-03 0.23345070E-03 0.23276168E-03 0.23047783E-03
0.22666449E-03 0.22139537E-03 0.21475173E-03 0.20682166E-03 0.19769925E-03
0.18748378E-03 0.17627891E-03 0.16419181E-03 0.15133238E-03 0.13781242E-03
0.12374479E-03 0.10924265E-03 0.94418679E-04 0.79384343E-04 0.64249165E-04
0.49120061E-04 0.34100696E-04 0.19290881E-04 0.47860219E-05 -0.93233945E-05
-0.22952261E-04 -0.36021265E-04 -0.48457246E-04 -0.60193510E-04 -0.71170087E-04
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0.28418085E-04 0.35288004E-04 0.41731029E-04 0.47714696E-04 0.53210534E-04
0.58194152E-04 0.62645285E-04 0.66547823E-04 0.69889804E-04 0.72663383E-04
0.74864770E-04 0.76494149E-04 0.77555570E-04 0.78056812E-04 0.78009239E-04
0.77427618E-04 0.76329937E-04 0.74737193E-04 0.72673172E-04 0.70164218E-04
0.67238982E-04 0.63928177E-04 0.60264309E-04 0.56281418E-04 0.52014808E-04
0.47500775E-04 0.42776341E-04 0.37878984E-04 0.32846381E-04 0.27716142E-04
0.22525568E-04 0.17311406E-04 0.12109618E-04 0.69551639E-05 0.18817882E-05
-0.30781687E-05 -0.78939525E-05 -0.12536559E-04 -0.16978884E-04 -0.21195853E-04
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0.73573606E-05 0.10204333E-04 0.12918370E-04 0.15484293E-04 0.17888258E-04
0.20117810E-04 0.22161938E-04 0.24011113E-04 0.25657314E-04 0.27094050E-04
0.28316366E-04 0.29320840E-04 0.30105574E-04 0.30670166E-04 0.31015685E-04
0.31144629E-04 0.31060874E-04 0.30769622E-04 0.30277333E-04 0.29591660E-04
0.28721366E-04 0.27676248E-04 0.26467045E-04 0.25105352E-04 0.23603520E-04
0.21974563E-04 0.20232056E-04 0.18390035E-04 0.16462894E-04 0.14465283E-04
0.12412008E-04 0.10317930E-04 0.81978675E-05 0.60664970E-05 0.39382639E-05
0.18272912E-05 -0.25270623E-06 -0.22885027E-05 -0.42674380E-05 -0.61774882E-05
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0.11074665E-05 0.24855645E-05 0.38217869E-05 0.51079882E-05 0.63365012E-05
0.75001786E-05 0.85924307E-05 0.96072584E-05 0.10539282E-04 0.11383766E-04
0.12136638E-04 0.12794506E-04 0.13354663E-04 0.13815102E-04 0.14174507E-04
0.14432258E-04 0.14588417E-04 0.14643720E-04 0.14599558E-04 0.14457957E-04
0.14221555E-04 0.13893573E-04 0.13477786E-04 0.12978486E-04 0.12400445E-04
0.11748878E-04 0.11029402E-04 0.10247986E-04 0.94109120E-05 0.85247272E-05
0.75961943E-05 0.66322448E-05 0.56399300E-05 0.46263729E-05 0.35987195E-05
0.25640915E-05 0.15295394E-05 0.50199714E-06 -0.51176199E-06 -0.15051675E-05
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0.58524079E-05 0.62806310E-05 0.66595736E-05 0.69874151E-05 0.72627079E-05
0.74843816E-05 0.76517441E-05 0.77644814E-05 0.78226537E-05 0.78266896E-05
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0.67819049E-05 0.64476352E-05 0.60744700E-05 0.56655280E-05 0.52241249E-05
0.47537474E-05 0.42580274E-05 0.37407151E-05 0.32056521E-05 0.26567438E-05
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15.1178079086314 T
Non local Part
2 2 1.35484487718231
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23.7027583782410
Reciprocal Space Part
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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
0 2 1.35484487718231
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Reciprocal Space Part
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Real Space Part
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-0.15090345E+02 -0.14095894E+02 -0.13080567E+02 -0.12047065E+02 -0.10998341E+02
-0.99375930E+01 -0.88682513E+01 -0.77939675E+01 -0.67185964E+01 -0.56461753E+01
-0.45809003E+01 -0.35270986E+01 -0.24891972E+01 -0.14716881E+01 -0.47909115E+00
0.48408746E+00 0.14133983E+01 0.23044944E+01 0.31531789E+01 0.39554531E+01
0.47075653E+01 0.54060596E+01 0.60478223E+01 0.66301270E+01 0.71506762E+01
0.76076385E+01 0.79996813E+01 0.83259964E+01 0.85863195E+01 0.87809421E+01
0.89107144E+01 0.89770405E+01 0.89818646E+01 0.89276478E+01 0.88173372E+01
0.86543274E+01 0.84424137E+01 0.81857405E+01 0.78887433E+01 0.75560888E+01
0.71926124E+01 0.68032537E+01 0.63929948E+01 0.59668005E+01 0.55295612E+01
0.50860419E+01 0.46408362E+01 0.41983276E+01 0.37626568E+01 0.33376976E+01
0.29270383E+01 0.25339719E+01 0.21614907E+01 0.18122888E+01 0.14887673E+01
0.11930451E+01 0.92697235E+00 0.69214487E+00 0.48992166E+00 0.32143971E+00
0.18763597E+00 0.89256916E-01 0.26714068E-01 0.13184998E-02 0.00000000E+00
Reciprocal Space Part
0.69823838E+01 0.69216291E+01 0.67403285E+01 0.64413551E+01 0.60294388E+01
0.55110793E+01 0.48944269E+01 0.41891343E+01 0.34061805E+01 0.25576725E+01
0.16566278E+01 0.71674143E+00 -0.24785566E+00 -0.12228445E+01 -0.21939658E+01
-0.31472626E+01 -0.40693148E+01 -0.49474584E+01 -0.57699884E+01 -0.65263389E+01
-0.72072393E+01 -0.78048433E+01 -0.83128279E+01 -0.87264624E+01 -0.90426461E+01
-0.92599145E+01 -0.93784149E+01 -0.93998528E+01 -0.93274104E+01 -0.91656405E+01
-0.89203375E+01 -0.85983900E+01 -0.82076174E+01 -0.77565949E+01 -0.72544706E+01
-0.67107794E+01 -0.61352560E+01 -0.55376522E+01 -0.49275619E+01 -0.43142563E+01
-0.37065330E+01 -0.31125813E+01 -0.25398656E+01 -0.19950291E+01 -0.14838178E+01
-0.10110270E+01 -0.58046852E+00 -0.19496058E+00 0.14366314E+00 0.43452417E+00
0.67765263E+00 0.87392478E+00 0.10249870E+01 0.11331684E+01 0.12013854E+01
0.12330393E+01 0.12319111E+01 0.12020553E+01 0.11476949E+01 0.10731202E+01
0.98259391E+00 0.88026303E+00 0.77008044E+00 0.65573654E+00 0.54060207E+00
0.42768280E+00 0.31958604E+00 0.21849932E+00 0.12618045E+00 0.43958723E-01
-0.27253793E-01 -0.86941829E-01 -0.13495858E+00 -0.17149074E+00 -0.19701836E+00
-0.21227090E+00 -0.21818089E+00 -0.21583669E+00 -0.20643550E+00 -0.19123803E+00
-0.17152569E+00 -0.14856138E+00 -0.12355462E+00 -0.97631558E-01 -0.71810308E-01
-0.46981832E-01 -0.23896431E-01 -0.31557489E-02 0.14789990E-01 0.29639857E-01
0.41235729E-01 0.49551999E-01 0.54682140E-01 0.56822808E-01 0.56256188E-01
0.53331298E-01 0.48444911E-01 0.42022752E-01 0.34501524E-01 0.26312284E-01
Real Space Part
-0.21546762E+02 -0.21539845E+02 -0.21519066E+02 -0.21484342E+02 -0.21435536E+02
-0.21372459E+02 -0.21294870E+02 -0.21202482E+02 -0.21094965E+02 -0.20971947E+02
-0.20833021E+02 -0.20677753E+02 -0.20505681E+02 -0.20316328E+02 -0.20109206E+02
-0.19883821E+02 -0.19639686E+02 -0.19376323E+02 -0.19093277E+02 -0.18790119E+02
-0.18466462E+02 -0.18121961E+02 -0.17756332E+02 -0.17369352E+02 -0.16960876E+02
-0.16530840E+02 -0.16079276E+02 -0.15606314E+02 -0.15112196E+02 -0.14597281E+02
-0.14062052E+02 -0.13507127E+02 -0.12933259E+02 -0.12341345E+02 -0.11732431E+02
-0.11107711E+02 -0.10468533E+02 -0.98163974E+01 -0.91529553E+01 -0.84800085E+01
-0.77995034E+01 -0.71135252E+01 -0.64242902E+01 -0.57341356E+01 -0.50455077E+01
-0.43609474E+01 -0.36830742E+01 -0.30145680E+01 -0.23581482E+01 -0.17165521E+01
-0.10925102E+01 -0.48872096E+00 0.92176544E-01 0.64763037E+00 0.11752046E+01
0.16726084E+01 0.21377244E+01 0.25686371E+01 0.29636595E+01 0.33213580E+01
0.36405747E+01 0.39204475E+01 0.41604254E+01 0.43602806E+01 0.45201164E+01
0.46403691E+01 0.47218060E+01 0.47655179E+01 0.47729058E+01 0.47456633E+01
0.46857543E+01 0.45953860E+01 0.44769784E+01 0.43331310E+01 0.41665866E+01
0.39801955E+01 0.37768768E+01 0.35595818E+01 0.33312589E+01 0.30948189E+01
0.28531050E+01 0.26088649E+01 0.23647271E+01 0.21231817E+01 0.18865644E+01
0.16570457E+01 0.14366242E+01 0.12271224E+01 0.10301879E+01 0.84729550E+00
0.67975336E+00 0.52871010E+00 0.39516305E+00 0.27996821E+00 0.18384866E+00
0.10740728E+00 0.51132337E-01 0.15314713E-01 0.75645508E-03 0.00000000E+00
Non local Part
1 2 1.35484487718231
2.01262271749813 3.38585145671228 3.38585145671228
5.70844931155151
Reciprocal Space Part
0.00000000E+00 0.45747512E+01 0.90258364E+01 0.13232154E+02 0.17077675E+02
0.20453845E+02 0.23261817E+02 0.25414486E+02 0.26838258E+02 0.27474545E+02
0.27280920E+02 0.26231948E+02 0.24319643E+02 0.21553562E+02 0.17960536E+02
0.13584039E+02 0.84832198E+01 0.27316127E+01 -0.35844327E+01 -0.10367573E+02
-0.17511497E+02 -0.24903114E+02 -0.32424853E+02 -0.39957019E+02 -0.47380161E+02
-0.54577399E+02 -0.61436656E+02 -0.67852754E+02 -0.73729332E+02 -0.78980542E+02
-0.83532503E+02 -0.87324473E+02 -0.90309732E+02 -0.92456154E+02 -0.93746474E+02
-0.94178242E+02 -0.93763478E+02 -0.92528046E+02 -0.90510759E+02 -0.87762254E+02
-0.84343661E+02 -0.80325100E+02 -0.75784046E+02 -0.70803610E+02 -0.65470752E+02
-0.59874503E+02 -0.54104194E+02 -0.48247768E+02 -0.42390176E+02 -0.36611915E+02
-0.30987716E+02 -0.25585413E+02 -0.20465009E+02 -0.15677947E+02 -0.11266600E+02
-0.72639764E+01 -0.36936313E+01 -0.56979228E+00 0.21023312E+01 0.43260617E+01
0.61126128E+01 0.74803178E+01 0.84537504E+01 0.90627655E+01 0.93414851E+01
0.93272573E+01 0.90596138E+01 0.85792492E+01 0.79270466E+01 0.71431689E+01
0.62662328E+01 0.53325806E+01 0.43756607E+01 0.34255243E+01 0.25084437E+01
0.16466518E+01 0.85820141E+00 0.15693996E+00 -0.44740939E+00 -0.94906917E+00
-0.13459439E+01 -0.16392842E+01 -0.18332936E+01 -0.19346922E+01 -0.19522526E+01
-0.18963229E+01 -0.17783507E+01 -0.16104206E+01 -0.14048183E+01 -0.11736290E+01
-0.92838192E+00 -0.67974398E+00 -0.43726958E+00 -0.20920816E+00 -0.23706553E-02
0.17794638E+00 0.32798142E+00 0.44547761E+00 0.52960652E+00 0.58085250E+00
Real Space Part
0.00000000E+00 -0.10898993E+02 -0.21764309E+02 -0.32562351E+02 -0.43259681E+02
-0.53823104E+02 -0.64219747E+02 -0.74417139E+02 -0.84383298E+02 -0.94086812E+02
-0.10349692E+03 -0.11258361E+03 -0.12131769E+03 -0.12967088E+03 -0.13761592E+03
-0.14512665E+03 -0.15217808E+03 -0.15874652E+03 -0.16480967E+03 -0.17034669E+03
-0.17533834E+03 -0.17976703E+03 -0.18361699E+03 -0.18687428E+03 -0.18952698E+03
-0.19156523E+03 -0.19298136E+03 -0.19376998E+03 -0.19392806E+03 -0.19345506E+03
-0.19235298E+03 -0.19062646E+03 -0.18828286E+03 -0.18533230E+03 -0.18178777E+03
-0.17766513E+03 -0.17298317E+03 -0.16776362E+03 -0.16203114E+03 -0.15581334E+03
-0.14914069E+03 -0.14204652E+03 -0.13456687E+03 -0.12674044E+03 -0.11860837E+03
-0.11021415E+03 -0.10160333E+03 -0.92823339E+02 -0.83923173E+02 -0.74953094E+02
-0.65964280E+02 -0.57008448E+02 -0.48137437E+02 -0.39402775E+02 -0.30855210E+02
-0.22544230E+02 -0.14517570E+02 -0.68207076E+01 0.50363417E+00 0.74159717E+01
0.13880528E+02 0.19865669E+02 0.25344292E+02 0.30294174E+02 0.34698249E+02
0.38544823E+02 0.41827708E+02 0.44546273E+02 0.46705416E+02 0.48315440E+02
0.49391845E+02 0.49955040E+02 0.50029977E+02 0.49645704E+02 0.48834881E+02
0.47633243E+02 0.46079017E+02 0.44212336E+02 0.42074663E+02 0.39708198E+02
0.37155340E+02 0.34458176E+02 0.31658025E+02 0.28795045E+02 0.25907899E+02
0.23033499E+02 0.20206816E+02 0.17460763E+02 0.14826141E+02 0.12331645E+02
0.10003920E+02 0.78676664E+01 0.59457621E+01 0.42594249E+01 0.28283646E+01
0.16709854E+01 0.80450366E+00 0.24407646E+00 0.95572747E-02 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 -0.22766149E+01 -0.44847385E+01 -0.65573257E+01 -0.84301932E+01
-0.10043371E+02 -0.11342366E+02 -0.12279299E+02 -0.12813908E+02 -0.12914380E+02
-0.12558004E+02 -0.11731626E+02 -0.10431900E+02 -0.86653368E+01 -0.64481377E+01
-0.38058276E+01 -0.77269749E+00 0.26089342E+01 0.62896207E+01 0.10213826E+02
0.14321081E+02 0.18547227E+02 0.22825723E+02 0.27088986E+02 0.31269730E+02
0.35302288E+02 0.39123867E+02 0.42675740E+02 0.45904318E+02 0.48762107E+02
0.51208519E+02 0.53210525E+02 0.54743137E+02 0.55789722E+02 0.56342132E+02
0.56400661E+02 0.55973831E+02 0.55078015E+02 0.53736913E+02 0.51980897E+02
0.49846229E+02 0.47374200E+02 0.44610184E+02 0.41602644E+02 0.38402110E+02
0.35060156E+02 0.31628390E+02 0.28157484E+02 0.24696266E+02 0.21290882E+02
0.17984057E+02 0.14814452E+02 0.11816141E+02 0.90182048E+01 0.64444464E+01
0.41132373E+01 0.20374799E+01 0.22468885E+00 -0.13228178E+01 -0.26076283E+01
-0.36368593E+01 -0.44217023E+01 -0.49769107E+01 -0.53202408E+01 -0.54718631E+01
-0.54537588E+01 -0.52891169E+01 -0.50017448E+01 -0.46155068E+01 -0.41538010E+01
-0.36390853E+01 -0.30924596E+01 -0.25333128E+01 -0.19790354E+01 -0.14448041E+01
-0.94343534E+00 -0.48530940E+00 -0.78359648E-01 0.27187597E+00 0.56214780E+00
0.79133833E+00 0.96026491E+00 0.10714495E+01 0.11288642E+01 0.11376610E+01
0.11038948E+01 0.10342467E+01 0.93575672E+00 0.81557088E+00 0.68070975E+00
0.53786278E+00 0.39321214E+00 0.25228875E+00 0.11986204E+00 -0.13626066E-03
-0.10465488E+00 -0.19153383E+00 -0.25948576E+00 -0.30805086E+00 -0.33752905E+00
Real Space Part
0.00000000E+00 0.65066371E+01 0.12993359E+02 0.19440297E+02 0.25827679E+02
0.32135872E+02 0.38345435E+02 0.44437164E+02 0.50392144E+02 0.56191792E+02
0.61817915E+02 0.67252754E+02 0.72479039E+02 0.77480037E+02 0.82239611E+02
0.86742270E+02 0.90973224E+02 0.94918439E+02 0.98564696E+02 0.10189965E+03
0.10491187E+03 0.10759094E+03 0.10992746E+03 0.11191316E+03 0.11354091E+03
0.11480484E+03 0.11570032E+03 0.11622410E+03 0.11637429E+03 0.11615048E+03
0.11555375E+03 0.11458673E+03 0.11325365E+03 0.11156037E+03 0.10951443E+03
0.10712505E+03 0.10440320E+03 0.10136154E+03 0.98014498E+02 0.94378209E+02
0.90470509E+02 0.86310905E+02 0.81920515E+02 0.77322011E+02 0.72539527E+02
0.67598561E+02 0.62525856E+02 0.57349252E+02 0.52097529E+02 0.46800224E+02
0.41487426E+02 0.36189558E+02 0.30937131E+02 0.25760494E+02 0.20689557E+02
0.15753510E+02 0.10980538E+02 0.63975189E+01 0.20297392E+01 -0.20993964E+01
-0.59686371E+01 -0.95591425E+01 -0.12854714E+02 -0.15841999E+02 -0.18510653E+02
-0.20853475E+02 -0.22866482E+02 -0.24548944E+02 -0.25903373E+02 -0.26935450E+02
-0.27653907E+02 -0.28070368E+02 -0.28199124E+02 -0.28056890E+02 -0.27662514E+02
-0.27036666E+02 -0.26201503E+02 -0.25180323E+02 -0.23997232E+02 -0.22676794E+02
-0.21243718E+02 -0.19722560E+02 -0.18137452E+02 -0.16511871E+02 -0.14868446E+02
-0.13228797E+02 -0.11613434E+02 -0.10041673E+02 -0.85316121E+01 -0.71001249E+01
-0.57628961E+01 -0.45344759E+01 -0.34283534E+01 -0.24570463E+01 -0.16321893E+01
-0.96465010E+00 -0.46459794E+00 -0.14100052E+00 -0.55155812E-02 0.00000000E+00
PAW radial sets
355 1.08941039747158
(5E20.12)
augmentation charges (non sperical)
0.806051130534E+00 -0.437452546533E+00 -0.123678700797E+00 0.169995451762E+00 -0.112694608630E+00
-0.182460444288E+00 -0.437452546533E+00 0.191925232589E+00 -0.401447699509E-01 0.728944734719E-01
0.519260325896E-02 0.430301336275E-02 -0.123678700797E+00 -0.401447699509E-01 -0.332648518560E+00
0.562349097841E+00 -0.135521991655E+00 -0.235159359781E+00 0.169995451762E+00 0.728944734719E-01
0.562349097841E+00 -0.963392251247E+00 0.221447487696E+00 0.385621229257E+00 -0.112694608630E+00
0.519260325896E-02 -0.135521991655E+00 0.221447487696E+00 -0.560112023258E-01 -0.970748295518E-01
-0.182460444288E+00 0.430301336275E-02 -0.235159359781E+00 0.385621229257E+00 -0.970748295518E-01
-0.168299015334E+00
uccopancies in atom
0.199999999936E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.200000000365E+01
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.666666668993E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
grid
0.571195927400E-04 0.589769794000E-04 0.608947636405E-04 0.628749094402E-04 0.649194446415E-04
0.670304630271E-04 0.692101264641E-04 0.714606671186E-04 0.737843897407E-04 0.761836740256E-04
0.786609770499E-04 0.812188357884E-04 0.838598697120E-04 0.865867834703E-04 0.894023696611E-04
0.923095116909E-04 0.953111867270E-04 0.984104687470E-04 0.101610531687E-03 0.104914652690E-03
0.108326215465E-03 0.111848713751E-03 0.115485754894E-03 0.119241063541E-03 0.123118485458E-03
0.127121991462E-03 0.131255681494E-03 0.135523788813E-03 0.139930684335E-03 0.144480881105E-03
0.149179038923E-03 0.154029969112E-03 0.159038639450E-03 0.164210179252E-03 0.169549884627E-03
0.175063223900E-03 0.180755843212E-03 0.186633572302E-03 0.192702430480E-03 0.198968632785E-03
0.205438596357E-03 0.212118947004E-03 0.219016525989E-03 0.226138397034E-03 0.233491853560E-03
0.241084426146E-03 0.248923890253E-03 0.257018274174E-03 0.265375867268E-03 0.274005228440E-03
0.282915194910E-03 0.292114891261E-03 0.301613738787E-03 0.311421465138E-03 0.321548114283E-03
0.332004056795E-03 0.342800000473E-03 0.353947001307E-03 0.365456474800E-03 0.377340207658E-03
0.389610369863E-03 0.402279527132E-03 0.415360653789E-03 0.428867146052E-03 0.442812835749E-03
0.457212004485E-03 0.472079398266E-03 0.487430242604E-03 0.503280258104E-03 0.519645676566E-03
0.536543257611E-03 0.553990305837E-03 0.572004688546E-03 0.590604854040E-03 0.609809850515E-03
0.629639345564E-03 0.650113646324E-03 0.671253720267E-03 0.693081216677E-03 0.715618488817E-03
0.738888616823E-03 0.762915431341E-03 0.787723537927E-03 0.813338342250E-03 0.839786076109E-03
0.867093824294E-03 0.895289552326E-03 0.924402135093E-03 0.954461386425E-03 0.985498089622E-03
0.101754402898E-02 0.105063202234E-02 0.108479595470E-02 0.112007081291E-02 0.115649272151E-02
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aepotential
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core charge-density
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0.238066012860E+02 0.245049314302E+02 0.251994362325E+02 0.258879425159E+02 0.265681676000E+02
0.272377273981E+02 0.278941464787E+02 0.285348702243E+02 0.291572792124E+02 0.297587059274E+02
0.303364538937E+02 0.308878192949E+02 0.314101151163E+02 0.319006978111E+02 0.323569964520E+02
0.327765442834E+02 0.331570125335E+02 0.334962462928E+02 0.337923021957E+02 0.340434875757E+02
0.342484006896E+02 0.344059715272E+02 0.345155026418E+02 0.345767093575E+02 0.345897586214E+02
0.345553056957E+02 0.344745278044E+02 0.343491537843E+02 0.341814887313E+02 0.339744325887E+02
0.337314915964E+02 0.334567815130E+02 0.331550215383E+02 0.328315179075E+02 0.324921362020E+02
0.321432615298E+02 0.317917458710E+02 0.314448420656E+02 0.311101241398E+02 0.307953939255E+02
0.305085742236E+02 0.302575890891E+02 0.300502321827E+02 0.298940245173E+02 0.297960633415E+02
0.297628643279E+02 0.298001996749E+02 0.299129351539E+02 0.301048695768E+02 0.303785805384E+02
0.307352806418E+02 0.311746886853E+02 0.316949204666E+02 0.322924039243E+02 0.329618232653E+02
0.336960965144E+02 0.344863905459E+02 0.353221771124E+02 0.361913326701E+02 0.370802839183E+02
0.379741999413E+02 0.388572306652E+02 0.397127900359E+02 0.405238808932E+02 0.412734569892E+02
0.419448160125E+02 0.425220158851E+02 0.429903050528E+02 0.433365560428E+02 0.435496902905E+02
0.436210811939E+02 0.435449216114E+02 0.433185416513E+02 0.429426626617E+02 0.424215738963E+02
0.417632194358E+02 0.409791846449E+02 0.400845737389E+02 0.390977729340E+02 0.380400971129E+02
0.369353218977E+02 0.358091073614E+02 0.346883241949E+02 0.336002977752E+02 0.325719900386E+02
0.316291431011E+02 0.307954119564E+02 0.300915161165E+02 0.295344416312E+02 0.291367254667E+02
0.289058537716E+02 0.288438041023E+02 0.289467590915E+02 0.292050152060E+02 0.296031042665E+02
0.301201365242E+02 0.307303620617E+02 0.314039345624E+02 0.321078515034E+02 0.328070387117E+02
0.334655427558E+02 0.340477895746E+02 0.345198621577E+02 0.348507456827E+02 0.350134869245E+02
0.349862166587E+02 0.347529889736E+02 0.343043992176E+02 0.336379520003E+02 0.327581616050E+02
0.316763788353E+02 0.304103502097E+02 0.289835270844E+02 0.274241532467E+02 0.257641693804E+02
0.240379811871E+02 0.222811445255E+02 0.205290254118E+02 0.188154947876E+02 0.171717172080E+02
0.156250885742E+02 0.141983701436E+02 0.129090538678E+02 0.117689776018E+02 0.107841895317E+02
0.995504402471E+01 0.927650457343E+01 0.873864021992E+01 0.832732295918E+01 0.802513573865E+01
0.781244677919E+01 0.766852433174E+01 0.757256267708E+01 0.750457176813E+01 0.744613591121E+01
0.738104181888E+01 0.729576106447E+01 0.717977037888E+01 0.702570107527E+01 0.682932025219E+01
0.658935815744E+01 0.630720597772E+01 0.598651502734E+01 0.563273138549E+01 0.525259999581E+01
0.485366959284E+01 0.444382542517E+01 0.403087115715E+01 0.362217522941E+01 0.322439084085E+01
0.284325302359E+01 0.248345131580E+01 0.214857250397E+01 0.184110496627E+01 0.156249396665E+01
0.131323661203E+01 0.109300459285E+01 0.900783636547E+00 0.735019586175E+00 0.593762510854E+00
0.474801971528E+00 0.375788376113E+00 0.294337126870E+00 0.228113878178E+00 0.174900602367E+00
0.132643259708E+00 0.994826784166E-01 0.737707930462E-01 0.540747005871E-01 0.391711080307E-01
0.280336923041E-01 0.198157014483E-01 0.138298285825E-01 0.952703030211E-02 0.647558174734E-02
0.434129836880E-02 0.286953328534E-02 0.186929117266E-02 0.119958772459E-02 0.758025342207E-03
0.471445249743E-03 0.288446722852E-03 0.173527968061E-03 0.102592900505E-03 0.595765323658E-04
0.339626123805E-04 0.189952304489E-04 0.104171079600E-04 0.559812099949E-05 0.294615225272E-05
0.151740994966E-05 0.764353241713E-06 0.376295109702E-06 0.180924302595E-06 0.848945619688E-07
0.388461252474E-07 0.173204572061E-07 0.751902676509E-08 0.317532655271E-08 0.130334588024E-08
0.519494451181E-09 0.200882516343E-09 0.752865547270E-10 0.273189704281E-10 0.958790201997E-11
0.325101474941E-11 0.106379299989E-11 0.335527424128E-12 0.101883724908E-12 0.297470707476E-13
0.834039331451E-14 0.224262026737E-14 0.577509633457E-15 0.142228777043E-15 0.334513376585E-16
kinetic energy-density
0.909543725604E+05 0.909709215700E+05 0.909996230876E+05 0.910408162019E+05 0.910948487091E+05
0.911620790533E+05 0.912428760045E+05 0.913376200097E+05 0.914467040169E+05 0.915705334784E+05
0.917095281106E+05 0.918641224802E+05 0.920347668568E+05 0.922219285571E+05 0.924260926986E+05
0.926477636715E+05 0.928874662123E+05 0.931457462998E+05 0.934231729932E+05 0.937203392427E+05
0.940378635574E+05 0.943763911025E+05 0.947365951861E+05 0.951191782519E+05 0.955248744768E+05
0.959544497717E+05 0.964087034197E+05 0.968884705930E+05 0.973946230164E+05 0.979280703902E+05
0.984897622565E+05 0.990806896253E+05 0.997018861755E+05 0.100354430357E+06 0.101039446810E+06
0.101758108421E+06 0.102511638184E+06 0.103301310762E+06 0.104128455106E+06 0.104994456006E+06
0.105900756890E+06 0.106848861678E+06 0.107840337630E+06 0.108876817672E+06 0.109960003282E+06
0.111091667244E+06 0.112273656661E+06 0.113507896073E+06 0.114796390737E+06 0.116141230022E+06
0.117544590981E+06 0.119008742058E+06 0.120536046945E+06 0.122128968605E+06 0.123790073429E+06
0.125522035557E+06 0.127327641352E+06 0.129209794009E+06 0.131171518330E+06 0.133215965641E+06
0.135346418825E+06 0.137566297539E+06 0.139879163515E+06 0.142288726036E+06 0.144798847398E+06
0.147413548828E+06 0.150137015856E+06 0.152973604516E+06 0.155927847158E+06 0.159004458166E+06
0.162208340483E+06 0.165544590907E+06 0.169018506673E+06 0.172635591073E+06 0.176401559403E+06
0.180322344527E+06 0.184404102685E+06 0.188653218663E+06 0.193076311033E+06 0.197680236800E+06
0.202472095953E+06 0.207459235386E+06 0.212649252369E+06 0.218049997425E+06 0.223669576518E+06
0.229516352498E+06 0.235598945486E+06 0.241926232598E+06 0.248507346164E+06 0.255351671023E+06
0.262468840162E+06 0.269868728938E+06 0.277561447605E+06 0.285557331881E+06 0.293866931479E+06
0.302500996294E+06 0.311470460273E+06 0.320786422362E+06 0.330460124641E+06 0.340502927331E+06
0.350926280126E+06 0.361741690151E+06 0.372960685571E+06 0.384594775239E+06 0.396655403634E+06
0.409153900905E+06 0.422101427781E+06 0.435508915377E+06 0.449386998161E+06 0.463745942435E+06
0.478595567001E+06 0.493945158067E+06 0.509803376812E+06 0.526178160194E+06 0.543076613868E+06
0.560504898095E+06 0.578468105699E+06 0.596970132155E+06 0.616013538296E+06 0.635599404640E+06
0.655727178764E+06 0.676394514515E+06 0.697597104703E+06 0.719328506742E+06 0.741579961973E+06
0.764340209840E+06 0.787595297066E+06 0.811328383327E+06 0.835519544212E+06 0.860145573362E+06
0.885179784612E+06 0.910591816669E+06 0.936347442018E+06 0.962408382044E+06 0.988732131565E+06
0.101527179480E+07 0.104197593627E+07 0.106878844976E+07 0.109564844870E+07 0.112249018192E+07
0.114924297866E+07 0.117583122684E+07 0.120217438911E+07 0.122818706103E+07 0.125377907568E+07
0.127885565962E+07 0.130331764428E+07 0.132706173732E+07 0.134998085812E+07 0.137196454097E+07
0.139289940975E+07 0.141266972666E+07 0.143115801724E+07 0.144824577329E+07 0.146381423398E+07
0.147774524468E+07 0.148992219157E+07 0.150023100912E+07 0.150856125542E+07 0.151480724945E+07
0.151886926193E+07 0.152065475023E+07 0.152007962524E+07 0.151706953683E+07 0.151156116214E+07
0.150350347915E+07 0.149285900641E+07 0.147960498787E+07 0.146373450057E+07 0.144525746178E+07
0.142420151130E+07 0.140061274452E+07 0.137455627196E+07 0.134611658176E+07 0.131539768291E+07
0.128252300948E+07 0.124763506836E+07 0.121089481667E+07 0.117248075895E+07 0.113258775845E+07
0.109142556132E+07 0.104921703755E+07 0.100619614692E+07 0.962605643458E+06 0.918694537373E+06
0.874715340737E+06 0.830921128142E+06 0.787562462330E+06 0.744884230563E+06 0.703122460527E+06
0.662501182079E+06 0.623229404717E+06 0.585498276426E+06 0.549478482724E+06 0.515317936910E+06
0.483139805648E+06 0.453040908465E+06 0.425090525058E+06 0.399329639875E+06 0.375770648277E+06
0.354397542317E+06 0.335166586346E+06 0.318007483131E+06 0.302825020467E+06 0.289501176654E+06
0.277897651590E+06 0.267858778913E+06 0.259214764336E+06 0.251785186300E+06 0.245382687620E+06
0.239816781020E+06 0.234897687508E+06 0.230440124056E+06 0.226266956754E+06 0.222212636428E+06
0.218126336691E+06 0.213874718792E+06 0.209344253895E+06 0.204443041499E+06 0.199102072887E+06
0.193275900820E+06 0.186942691472E+06 0.180103651471E+06 0.172781841743E+06 0.165020409198E+06
0.156880285802E+06 0.148437420603E+06 0.139779622896E+06 0.131003106164E+06 0.122208835817E+06
0.113498802998E+06 0.104972367805E+06 0.967228329055E+05 0.888344027261E+05 0.813796584437E+05
0.744176311979E+05 0.679924951778E+05 0.621328606754E+05 0.568516375227E+05 0.521464504374E+05
0.480005886086E+05 0.443844518891E+05 0.412574269171E+05 0.385701007854E+05 0.362667017847E+05
0.342876463822E+05 0.325720694292E+05 0.310602208660E+05 0.296956262828E+05 0.284269285229E+05
0.272093509802E+05 0.260057478216E+05 0.247872301975E+05 0.235333789712E+05 0.222320724909E+05
0.208789717808E+05 0.194767152898E+05 0.180338816220E+05 0.165637828485E+05 0.150831545359E+05
0.136108130532E+05 0.121663567617E+05 0.107689865724E+05 0.943651897871E+04 0.818462540113E+04
0.702627190045E+04 0.597129035230E+04 0.502601322158E+04 0.419303658629E+04 0.347128789622E+04
0.285651312393E+04 0.234201628306E+04 0.191934797021E+04 0.157884537868E+04 0.131010091287E+04
0.110241475977E+04 0.945223350571E+03 0.828477501991E+03 0.742950325348E+03 0.680464213863E+03
0.634033512621E+03 0.597925523924E+03 0.567647879949E+03 0.539874492661E+03 0.512324996841E+03
0.483613532813E+03 0.453082045905E+03 0.420631546382E+03 0.386562122640E+03 0.351429611710E+03
0.315923974807E+03 0.280771704515E+03 0.246662464821E+03 0.214198536168E+03 0.183864240061E+03
0.156012314777E+03 0.130863443568E+03 0.108515531153E+03 0.889594528295E+02 0.720984495384E+02
0.577688386184E+02 0.457602384197E+02 0.358340248243E+02 0.277392154627E+02 0.212253882925E+02
0.160525667083E+02 0.119982366765E+02 0.886180835033E+01 0.646691204814E+01 0.466194809718E+01
0.331930871975E+01 0.233366635523E+01 0.161968091300E+01 0.110942117708E+01 0.749730418091E+00
0.499701039121E+00 0.328364680760E+00 0.212656449989E+00 0.135675669294E+00 0.852398391793E-01
0.527117041278E-01 0.320695158936E-01 0.191860819244E-01 0.112814993213E-01 0.651632184583E-02
0.369532338393E-02 0.205620430644E-02 0.112197833901E-02 0.599982615536E-03 0.314233003428E-03
0.161078801552E-03 0.807615556254E-04 0.395775173006E-04 0.189434613020E-04 0.884947243896E-05
0.403174835989E-05 0.178997841067E-05 0.773801489327E-06 0.325443422996E-06 0.133048220373E-06
0.528249852332E-07 0.203498023237E-07 0.759886919347E-08 0.274767960445E-08 0.961068284110E-09
0.324816464025E-09 0.105955579158E-09 0.333196077282E-10 0.100887323224E-10 0.293756150428E-11
0.821460970840E-12 0.220320909386E-12 0.565973277726E-13 0.139057197988E-13 0.326300105573E-14
mkinetic energy-density pseudized
0.770396974721E-06 0.821314358365E-06 0.875596993975E-06 0.933467299121E-06 0.995162391477E-06
0.106093506040E-05 0.113105480268E-05 0.120580892683E-05 0.128550373024E-05 0.137046575423E-05
0.146104312204E-05 0.155760696518E-05 0.166055294414E-05 0.177030286956E-05 0.188730643056E-05
0.201204303727E-05 0.214502378519E-05 0.228679354934E-05 0.243793321684E-05 0.259906206701E-05
0.277084030883E-05 0.295397178607E-05 0.314920686120E-05 0.335734548993E-05 0.357924049896E-05
0.381580108034E-05 0.406799651677E-05 0.433686015317E-05 0.462349363066E-05 0.492907140045E-05
0.525484553601E-05 0.560215086334E-05 0.597241043021E-05 0.636714133704E-05 0.678796095296E-05
0.723659354288E-05 0.771487733245E-05 0.822477203996E-05 0.876836690613E-05 0.934788925451E-05
0.996571361771E-05 0.106243714668E-04 0.113265615835E-04 0.120751611188E-04 0.128732373808E-04
0.137240604034E-04 0.146311163448E-04 0.155981217712E-04 0.166290388854E-04 0.177280917614E-04
0.188997836520E-04 0.201489154404E-04 0.214806053109E-04 0.229003097207E-04 0.244138457565E-04
0.260274149696E-04 0.277476287856E-04 0.295815355947E-04 0.315366496304E-04 0.336209817592E-04
0.358430723035E-04 0.382120260343E-04 0.407375494773E-04 0.434299906837E-04 0.463003816297E-04
0.493604834189E-04 0.526228344716E-04 0.561008018987E-04 0.598086362720E-04 0.637615300132E-04
0.679756796429E-04 0.724683521430E-04 0.772579557050E-04 0.823641151550E-04 0.878077523626E-04
0.936111719648E-04 0.997981527546E-04 0.106394045111E-03 0.113425874865E-03 0.120922454037E-03
0.128914498883E-03 0.137434755750E-03 0.146518135248E-03 0.156201855285E-03 0.166525593563E-03
0.177531650142E-03 0.189265120758E-03 0.201774081589E-03 0.215109786233E-03 0.229326875707E-03
0.244483602317E-03 0.260642068333E-03 0.277868480433E-03 0.296233420955E-03 0.315812137091E-03
0.336684849177E-03 0.358937079368E-03 0.382660002026E-03 0.407950817270E-03 0.434913149203E-03
0.463657470469E-03 0.494301554851E-03 0.526970959788E-03 0.561799540777E-03 0.598929999761E-03
0.638514469767E-03 0.680715138160E-03 0.725704911099E-03 0.773668121889E-03 0.824801286138E-03
0.879313906822E-03 0.937429332531E-03 0.999385672438E-03 0.106543677172E-02 0.113585325139E-02
0.121092361693E-02 0.129095544005E-02 0.137627661858E-02 0.146723671962E-02 0.156420841140E-02
0.166758898973E-02 0.177780200527E-02 0.189529899835E-02 0.202056134831E-02 0.215410224509E-02
0.229646879096E-02 0.244824424110E-02 0.261005039218E-02 0.278255012864E-02 0.296645013719E-02
0.316250380050E-02 0.337151428200E-02 0.359433781435E-02 0.383188720507E-02 0.408513557350E-02
0.435512033462E-02 0.464294744567E-02 0.494979593316E-02 0.527692271864E-02 0.562566776291E-02
0.599745954970E-02 0.639382093110E-02 0.681637535868E-02 0.726685352555E-02 0.774710044659E-02
0.825908300548E-02 0.880489799939E-02 0.938678071401E-02 0.100071140638E-01 0.106684383344E-01
0.113734615676E-01 0.121250706291E-01 0.129263430069E-01 0.137805593853E-01 0.146912170468E-01
0.156620441567E-01 0.166970149867E-01 0.178003661402E-01 0.189766138443E-01 0.202305723786E-01
0.215673737148E-01 0.229924884455E-01 0.245117480885E-01 0.261313688532E-01 0.278579769667E-01
0.296986356602E-01 0.316608739233E-01 0.337527171415E-01 0.359827197382E-01 0.383599999527E-01
0.408942768895E-01 0.435959099881E-01 0.464759410686E-01 0.495461391171E-01 0.528190479900E-01
0.563080372209E-01 0.600273561316E-01 0.639921914557E-01 0.682187286992E-01 0.727242174763E-01
0.775270410703E-01 0.826467904878E-01 0.881043432881E-01 0.939219474872E-01 0.100123310854E+00
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-0.322327869439E+03 -0.322308697652E+03 -0.322288260913E+03 -0.322266475969E+03 -0.322243254111E+03
-0.322218500821E+03 -0.322192115392E+03 -0.322163990530E+03 -0.322134011926E+03 -0.322102057804E+03
-0.322067998438E+03 -0.322031695644E+03 -0.321993002231E+03 -0.321951761426E+03 -0.321907806263E+03
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-0.319910843807E+03 -0.319733495444E+03 -0.319544641903E+03 -0.319343551975E+03 -0.319129450040E+03
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-0.267507918773E+03 -0.264576790016E+03 -0.261533688184E+03 -0.258379674533E+03 -0.255116600031E+03
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-0.193658445287E+03 -0.189731936767E+03 -0.185814275659E+03 -0.181901204866E+03 -0.177986345645E+03
-0.174026318600E+03 -0.169889947328E+03 -0.165388547649E+03 -0.160484211527E+03 -0.156498880547E+03
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-0.133457200658E+03 -0.129807490319E+03 -0.126235109880E+03 -0.122740858035E+03 -0.119325190342E+03
-0.115988236162E+03 -0.112729860391E+03 -0.109549670764E+03 -0.106447041704E+03 -0.103421102861E+03
-0.100470735171E+03 -0.975945702860E+02 -0.947910045422E+02 -0.920582328027E+02 -0.893943053999E+02
-0.867972043522E+02 -0.842649313237E+02 -0.817955958954E+02 -0.793874913613E+02 -0.770391587138E+02
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-0.471282298264E+02 -0.457065053784E+02 -0.443289757719E+02 -0.429936090289E+02 -0.416984631366E+02
core charge-density (pseudized)
0.632686612952E-08 0.674502388526E-08 0.719081868969E-08 0.766607714156E-08 0.817274656396E-08
0.871290298318E-08 0.928875963507E-08 0.990267603356E-08 0.105571676385E-07 0.112549161624E-07
0.119987805587E-07 0.127918087358E-07 0.136372500458E-07 0.145385685980E-07 0.154994574533E-07
0.165238537555E-07 0.176159548639E-07 0.187802355510E-07 0.200214663379E-07 0.213447330410E-07
0.227554576099E-07 0.242594203444E-07 0.258627835776E-07 0.275721169262E-07 0.293944242083E-07
0.313371721412E-07 0.334083209351E-07 0.356163569097E-07 0.379703272655E-07 0.404798771540E-07
0.431552891977E-07 0.460075256221E-07 0.490482731721E-07 0.522899909972E-07 0.557459617016E-07
0.594303457682E-07 0.633582395798E-07 0.675457372746E-07 0.720099966903E-07 0.767693096667E-07
0.818431769942E-07 0.872523883160E-07 0.930191073120E-07 0.991669625113E-07 0.105721144108E-06
0.112708507174E-06 0.120157681697E-06 0.128099189886E-06 0.136565571233E-06 0.145591515843E-06
0.155214006567E-06 0.165472470540E-06 0.176408940726E-06 0.188068228142E-06 0.200498105472E-06
0.213749502802E-06 0.227876716302E-06 0.242937630702E-06 0.258993956460E-06 0.276111482620E-06
0.294360346368E-06 0.313815320413E-06 0.334556119357E-06 0.356667726316E-06 0.380240741123E-06
0.405371751552E-06 0.432163729070E-06 0.460726450746E-06 0.491176949051E-06 0.523639991375E-06
0.558248591244E-06 0.595144553321E-06 0.634479054429E-06 0.676413262968E-06 0.721118999278E-06
0.768779439643E-06 0.819589866816E-06 0.873758470161E-06 0.931507198661E-06 0.993072670314E-06
0.105870714162E-05 0.112867954116E-05 0.120327657146E-05 0.128280388368E-05 0.136758732997E-05
0.145797429855E-05 0.155433513704E-05 0.165706466988E-05 0.176658381600E-05 0.188334131341E-05
0.200781555776E-05 0.214051656244E-05 0.228198804816E-05 0.243280967068E-05 0.259359939573E-05
0.276501603087E-05 0.294776192474E-05 0.314258584458E-05 0.335028604402E-05 0.357171353351E-05
0.380777556698E-05 0.405943935880E-05 0.432773604644E-05 0.461376491494E-05 0.491869790063E-05
0.524378439235E-05 0.559035635000E-05 0.595983376131E-05 0.635373045918E-05 0.677366032344E-05
0.722134389234E-05 0.769861541096E-05 0.820743034534E-05 0.874987339305E-05 0.932816702305E-05
0.994468057984E-05 0.106019399890E-04 0.113026381041E-04 0.120496457370E-04 0.128460234173E-04
0.136950339276E-04 0.146001556686E-04 0.155650969050E-04 0.165938109544E-04 0.176905123780E-04
0.188596942412E-04 0.201061465150E-04 0.214349756913E-04 0.228516256949E-04 0.243619001757E-04
0.259719862737E-04 0.276884799525E-04 0.295184130060E-04 0.314692818481E-04 0.335490782031E-04
0.357663218221E-04 0.381300953587E-04 0.406500815472E-04 0.433366028340E-04 0.462006636247E-04
0.492539953184E-04 0.525091043139E-04 0.559793231825E-04 0.596788652163E-04 0.636228825741E-04
0.678275282623E-04 0.723100222016E-04 0.770887216498E-04 0.821831962659E-04 0.876143081216E-04
0.934042969845E-04 0.995768712184E-04 0.106157304672E-03 0.113172539947E-03 0.120651298462E-03
0.128624197763E-03 0.137123876550E-03 0.146185127930E-03 0.155845041426E-03 0.166143154325E-03
0.177121612972E-03 0.188825344651E-03 0.201302240756E-03 0.214603351978E-03 0.228783096303E-03
0.243899480634E-03 0.260014336945E-03 0.277193573894E-03 0.295507444901E-03 0.315030833769E-03
0.335843558958E-03 0.358030697740E-03 0.381682931504E-03 0.406896913575E-03 0.433775660985E-03
0.462428971753E-03 0.492973869276E-03 0.525535075585E-03 0.560245515293E-03 0.597246852183E-03
0.636690060508E-03 0.678736033190E-03 0.723556229242E-03 0.771333362872E-03 0.822262136869E-03
0.876550023038E-03 0.934418092584E-03 0.996101899533E-03 0.106185242045E-02 0.113193705386E-02
0.120664068308E-02 0.128626680610E-02 0.137113873679E-02 0.146160088145E-02 0.155802009522E-02
0.166078712303E-02 0.177031813001E-02 0.188705632640E-02 0.201147369240E-02 0.214407280843E-02
0.228538879676E-02 0.243599138050E-02 0.259648706612E-02 0.276752145616E-02 0.294978169867E-02
0.314399908034E-02 0.335095177029E-02 0.357146772173E-02 0.380642773874E-02 0.405676871545E-02
0.432348705507E-02 0.460764227585E-02 0.491036081127E-02 0.523284001125E-02 0.557635235106E-02
0.594224985393E-02 0.633196873294E-02 0.674703425699E-02 0.718906584452E-02 0.765978238758E-02
0.816100780742E-02 0.869467684093E-02 0.926284105502E-02 0.986767508382E-02 0.105114830802E-01
0.111967053702E-01 0.119259252937E-01 0.127018762114E-01 0.135274486516E-01 0.144056975635E-01
0.153398496379E-01 0.163333106454E-01 0.173896727348E-01 0.185127216206E-01 0.197064435784E-01
0.209750321500E-01 0.223228944459E-01 0.237546569105E-01 0.252751703998E-01 0.268895143915E-01
0.286030001248E-01 0.304211724358E-01 0.323498100216E-01 0.343949238269E-01 0.365627532091E-01
0.388597594884E-01 0.412926164424E-01 0.438681972458E-01 0.465935572990E-01 0.494759123213E-01
0.525226110136E-01 0.557411015209E-01 0.591388908425E-01 0.627234962512E-01 0.665023876974E-01
0.704829200761E-01 0.746722541476E-01 0.790772648051E-01 0.837044352985E-01 0.885597359362E-01
0.936484857213E-01 0.989751953216E-01 0.104543389743E+00 0.110355409075E+00 0.116412185735E+00
0.122712996701E+00 0.129255189439E+00 0.136033880431E+00 0.143041625616E+00 0.150268062496E+00
0.157699524345E+00 0.165318627755E+00 0.173103835812E+00 0.181029000506E+00 0.189062889543E+00
0.197168704697E+00 0.205303601122E+00 0.213418219746E+00 0.221456248088E+00 0.229354028405E+00
0.237040236244E+00 0.244435657012E+00 0.251453093203E+00 0.257997440182E+00 0.263965973969E+00
0.269248899865E+00 0.273730215794E+00 0.277288948500E+00 0.279800823483E+00 0.281140430170E+00
0.281183941262E+00 0.279812438182E+00 0.276915881847E+00 0.272397747600E+00 0.266180313448E+00
0.258210549408E+00 0.248466500737E+00 0.236963986961E+00 0.223763350232E+00 0.208975879571E+00
0.192769412265E+00 0.175372472227E+00 0.157076152380E+00 0.138232792901E+00 0.119250363319E+00
0.100581344168E+00 0.827048512912E-01 0.661007898040E-01 0.512150114329E-01 0.384148339672E-01
0.279349269703E-01 0.198145383638E-01 0.138298285825E-01 0.952703030211E-02 0.647558174734E-02
0.434129836880E-02 0.286953328534E-02 0.186929117266E-02 0.119958772459E-02 0.758025342207E-03
0.471445249743E-03 0.288446722852E-03 0.173527968061E-03 0.102592900505E-03 0.595765323658E-04
0.339626123805E-04 0.189952304489E-04 0.104171079600E-04 0.559812099949E-05 0.294615225272E-05
0.151740994966E-05 0.764353241713E-06 0.376295109702E-06 0.180924302595E-06 0.848945619688E-07
0.388461252474E-07 0.173204572061E-07 0.751902676509E-08 0.317532655271E-08 0.130334588024E-08
0.519494451181E-09 0.200882516343E-09 0.752865547270E-10 0.273189704281E-10 0.958790201997E-11
0.325101474941E-11 0.106379299989E-11 0.335527424128E-12 0.101883724908E-12 0.297470707476E-13
0.834039331451E-14 0.224262026737E-14 0.577509633457E-15 0.142228777043E-15 0.334513376585E-16
pseudo wavefunction
0.747567064549E-12 0.822891221905E-12 0.905804970794E-12 0.997073031345E-12 0.109753717617E-11
0.120812399409E-11 0.132985343617E-11 0.146384822276E-11 0.161134419847E-11 0.177370173046E-11
0.195241825519E-11 0.214914208942E-11 0.236568763277E-11 0.260405210203E-11 0.286643395170E-11
0.315525315048E-11 0.347317350084E-11 0.382312720747E-11 0.420834192126E-11 0.463237050816E-11
0.509912381753E-11 0.561290675223E-11 0.617845797309E-11 0.680099360390E-11 0.748625534017E-11
0.824056340525E-11 0.907087484219E-11 0.998484767911E-11 0.109909115598E-10 0.120983454910E-10
0.133173634234E-10 0.146592084555E-10 0.161362565299E-10 0.177621305773E-10 0.195518261620E-10
0.215218497872E-10 0.236903711352E-10 0.260773906486E-10 0.287049239951E-10 0.315972051203E-10
0.347809097587E-10 0.382854014662E-10 0.421430024425E-10 0.463892916407E-10 0.510634329151E-10
0.562085362319E-10 0.618720552758E-10 0.681062251183E-10 0.749685439863E-10 0.825223035715E-10
0.908371727744E-10 0.999898402656E-10 0.110064721790E-09 0.121154738741E-09 0.133362175177E-09
0.146799621198E-09 0.161591011370E-09 0.177872767778E-09 0.195795058264E-09 0.215523181424E-09
0.237239091176E-09 0.261143074926E-09 0.287455600833E-09 0.316419351201E-09 0.348301460745E-09
0.383395980398E-09 0.422026589351E-09 0.464549580365E-09 0.511357145877E-09 0.562880995209E-09
0.619596336240E-09 0.682026258271E-09 0.750746556498E-09 0.826391042589E-09 0.909657390355E-09
0.100131357041E-08 0.110220493320E-08 0.121326200567E-08 0.133550907354E-08 0.147007362832E-08
0.161819676618E-08 0.178124463456E-08 0.196072103217E-08 0.215828127854E-08 0.237574748099E-08
0.261512533993E-08 0.287862264735E-08 0.316866964928E-08 0.348794145983E-08 0.383938273369E-08
0.422623482450E-08 0.465206567971E-08 0.512080274748E-08 0.563676919926E-08 0.620472380204E-08
0.682990480796E-08 0.751807826616E-08 0.827559120235E-08 0.910943015655E-08 0.100272856190E-07
0.110376229580E-07 0.121497604950E-07 0.133739554450E-07 0.147214985173E-07 0.162048180463E-07
0.178375946156E-07 0.196348872297E-07 0.216132721987E-07 0.237909960164E-07 0.261881436411E-07
0.288268237315E-07 0.317313725456E-07 0.349285783833E-07 0.384479286418E-07 0.423218817630E-07
0.465861665789E-07 0.512801118177E-07 0.564470088072E-07 0.621345107206E-07 0.683950720463E-07
0.752864323334E-07 0.828721486750E-07 0.912221818356E-07 0.100413541432E-06 0.110530996109E-06
0.121667855268E-06 0.133926829544E-06 0.147420977976E-06 0.162274750590E-06 0.178625136018E-06
0.196622924729E-06 0.216434099510E-06 0.238241366028E-06 0.262245837567E-06 0.288668889480E-06
0.317754200444E-06 0.349769999330E-06 0.385011538400E-06 0.423803815622E-06 0.466504571189E-06
0.513507585851E-06 0.565246311464E-06 0.622197867190E-06 0.684887438178E-06 0.753893117247E-06
0.829851234163E-06 0.913462221604E-06 0.100549707185E-05 0.110680444361E-05 0.121831848455E-05
0.134106744136E-05 0.147618313681E-05 0.162491140091E-05 0.178862355226E-05 0.196882903523E-05
0.216718932918E-05 0.238553325781E-05 0.262587383940E-05 0.289042683289E-05 0.318163115032E-05
0.350217132346E-05 0.385500223085E-05 0.424337631269E-05 0.467087352358E-05 0.514143429810E-05
0.565939583202E-05 0.622953201225E-05 0.685709736173E-05 0.754787540260E-05 0.830823188110E-05
0.914517334202E-05 0.100664115895E-04 0.110804346244E-04 0.121965847083E-04 0.134251442670E-04
0.147774304212E-04 0.162658990065E-04 0.179042590336E-04 0.197075986348E-04 0.216925236430E-04
0.238773100694E-04 0.262820718674E-04 0.289289455091E-04 0.318422930539E-04 0.350489255539E-04
0.385783488223E-04 0.424630337945E-04 0.467387139296E-04 0.514447123406E-04 0.566243016106E-04
0.623250995380E-04 0.685995043758E-04 0.755051734781E-04 0.831055496506E-04 0.914704399203E-04
0.100676651900E-03 0.110808693426E-03 0.121959541699E-03 0.134231488753E-03 0.147737070758E-03
0.162600089348E-03 0.178956733975E-03 0.196956815163E-03 0.216765119422E-03 0.238562897663E-03
0.262549500033E-03 0.288944171296E-03 0.317988022252E-03 0.349946194048E-03 0.385110233865E-03
0.423800702103E-03 0.466370033038E-03 0.513205672915E-03 0.564733521552E-03 0.621421705882E-03
0.683784716307E-03 0.752387939452E-03 0.827852623756E-03 0.910861317418E-03 0.100216382151E-02
0.110258370455E-02 0.121302542855E-02 0.133448214054E-02 0.146804418747E-02 0.161490841716E-02
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pseudo wavefunction
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0.319883368305E-02 0.499187554022E-02 0.718148970305E-02 0.983613502418E-02 0.130341449028E-01
0.168648308124E-01 0.214296392125E-01 0.268433453618E-01 0.332352611436E-01 0.407504264021E-01
0.495507444266E-01 0.598160121273E-01 0.717447842402E-01 0.855549988415E-01 0.101484278976E+00
0.119789813005E+00 0.140747705353E+00 0.164651681055E+00 0.191811023690E+00 0.222547629326E+00
0.257192071822E+00 0.296078600756E+00 0.339539036314E+00 0.387895589932E+00 0.441452729728E+00
0.500488329545E+00 0.565244492540E+00 0.635918624908E+00 0.712655549491E+00 0.795541683969E+00
0.884602548064E+00 0.979805083103E+00 0.108106642782E+01 0.118827084559E+01 0.130129637559E+01
0.142010148313E+01 0.154514780725E+01 0.167722216118E+01 0.181723520775E+01 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.474757698786E-08 0.518314009322E-08 0.565582758513E-08 0.616903959101E-08 0.672647050849E-08
0.733213607043E-08 0.799040279859E-08 0.870602006658E-08 0.948415501555E-08 0.103304305856E-07
0.112509669521E-07 0.122524266813E-07 0.133420639489E-07 0.145277781973E-07 0.158181726401E-07
0.172226180633E-07 0.187513224108E-07 0.204154066896E-07 0.222269877783E-07 0.241992687782E-07
0.263466376034E-07 0.286847745740E-07 0.312307698461E-07 0.340032515904E-07 0.370225259152E-07
0.403107296319E-07 0.438919970383E-07 0.477926420484E-07 0.520413570723E-07 0.566694302264E-07
0.617109825645E-07 0.672032272130E-07 0.731867524450E-07 0.797058309345E-07 0.868087576356E-07
0.945482189688E-07 0.102981696246E-06 0.112171906540E-06 0.122187284513E-06 0.133102509050E-06
0.144999078911E-06 0.157965941988E-06 0.172100183245E-06 0.187507776837E-06 0.204304408459E-06
0.222616374560E-06 0.242581565652E-06 0.264350541660E-06 0.288087708008E-06 0.313972601946E-06
0.342201299551E-06 0.372987954799E-06 0.406566483213E-06 0.443192403770E-06 0.483144854035E-06
0.526728794947E-06 0.574277423195E-06 0.626154810887E-06 0.682758794012E-06 0.744524133305E-06
0.811925973317E-06 0.885483627968E-06 0.965764723523E-06 0.105338973287E-05 0.114903693821E-05
0.125344786271E-05 0.136743321562E-05 0.149187939943E-05 0.162775563237E-05 0.177612174443E-05
0.193813671072E-05 0.211506799181E-05 0.230830175756E-05 0.251935407764E-05 0.274988317039E-05
0.300170280950E-05 0.327679699819E-05 0.357733602988E-05 0.390569406627E-05 0.426446837539E-05
0.465650038573E-05 0.508489872695E-05 0.555306444349E-05 0.606471858463E-05 0.662393239346E-05
0.723516033747E-05 0.790327624600E-05 0.863361284405E-05 0.943200499841E-05 0.103048370210E-04
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0.623244149370E-03 0.681084404065E-03 0.744230049213E-03 0.813157491494E-03 0.888384433651E-03
0.970473251270E-03 0.106003461864E-02 0.115773139847E-02 0.126428281066E-02 0.138046889549E-02
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0.233253233808E-02 0.254419895975E-02 0.277457524435E-02 0.302524573637E-02 0.329791999636E-02
0.359444127348E-02 0.391679562463E-02 0.426712148170E-02 0.464771966480E-02 0.506106383522E-02
0.550981137629E-02 0.599681468515E-02 0.652513285120E-02 0.709804368982E-02 0.771905609112E-02
0.839192263387E-02 0.912065240414E-02 0.990952394575E-02 0.107630982567E-01 0.116862317306E-01
0.126840889266E-01 0.137621550327E-01 0.149262478700E-01 0.161825292621E-01 0.175375155754E-01
0.189980872089E-01 0.205714967906E-01 0.222653758061E-01 0.240877393629E-01 0.260469887560E-01
0.281519114710E-01 0.304116782208E-01 0.328358365697E-01 0.354343006474E-01 0.382173364067E-01
0.411955418170E-01 0.443798213398E-01 0.477813539880E-01 0.514115542535E-01 0.552820251953E-01
0.594045030116E-01 0.637907924746E-01 0.684526926638E-01 0.734019124862E-01 0.786499755123E-01
0.842081136785E-01 0.900871494129E-01 0.962973657366E-01 0.102848363888E+00 0.109748908033E+00
0.117006756690E+00 0.124628480611E+00 0.132619267038E+00 0.140982710441E+00 0.149720590083E+00
0.158832634979E+00 0.168316277122E+00 0.178166394100E+00 0.188375042620E+00 0.198931184782E+00
0.209820409377E+00 0.221024650891E+00 0.232521909354E+00 0.244285974607E+00 0.256286159033E+00
0.268487043235E+00 0.280848239556E+00 0.293324178740E+00 0.305863925370E+00 0.318411028038E+00
0.330903410399E+00 0.343273309446E+00 0.355447267239E+00 0.367346181984E+00 0.378885423395E+00
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0.429567186021E+00 0.418671129434E+00 0.405521114357E+00 0.390053888836E+00 0.372219691871E+00
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0.214759456830E+00 0.180371323132E+00 0.143854435222E+00 0.105332285596E+00 0.649508439934E-01
0.228784232383E-01 -0.206947530583E-01 -0.655573011689E-01 -0.111477758835E+00 -0.158206006080E+00
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0.426023706837E+00 0.510358509323E+00 0.597328894610E+00 0.687121610963E+00 0.779964108462E+00
0.876128275091E+00 0.975935200945E+00 0.107976109346E+01 0.118804444466E+01 0.130129454623E+01
0.142010148313E+01 0.154514780725E+01 0.167722216118E+01 0.181723520775E+01 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.110993214625E-03 0.114602437054E-03 0.118329022391E-03 0.122176786984E-03 0.126149671281E-03
0.130251743861E-03 0.134487205606E-03 0.138860393999E-03 0.143375787565E-03 0.148038010461E-03
0.152851837212E-03 0.157822197596E-03 0.162954181696E-03 0.168253045111E-03 0.173724214340E-03
0.179373292338E-03 0.185206064253E-03 0.191228503352E-03 0.197446777140E-03 0.203867253669E-03
0.210496508069E-03 0.217341329273E-03 0.224408726976E-03 0.231705938808E-03 0.239240437751E-03
0.247019939788E-03 0.255052411807E-03 0.263346079759E-03 0.271909437082E-03 0.280751253401E-03
0.289880583503E-03 0.299306776618E-03 0.309039485989E-03 0.319088678755E-03 0.329464646163E-03
0.340178014107E-03 0.351239754007E-03 0.362661194043E-03 0.374454030764E-03 0.386630341057E-03
0.399202594520E-03 0.412183666231E-03 0.425586849931E-03 0.439425871644E-03 0.453714903723E-03
0.468468579375E-03 0.483702007639E-03 0.499430788861E-03 0.515671030670E-03 0.532439364477E-03
0.549752962498E-03 0.567629555351E-03 0.586087450202E-03 0.605145549522E-03 0.624823370442E-03
0.645141064736E-03 0.666119439462E-03 0.687779978271E-03 0.710144863403E-03 0.733236998407E-03
0.757080031594E-03 0.781698380255E-03 0.807117255668E-03 0.833362688911E-03 0.860461557523E-03
0.888441613030E-03 0.917331509359E-03 0.947160832185E-03 0.977960129227E-03 0.100976094153E-02
0.104259583577E-02 0.107649843760E-02 0.111150346607E-02 0.114764676921E-02 0.118496536071E-02
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0.143578742285E-02 0.148247561196E-02 0.153068198088E-02 0.158045589666E-02 0.163184833161E-02
0.168491191549E-02 0.173970098942E-02 0.179627166148E-02 0.185468186421E-02 0.191499141391E-02
0.197726207189E-02 0.204155760770E-02 0.210794386446E-02 0.217648882624E-02 0.224726268770E-02
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0.440046553649E-02 0.454355666067E-02 0.469130064674E-02 0.484384878361E-02 0.500135727870E-02
0.516398741772E-02 0.533190572971E-02 0.550528415741E-02 0.568430023313E-02 0.586913726040E-02
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0.834532390044E-02 0.861668593974E-02 0.889687128274E-02 0.918616676944E-02 0.948486855992E-02
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0.134863943040E-01 0.139249083420E-01 0.143776787540E-01 0.148451688186E-01 0.153278568483E-01
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0.185719478387E-01 0.191757832680E-01 0.197992460620E-01 0.204429736620E-01 0.211076241577E-01
0.217938769502E-01 0.225024334368E-01 0.232340177157E-01 0.239893773141E-01 0.247692839381E-01
0.255745342459E-01 0.264059506449E-01 0.272643821133E-01 0.281507050467E-01 0.290658241308E-01
0.300106732403E-01 0.309862163649E-01 0.319934485630E-01 0.330333969445E-01 0.341071216819E-01
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0.413225779999E-01 0.426654257918E-01 0.440518530798E-01 0.454832682426E-01 0.469611245780E-01
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ae wavefunction
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pseudo wavefunction
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
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0.548430509043E-01 0.727695864908E-01 0.909983568848E-01 0.109465119989E+00 0.128099048425E+00
0.146822608703E+00 0.165551486627E+00 0.184194566408E+00 0.202653971502E+00 0.220825175490E+00
0.238597191360E+00 0.255852847348E+00 0.272469157076E+00 0.288317791098E+00 0.303265656271E+00
0.317175588627E+00 0.329907164698E+00 0.341317635409E+00 0.351262985697E+00 0.359599121797E+00
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0.368100985100E+00 0.361438738557E+00 0.352194980436E+00 0.340298118589E+00 0.325694478743E+00
0.308350448183E+00 0.288254593529E+00 0.265419719555E+00 0.239884832757E+00 0.211716970448E+00
0.181012853542E+00 0.147900319147E+00 0.112539487541E+00 0.751236173727E-01 0.358796031573E-01
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-0.569370833435E-01 0.167313043674E-01 0.925811102279E-01 0.169731152317E+00 0.247244871032E+00
0.324141562369E+00 0.399408993972E+00 0.472017313041E+00 0.540934043839E+00 0.605139644255E+00
0.663642532689E+00 0.715492118263E+00 0.759789096865E+00 0.795694680997E+00 0.822442901178E+00
0.839358668753E+00 0.845878391287E+00 0.841566974398E+00 0.826128839621E+00 0.799414613314E+00
0.761425380117E+00 0.712315113786E+00 0.652391091654E+00 0.582111918808E+00 0.502082943052E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 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
0.500234386138E-08 0.533296076565E-08 0.568542893406E-08 0.606119256906E-08 0.646179132389E-08
0.688886661118E-08 0.734416832844E-08 0.782956202810E-08 0.834703656144E-08 0.889871222766E-08
0.948684946163E-08 0.101138580958E-07 0.107823072341E-07 0.114949357790E-07 0.122546636531E-07
0.130646037642E-07 0.139280747593E-07 0.148486146228E-07 0.158299951730E-07 0.168762375168E-07
0.179916285254E-07 0.191807383998E-07 0.204484393966E-07 0.217999257912E-07 0.232407351613E-07
0.247767710763E-07 0.264143272867E-07 0.281601135120E-07 0.300212829329E-07 0.320054615012E-07
0.341207791860E-07 0.363759032853E-07 0.387800739397E-07 0.413431419927E-07 0.440756093537E-07
0.469886720282E-07 0.500942659923E-07 0.534051160996E-07 0.569347882192E-07 0.606977448210E-07
0.647094042342E-07 0.689862038216E-07 0.735456673308E-07 0.784064766955E-07 0.835885485826E-07
0.891131159990E-07 0.950028152915E-07 0.101281778897E-06 0.107975734221E-06 0.115112109055E-06
0.122720143960E-06 0.130831012073E-06 0.139477946835E-06 0.148696378169E-06 0.158524077640E-06
0.169001313227E-06 0.180171014315E-06 0.192078947592E-06 0.204773904573E-06 0.218307901519E-06
0.232736392568E-06 0.248118496952E-06 0.264517241228E-06 0.281999817527E-06 0.300637858863E-06
0.320507732642E-06 0.341690853568E-06 0.364274017231E-06 0.388349755739E-06 0.414016716861E-06
0.441380068222E-06 0.470551928213E-06 0.501651825386E-06 0.534807188202E-06 0.570153867159E-06
0.607836691417E-06 0.648010062216E-06 0.690838585520E-06 0.736497746462E-06 0.785174628373E-06
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0.115275032058E-05 0.122893830340E-05 0.131016172579E-05 0.139675339108E-05 0.148906809824E-05
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0.218616771001E-05 0.233065659448E-05 0.248469507085E-05 0.264891429114E-05 0.282398712123E-05
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0.570959553175E-05 0.608695514423E-05 0.648925518770E-05 0.691814401173E-05 0.737537890608E-05
0.786283330035E-05 0.838250443951E-05 0.893652156655E-05 0.952715464592E-05 0.101568236634E-04
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0.101706971625E-03 0.108428632002E-03 0.115594488780E-03 0.123233892557E-03 0.131378132768E-03
0.140060565697E-03 0.149316750913E-03 0.159184596720E-03 0.169704515185E-03 0.180919587388E-03
0.192875739557E-03 0.205621930821E-03 0.219210353318E-03 0.233696645489E-03 0.249140119415E-03
0.265604003121E-03 0.283155698828E-03 0.301867058188E-03 0.321814675637E-03 0.343080201019E-03
0.365750672780E-03 0.389918873032E-03 0.415683705958E-03 0.443150601050E-03 0.472431942812E-03
0.503647528647E-03 0.536925056769E-03 0.572400646078E-03 0.610219390086E-03 0.650535947093E-03
0.693515168966E-03 0.739332771010E-03 0.788176045592E-03 0.840244622332E-03 0.895751277860E-03
0.954922798328E-03 0.101800089804E-02 0.108524319782E-02 0.115692426691E-02 0.123333673242E-02
0.131479246071E-02 0.140162381515E-02 0.149418499509E-02 0.159285346132E-02 0.169803145317E-02
0.181014760321E-02 0.192965865552E-02 0.205705129397E-02 0.219284408726E-02 0.233758955797E-02
0.249187638316E-02 0.265633173441E-02 0.283162376589E-02 0.301846425920E-02 0.321761143431E-02
0.342987293653E-02 0.365610900961E-02 0.389723586596E-02 0.415422926516E-02 0.442812831265E-02
0.472003949092E-02 0.503114093602E-02 0.536268697290E-02 0.571601292330E-02 0.609254020060E-02
0.649378170651E-02 0.692134754486E-02 0.737695106796E-02 0.786241527173E-02 0.837967955563E-02
0.893080686388E-02 0.951799122431E-02 0.101435657014E-01 0.108100107793E-01 0.115199631912E-01
0.122762252094E-01 0.130817744112E-01 0.139397739326E-01 0.148535832226E-01 0.158267693071E-01
0.168631185699E-01 0.179666490542E-01 0.191416232884E-01 0.203925616287E-01 0.217242561141E-01
0.231417848176E-01 0.246505266723E-01 0.262561767449E-01 0.279647619167E-01 0.297826569230E-01
0.317166006896E-01 0.337737128902E-01 0.359615106316E-01 0.382879251563E-01 0.407613184304E-01
0.433904994596E-01 0.461847401513E-01 0.491537905090E-01 0.523078929107E-01 0.556577951881E-01
0.592147621769E-01 0.629905853659E-01 0.669975902197E-01 0.712486406925E-01 0.757571403915E-01
0.805370297792E-01 0.856027787352E-01 0.909693737172E-01 0.966522986842E-01 0.102667508855E+00
0.109031396287E+00 0.115760746176E+00 0.122872682669E+00 0.130384602914E+00 0.138314097967E+00
0.146678859105E+00 0.155496568028E+00 0.164784769378E+00 0.174560723982E+00 0.184841241219E+00
0.195642488960E+00 0.206979779624E+00 0.218867331021E+00 0.231318000904E+00 0.244342994422E+00
0.257951544128E+00 0.272150562647E+00 0.286944268838E+00 0.302333789039E+00 0.318316735951E+00
0.334886768875E+00 0.352033140272E+00 0.369740235107E+00 0.387987111032E+00 0.406747049192E+00
0.425987127172E+00 0.445667827381E+00 0.465742695689E+00 0.486158066407E+00 0.506852870411E+00
0.527758543059E+00 0.548799047319E+00 0.569891024655E+00 0.590944081329E+00 0.611861210338E+00
0.632539338561E+00 0.652869974384E+00 0.672739912509E+00 0.692031929528E+00 0.710625376005E+00
0.728396538635E+00 0.745218610495E+00 0.760961070299E+00 0.775488236043E+00 0.788656729008E+00
0.800311567277E+00 0.810280612349E+00 0.818367129068E+00 0.824340301128E+00 0.827923687096E+00
0.828810168356E+00 0.826929868459E+00 0.822347113682E+00 0.815147265818E+00 0.805431519594E+00
0.793316195800E+00 0.778931882806E+00 0.762422446802E+00 0.743943880714E+00 0.723663005740E+00
0.701755999516E+00 0.678406734015E+00 0.653804915026E+00 0.628144027758E+00 0.601619111563E+00
0.574424417072E+00 0.546751021474E+00 0.518784498610E+00 0.490702747831E+00 0.462674089470E+00
0.434855653758E+00 0.407392253595E+00 0.380415580863E+00 0.354043857002E+00 0.328381846713E+00
0.303521186915E+00 0.279540957276E+00 0.256508408154E+00 0.234479757576E+00 0.213500971927E+00
0.193608456510E+00 0.174829602764E+00 0.157183167429E+00 0.140679491834E+00 0.125320601123E+00
0.111100247199E+00 0.980039707572E-01 0.860092550652E-01 0.750858289694E-01 0.651961533230E-01
ae wavefunction
-0.700269855040E-05 -0.740534977408E-05 -0.783010026090E-05 -0.827822589310E-05 -0.875107369515E-05
-0.925006599809E-05 -0.977670484257E-05 -0.103325766344E-04 -0.109193570683E-04 -0.115388163360E-04
-0.121928246348E-04 -0.128833579966E-04 -0.136125044549E-04 -0.143824705710E-04 -0.151955883409E-04
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pseudo wavefunction
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ae wavefunction
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End of Dataset