PAW_PBE Si 05Jan2001
4.00000000000000
parameters from PSCTR are:
VRHFIN =Si: s2p2
LEXCH = PE
EATOM = 103.0669 eV, 7.5752 Ry
TITEL = PAW_PBE Si 05Jan2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 28.085; ZVAL = 4.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A)
ENMAX = 245.345; ENMIN = 184.009 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 322.069
DEXC = 0.000
RMAX = 1.950 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.993 radius for radial grids
RDEPT = 1.837 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -1785.8828 2.0000
2 0 0.50 -139.4969 2.0000
2 1 1.50 -95.5546 6.0000
3 0 0.50 -10.8127 2.0000
3 1 0.50 -4.0811 2.0000
3 2 1.50 -4.0817 0.0000
Description
l E TYP RCUT TYP RCUT
0 -10.8127223 23 1.900
0 -7.6451159 23 1.900
1 -4.0811372 23 1.900
1 2.4879257 23 1.900
2 -4.0817478 7 1.900
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
10.1 9.04 8.56 7.65 7.23 6.44 5.73 5.40
4.79 4.25 4.00 3.54 3.13 2.77 2.45 2.16
1.91 1.69 1.50 1.24 1.10 0.975 0.812 0.718
0.636 0.529 0.440 0.388 0.322 0.266 0.219 0.180
0.148 0.121 0.986E-01 0.804E-01 0.614E-01 0.504E-01 0.392E-01 0.328E-01
0.265E-01 0.220E-01 0.189E-01 0.166E-01 0.149E-01 0.135E-01 0.123E-01 0.109E-01
0.977E-02 0.840E-02 0.707E-02 0.605E-02 0.488E-02 0.387E-02 0.290E-02 0.229E-02
0.185E-02 0.152E-02 0.134E-02 0.125E-02 0.121E-02 0.117E-02 0.112E-02 0.102E-02
0.915E-03 0.776E-03 0.640E-03 0.524E-03 0.425E-03 0.369E-03 0.331E-03 0.310E-03
0.294E-03 0.273E-03 0.242E-03 0.210E-03 0.175E-03 0.146E-03 0.124E-03 0.113E-03
0.105E-03 0.973E-04 0.879E-04 0.755E-04 0.633E-04 0.539E-04 0.478E-04 0.438E-04
0.404E-04 0.362E-04 0.308E-04 0.264E-04 0.229E-04 0.209E-04 0.192E-04 0.170E-04
0.145E-04 0.126E-04 0.112E-04 0.103E-04
END of PSCTR-controll parameters
local part
98.2657514061040
0.84157827E+01 0.84210738E+01 0.84276982E+01 0.84387529E+01 0.84542581E+01
0.84742396E+01 0.84987267E+01 0.85277503E+01 0.85613408E+01 0.85995259E+01
0.86423293E+01 0.86897698E+01 0.87418601E+01 0.87986073E+01 0.88600119E+01
0.89260684E+01 0.89967646E+01 0.90720817E+01 0.91519931E+01 0.92364635E+01
0.93254478E+01 0.94188892E+01 0.95167180E+01 0.96188495E+01 0.97251831E+01
0.98356006E+01 0.99499656E+01 0.10068122E+02 0.10189896E+02 0.10315092E+02
0.10443494E+02 0.10574869E+02 0.10708960E+02 0.10845494E+02 0.10984175E+02
0.11124688E+02 0.11266699E+02 0.11409854E+02 0.11553782E+02 0.11698093E+02
0.11842379E+02 0.11986220E+02 0.12129179E+02 0.12270807E+02 0.12410647E+02
0.12548229E+02 0.12683078E+02 0.12814715E+02 0.12942655E+02 0.13066413E+02
0.13185507E+02 0.13299453E+02 0.13407778E+02 0.13510011E+02 0.13605696E+02
0.13694386E+02 0.13775649E+02 0.13849071E+02 0.13914257E+02 0.13970832E+02
0.14018447E+02 0.14056776E+02 0.14085521E+02 0.14104413E+02 0.14113214E+02
0.14111717E+02 0.14099750E+02 0.14077174E+02 0.14043887E+02 0.13999823E+02
0.13944953E+02 0.13879287E+02 0.13802871E+02 0.13715791E+02 0.13618172E+02
0.13510174E+02 0.13391995E+02 0.13263871E+02 0.13126072E+02 0.12978902E+02
0.12822701E+02 0.12657837E+02 0.12484712E+02 0.12303752E+02 0.12115414E+02
0.11920177E+02 0.11718542E+02 0.11511032E+02 0.11298186E+02 0.11080557E+02
0.10858712E+02 0.10633228E+02 0.10404687E+02 0.10173679E+02 0.99407916E+01
0.97066145E+01 0.94717325E+01 0.92367246E+01 0.90021610E+01 0.87686002E+01
0.85365875E+01 0.83066515E+01 0.80793028E+01 0.78550311E+01 0.76343038E+01
0.74175639E+01 0.72052283E+01 0.69976864E+01 0.67952987E+01 0.65983955E+01
0.64072761E+01 0.62222079E+01 0.60434255E+01 0.58711305E+01 0.57054914E+01
0.55466428E+01 0.53946864E+01 0.52496904E+01 0.51116908E+01 0.49806913E+01
0.48566647E+01 0.47395535E+01 0.46292714E+01 0.45257040E+01 0.44287107E+01
0.43381259E+01 0.42537609E+01 0.41754051E+01 0.41028283E+01 0.40357824E+01
0.39740032E+01 0.39172126E+01 0.38651205E+01 0.38174269E+01 0.37738239E+01
0.37339980E+01 0.36976316E+01 0.36644057E+01 0.36340010E+01 0.36061008E+01
0.35803917E+01 0.35565662E+01 0.35343243E+01 0.35133744E+01 0.34934356E+01
0.34742386E+01 0.34555273E+01 0.34370594E+01 0.34186082E+01 0.33999625E+01
0.33809283E+01 0.33613289E+01 0.33410051E+01 0.33198163E+01 0.32976400E+01
0.32743723E+01 0.32499276E+01 0.32242386E+01 0.31972561E+01 0.31689481E+01
0.31393000E+01 0.31083133E+01 0.30760055E+01 0.30424088E+01 0.30075693E+01
0.29715464E+01 0.29344112E+01 0.28962459E+01 0.28571426E+01 0.28172018E+01
0.27765317E+01 0.27352466E+01 0.26934661E+01 0.26513137E+01 0.26089155E+01
0.25663991E+01 0.25238926E+01 0.24815235E+01 0.24394172E+01 0.23976965E+01
0.23564804E+01 0.23158831E+01 0.22760134E+01 0.22369739E+01 0.21988601E+01
0.21617599E+01 0.21257533E+01 0.20909117E+01 0.20572975E+01 0.20249639E+01
0.19939549E+01 0.19643047E+01 0.19360380E+01 0.19091702E+01 0.18837070E+01
0.18596451E+01 0.18369721E+01 0.18156671E+01 0.17957010E+01 0.17770369E+01
0.17596305E+01 0.17434311E+01 0.17283815E+01 0.17144192E+01 0.17014767E+01
0.16894823E+01 0.16783606E+01 0.16680337E+01 0.16584212E+01 0.16494414E+01
0.16410120E+01 0.16330503E+01 0.16254746E+01 0.16182040E+01 0.16111597E+01
0.16042653E+01 0.15974473E+01 0.15906355E+01 0.15837638E+01 0.15767703E+01
0.15695978E+01 0.15621942E+01 0.15545124E+01 0.15465111E+01 0.15381545E+01
0.15294125E+01 0.15202610E+01 0.15106817E+01 0.15006618E+01 0.14901946E+01
0.14792787E+01 0.14679181E+01 0.14561220E+01 0.14439045E+01 0.14312843E+01
0.14182845E+01 0.14049320E+01 0.13912573E+01 0.13772941E+01 0.13630790E+01
0.13486508E+01 0.13340503E+01 0.13193195E+01 0.13045019E+01 0.12896413E+01
0.12747816E+01 0.12599667E+01 0.12452398E+01 0.12306429E+01 0.12162169E+01
0.12020007E+01 0.11880315E+01 0.11743438E+01 0.11609698E+01 0.11479386E+01
0.11352766E+01 0.11230067E+01 0.11111486E+01 0.10997185E+01 0.10887293E+01
0.10781901E+01 0.10681067E+01 0.10584812E+01 0.10493126E+01 0.10405963E+01
0.10323245E+01 0.10244864E+01 0.10170684E+01 0.10100541E+01 0.10034245E+01
0.99715842E+00 0.99123278E+00 0.98562260E+00 0.98030147E+00 0.97524176E+00
0.97041492E+00 0.96579177E+00 0.96134272E+00 0.95703813E+00 0.95284851E+00
0.94874481E+00 0.94469866E+00 0.94068261E+00 0.93667036E+00 0.93263699E+00
0.92855911E+00 0.92441506E+00 0.92018508E+00 0.91585139E+00 0.91139837E+00
0.90681257E+00 0.90208284E+00 0.89720031E+00 0.89215846E+00 0.88695307E+00
0.88158221E+00 0.87604623E+00 0.87034764E+00 0.86449105E+00 0.85848310E+00
0.85233228E+00 0.84604885E+00 0.83964467E+00 0.83313304E+00 0.82652853E+00
0.81984678E+00 0.81310436E+00 0.80631854E+00 0.79950711E+00 0.79268821E+00
0.78588011E+00 0.77910103E+00 0.77236900E+00 0.76570163E+00 0.75911595E+00
0.75262828E+00 0.74625406E+00 0.74000769E+00 0.73390245E+00 0.72795034E+00
0.72216201E+00 0.71654666E+00 0.71111201E+00 0.70586419E+00 0.70080779E+00
0.69594576E+00 0.69127948E+00 0.68680873E+00 0.68253171E+00 0.67844512E+00
0.67454419E+00 0.67082277E+00 0.66727336E+00 0.66388728E+00 0.66065470E+00
0.65756482E+00 0.65460595E+00 0.65176565E+00 0.64903085E+00 0.64638804E+00
0.64382333E+00 0.64132264E+00 0.63887182E+00 0.63645681E+00 0.63406371E+00
0.63167898E+00 0.62928953E+00 0.62688282E+00 0.62444703E+00 0.62197109E+00
0.61944485E+00 0.61685909E+00 0.61420564E+00 0.61147745E+00 0.60866857E+00
0.60577426E+00 0.60279097E+00 0.59971637E+00 0.59654936E+00 0.59329001E+00
0.58993961E+00 0.58650059E+00 0.58297648E+00 0.57937187E+00 0.57569237E+00
0.57194448E+00 0.56813556E+00 0.56427372E+00 0.56036773E+00 0.55642691E+00
0.55246106E+00 0.54848032E+00 0.54449508E+00 0.54051586E+00 0.53655323E+00
0.53261770E+00 0.52871958E+00 0.52486894E+00 0.52107546E+00 0.51734836E+00
0.51369633E+00 0.51012743E+00 0.50664899E+00 0.50326761E+00 0.49998904E+00
0.49681819E+00 0.49375905E+00 0.49081466E+00 0.48798714E+00 0.48527765E+00
0.48268635E+00 0.48021249E+00 0.47785436E+00 0.47560937E+00 0.47347400E+00
0.47144395E+00 0.46951410E+00 0.46767862E+00 0.46593101E+00 0.46426418E+00
0.46267051E+00 0.46114196E+00 0.45967012E+00 0.45824631E+00 0.45686165E+00
0.45550718E+00 0.45417389E+00 0.45285284E+00 0.45153526E+00 0.45021257E+00
0.44887651E+00 0.44751921E+00 0.44613322E+00 0.44471163E+00 0.44324809E+00
0.44173687E+00 0.44017292E+00 0.43855189E+00 0.43687018E+00 0.43512494E+00
0.43331410E+00 0.43143638E+00 0.42949128E+00 0.42747908E+00 0.42540083E+00
0.42325834E+00 0.42105410E+00 0.41879135E+00 0.41647393E+00 0.41410629E+00
0.41169346E+00 0.40924092E+00 0.40675463E+00 0.40424087E+00 0.40170626E+00
0.39915764E+00 0.39660202E+00 0.39404651E+00 0.39149826E+00 0.38896435E+00
0.38645179E+00 0.38396739E+00 0.38151775E+00 0.37910915E+00 0.37674752E+00
0.37443839E+00 0.37218682E+00 0.36999739E+00 0.36787410E+00 0.36582042E+00
0.36383920E+00 0.36193268E+00 0.36010247E+00 0.35834954E+00 0.35667423E+00
0.35507622E+00 0.35355459E+00 0.35210779E+00 0.35073369E+00 0.34942958E+00
0.34819223E+00 0.34701790E+00 0.34590241E+00 0.34484115E+00 0.34382917E+00
0.34286120E+00 0.34193171E+00 0.34103498E+00 0.34016513E+00 0.33931621E+00
0.33848221E+00 0.33765717E+00 0.33683518E+00 0.33601049E+00 0.33517751E+00
0.33433089E+00 0.33346559E+00 0.33257685E+00 0.33166032E+00 0.33071204E+00
0.32972848E+00 0.32870659E+00 0.32764378E+00 0.32653800E+00 0.32538767E+00
0.32419176E+00 0.32294975E+00 0.32166166E+00 0.32032801E+00 0.31894983E+00
0.31752862E+00 0.31606638E+00 0.31456552E+00 0.31302889E+00 0.31145970E+00
0.30986149E+00 0.30823814E+00 0.30659375E+00 0.30493266E+00 0.30325937E+00
0.30157850E+00 0.29989478E+00 0.29821295E+00 0.29653774E+00 0.29487384E+00
0.29322581E+00 0.29159810E+00 0.28999494E+00 0.28842037E+00 0.28687815E+00
0.28537173E+00 0.28390425E+00 0.28247850E+00 0.28109688E+00 0.27976142E+00
0.27847372E+00 0.27723499E+00 0.27604598E+00 0.27490705E+00 0.27381811E+00
0.27277867E+00 0.27178782E+00 0.27084424E+00 0.26994624E+00 0.26909178E+00
0.26827846E+00 0.26750359E+00 0.26676420E+00 0.26605705E+00 0.26537872E+00
0.26472559E+00 0.26409390E+00 0.26347982E+00 0.26287940E+00 0.26228871E+00
0.26170380E+00 0.26112078E+00 0.26053582E+00 0.25994525E+00 0.25934552E+00
0.25873328E+00 0.25810539E+00 0.25745897E+00 0.25679138E+00 0.25610030E+00
0.25538370E+00 0.25463989E+00 0.25386749E+00 0.25306548E+00 0.25223319E+00
0.25137030E+00 0.25047681E+00 0.24955311E+00 0.24859991E+00 0.24761822E+00
0.24660941E+00 0.24557510E+00 0.24451722E+00 0.24343793E+00 0.24233963E+00
0.24122491E+00 0.24009654E+00 0.23895742E+00 0.23781058E+00 0.23665912E+00
0.23550619E+00 0.23435497E+00 0.23320861E+00 0.23207023E+00 0.23094290E+00
0.22982954E+00 0.22873298E+00 0.22765588E+00 0.22660071E+00 0.22556975E+00
0.22456503E+00 0.22358838E+00 0.22264133E+00 0.22172517E+00 0.22084090E+00
0.21998924E+00 0.21917062E+00 0.21838518E+00 0.21763278E+00 0.21691298E+00
0.21622507E+00 0.21556808E+00 0.21494076E+00 0.21434166E+00 0.21376905E+00
0.21322105E+00 0.21269556E+00 0.21219033E+00 0.21170298E+00 0.21123101E+00
0.21077184E+00 0.21032282E+00 0.20988128E+00 0.20944453E+00 0.20900989E+00
0.20857473E+00 0.20813650E+00 0.20769272E+00 0.20724104E+00 0.20677924E+00
0.20630528E+00 0.20581727E+00 0.20531352E+00 0.20479256E+00 0.20425312E+00
0.20369419E+00 0.20311496E+00 0.20251488E+00 0.20189363E+00 0.20125114E+00
0.20058759E+00 0.19990339E+00 0.19919917E+00 0.19847580E+00 0.19773436E+00
0.19697612E+00 0.19620254E+00 0.19541525E+00 0.19461602E+00 0.19380675E+00
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0.18885789E+00 0.18803806E+00 0.18722550E+00 0.18642234E+00 0.18563058E+00
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0.14711063E+00 0.14673020E+00 0.14636656E+00 0.14601907E+00 0.14568697E+00
0.14536935E+00 0.14506518E+00 0.14477334E+00 0.14449260E+00 0.14422166E+00
0.14395913E+00 0.14370359E+00 0.14345355E+00 0.14320753E+00 0.14296401E+00
0.14272149E+00 0.14247846E+00 0.14223347E+00 0.14198509E+00 0.14173199E+00
0.14147286E+00 0.14120650E+00 0.14093181E+00 0.14064779E+00 0.14035355E+00
0.14004833E+00 0.13973149E+00 0.13940254E+00 0.13906109E+00 0.13870694E+00
0.13833999E+00 0.13796029E+00 0.13756804E+00 0.13716357E+00 0.13674733E+00
0.13631991E+00 0.13588203E+00 0.13543449E+00 0.13497823E+00 0.13451425E+00
0.13404367E+00 0.13356764E+00 0.13308739E+00 0.13260420E+00 0.13211936E+00
0.13163422E+00 0.13115008E+00 0.13066829E+00 0.13019015E+00 0.12971693E+00
0.12924988E+00 0.12879016E+00 0.12833890E+00 0.12789711E+00 0.12746576E+00
0.12704568E+00 0.12663761E+00 0.12624221E+00 0.12585997E+00 0.12549131E+00
0.12513650E+00 0.12479568E+00 0.12446890E+00 0.12415605E+00 0.12385692E+00
0.12357117E+00 0.12329835E+00 0.12303789E+00 0.12278912E+00 0.12255128E+00
0.12232351E+00 0.12210488E+00 0.12189437E+00 0.12169094E+00 0.12149345E+00
0.12130077E+00 0.12111171E+00 0.12092509E+00 0.12073970E+00 0.12055436E+00
0.12036791E+00 0.12017920E+00 0.11998713E+00 0.11979067E+00 0.11958882E+00
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0.76271640E-01 0.76102829E-01 0.75929167E-01 0.75750899E-01 0.75568317E-01
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.19690697E-05 0.20669698E-05 0.21509228E-05 0.22205870E-05 0.22757124E-05
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atomic pseudo charge-density
0.40000000E+01 0.39865777E+01 0.39466377E+01 0.38811433E+01 0.37916420E+01
0.36801845E+01 0.35492225E+01 0.34014950E+01 0.32399100E+01 0.30674335E+01
0.28869885E+01 0.27013712E+01 0.25131849E+01 0.23247937E+01 0.21382919E+01
0.19554911E+01 0.17779180E+01 0.16068237E+01 0.14431992E+01 0.12877965E+01
0.11411517E+01 0.10036103E+01 0.87535141E+00 0.75641221E+00 0.64671002E+00
0.54606322E+00 0.45420995E+00 0.37082491E+00 0.29553413E+00 0.22792794E+00
0.16757211E+00 0.11401745E+00 0.66807917E-01 0.25487413E-01 -0.10394609E-01
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0.17210098E-05 0.18837666E-05 0.20249111E-05 0.21437323E-05 0.22397380E-05
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0.23359196E-05 0.22760813E-05 0.21968416E-05 0.20994157E-05 0.19851524E-05
0.18555189E-05 0.17120850E-05 0.15565060E-05 0.13905063E-05 0.12158623E-05
0.10343849E-05 0.84790272E-06 0.65824498E-06 0.46722542E-06 0.27662610E-06
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0.10754611E-05 0.10516635E-05 0.10185295E-05 0.97656513E-06 0.92634782E-06
0.86851908E-06 0.80377754E-06 0.73287127E-06 0.65658987E-06 0.57575636E-06
0.49121891E-06 0.40384252E-06 0.31450065E-06 0.22406708E-06 0.13340778E-06
0.43373085E-07 -0.45209802E-07 -0.13154400E-06 -0.21486970E-06 -0.29447041E-06
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19.8421228800787 T
Non local Part
0 2 1.03170241276447
8.48191517218165 11.7757836767903 11.7757836767903
16.3515625171536
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Reciprocal Space Part
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0.23202264E+01 0.26864349E+01 0.29148468E+01 0.30144856E+01 0.29972475E+01
0.28772789E+01 0.26703472E+01 0.23932227E+01 0.20630867E+01 0.16969795E+01
0.13113025E+01 0.92138094E+00 0.54109837E+00 0.18260423E+00 -0.14390035E+00
-0.43029978E+00 -0.67062595E+00 -0.86104898E+00 -0.99980292E+00 -0.10870535E+01
-0.11247164E+01 -0.11162365E+01 -0.10663359E+01 -0.98074332E+00 -0.86591280E+00
-0.72874294E+00 -0.57630417E+00 -0.41558297E+00 -0.25324963E+00 -0.95455204E-01
Real Space Part
0.63319797E+03 0.63291041E+03 0.63204781E+03 0.63061056E+03 0.62859924E+03
0.62601473E+03 0.62285817E+03 0.61913101E+03 0.61483503E+03 0.60997237E+03
0.60454559E+03 0.59855767E+03 0.59201211E+03 0.58491291E+03 0.57726472E+03
0.56907280E+03 0.56034314E+03 0.55108251E+03 0.54129849E+03 0.53099960E+03
0.52019530E+03 0.50889609E+03 0.49711358E+03 0.48486054E+03 0.47215095E+03
0.45900011E+03 0.44542463E+03 0.43144254E+03 0.41707331E+03 0.40233788E+03
0.38725874E+03 0.37185991E+03 0.35616701E+03 0.34020723E+03 0.32400934E+03
0.30760369E+03 0.29102220E+03 0.27429832E+03 0.25746694E+03 0.24056440E+03
0.22362837E+03 0.20669777E+03 0.18981266E+03 0.17301414E+03 0.15634416E+03
0.13984541E+03 0.12356113E+03 0.10753493E+03 0.91810566E+02 0.76431735E+02
0.61441833E+02 0.46883707E+02 0.32799393E+02 0.19229849E+02 0.62146659E+01
-0.62082134E+01 -0.18002788E+02 -0.29135292E+02 -0.39574487E+02 -0.49291950E+02
-0.58262356E+02 -0.66463744E+02 -0.73877778E+02 -0.80489982E+02 -0.86289957E+02
-0.91271581E+02 -0.95433167E+02 -0.98777602E+02 -0.10131245E+03 -0.10305002E+03
-0.10400739E+03 -0.10420642E+03 -0.10367366E+03 -0.10244030E+03 -0.10054203E+03
-0.98018889E+02 -0.94915012E+02 -0.91278431E+02 -0.87160797E+02 -0.82617056E+02
-0.77705128E+02 -0.72485556E+02 -0.67021113E+02 -0.61376433E+02 -0.55617588E+02
-0.49811699E+02 -0.44026502E+02 -0.38329965E+02 -0.32789855E+02 -0.27473361E+02
-0.22446704E+02 -0.17774762E+02 -0.13520724E+02 -0.97457493E+01 -0.65086493E+01
-0.38656440E+01 -0.18700414E+01 -0.57059033E+00 -0.16714955E-01 0.00000000E+00
Non local Part
1 2 1.03170241276447
2.65859946877321 4.88238126795342 4.88238126795342
8.98435195357541
Reciprocal Space Part
0.00000000E+00 0.38861820E+01 0.76566506E+01 0.11198191E+02 0.14402530E+02
0.17168669E+02 0.19405054E+02 0.21031535E+02 0.21981079E+02 0.22201184E+02
0.21654974E+02 0.20321960E+02 0.18198431E+02 0.15297488E+02 0.11648712E+02
0.72974833E+01 0.23039596E+01 -0.32582469E+01 -0.93036735E+01 -0.15736848E+02
-0.22454324E+02 -0.29346862E+02 -0.36301710E+02 -0.43204929E+02 -0.49943706E+02
-0.56408622E+02 -0.62495800E+02 -0.68108907E+02 -0.73160964E+02 -0.77575922E+02
-0.81289979E+02 -0.84252614E+02 -0.86427318E+02 -0.87792019E+02 -0.88339191E+02
-0.88075654E+02 -0.87022084E+02 -0.85212244E+02 -0.82691957E+02 -0.79517866E+02
-0.75756000E+02 -0.71480183E+02 -0.66770345E+02 -0.61710747E+02 -0.56388189E+02
-0.50890222E+02 -0.45303418E+02 -0.39711722E+02 -0.34194931E+02 -0.28827322E+02
-0.23676453E+02 -0.18802168E+02 -0.14255806E+02 -0.10079632E+02 -0.63064936E+01
-0.29596904E+01 -0.53068427E-01 0.24086920E+01 0.44295991E+01 0.60217087E+01
0.72043400E+01 0.80031754E+01 0.84492707E+01 0.85780039E+01 0.84279913E+01
0.80399981E+01 0.74558696E+01 0.67175093E+01 0.58659233E+01 0.49403528E+01
0.39775094E+01 0.30109262E+01 0.20704331E+01 0.11817624E+01 0.36628567E+00
-0.35911990E+00 -0.98208097E+00 -0.14946211E+01 -0.18929483E+01 -0.21771504E+01
-0.23508116E+01 -0.24205674E+01 -0.23956133E+01 -0.22871843E+01 -0.21080214E+01
-0.18718417E+01 -0.15928247E+01 -0.12851305E+01 -0.96245910E+00 -0.63766179E+00
-0.32241090E+00 -0.26933951E-01 0.24018535E+00 0.47213831E+00 0.66395584E+00
0.81250966E+00 0.91645487E+00 0.97612004E+00 0.99335246E+00 0.97132649E+00
Real Space Part
0.00000000E+00 -0.22186814E+02 -0.44301839E+02 -0.66273522E+02 -0.88030777E+02
-0.10950322E+03 -0.13062140E+03 -0.15131703E+03 -0.17152321E+03 -0.19117468E+03
-0.21020799E+03 -0.22856176E+03 -0.24617690E+03 -0.26299679E+03 -0.27896751E+03
-0.29403802E+03 -0.30816039E+03 -0.32128994E+03 -0.33338548E+03 -0.34440943E+03
-0.35432799E+03 -0.36311136E+03 -0.37073379E+03 -0.37717380E+03 -0.38241426E+03
-0.38644250E+03 -0.38925046E+03 -0.39083470E+03 -0.39119654E+03 -0.39034209E+03
-0.38828229E+03 -0.38503293E+03 -0.38061467E+03 -0.37505301E+03 -0.36837826E+03
-0.36062551E+03 -0.35183450E+03 -0.34204958E+03 -0.33131954E+03 -0.31969747E+03
-0.30724063E+03 -0.29401017E+03 -0.28007097E+03 -0.26549136E+03 -0.25034283E+03
-0.23469974E+03 -0.21863898E+03 -0.20223959E+03 -0.18558239E+03 -0.16874958E+03
-0.15182426E+03 -0.13489000E+03 -0.11803038E+03 -0.10132845E+03 -0.84866250E+02
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0.45390663E+01 0.17222034E+02 0.29108671E+02 0.40149550E+02 0.50301273E+02
0.59526856E+02 0.67796071E+02 0.75085739E+02 0.81379975E+02 0.86670373E+02
0.90956134E+02 0.94244139E+02 0.96548944E+02 0.97892719E+02 0.98305121E+02
0.97823113E+02 0.96490698E+02 0.94358601E+02 0.91483927E+02 0.87929701E+02
0.83764422E+02 0.79061549E+02 0.73898935E+02 0.68358280E+02 0.62524490E+02
0.56485105E+02 0.50329625E+02 0.44148922E+02 0.38034576E+02 0.32078283E+02
0.26371234E+02 0.21003526E+02 0.16063609E+02 0.11637728E+02 0.78094126E+01
0.46590409E+01 0.22633368E+01 0.69369210E+00 0.17747648E-01 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 -0.17868362E+01 -0.35144269E+01 -0.51248277E+01 -0.65626676E+01
-0.77763629E+01 -0.87192468E+01 -0.93505888E+01 -0.96364809E+01 -0.95505728E+01
-0.90746384E+01 -0.81989629E+01 -0.69225426E+01 -0.52530936E+01 -0.32068705E+01
-0.80830207E+00 0.19105496E+01 0.49106895E+01 0.81470351E+01 0.11569385E+02
0.15123488E+02 0.18752190E+02 0.22396628E+02 0.25997448E+02 0.29496018E+02
0.32835608E+02 0.35962514E+02 0.38827099E+02 0.41384736E+02 0.43596618E+02
0.45430445E+02 0.46860950E+02 0.47870266E+02 0.48448142E+02 0.48591976E+02
0.48306705E+02 0.47604523E+02 0.46504469E+02 0.45031872E+02 0.43217686E+02
0.41097721E+02 0.38711805E+02 0.36102874E+02 0.33316045E+02 0.30397658E+02
0.27394336E+02 0.24352070E+02 0.21315355E+02 0.18326389E+02 0.15424354E+02
0.12644790E+02 0.10019079E+02 0.75740326E+01 0.53316035E+01 0.33087123E+01
0.15171909E+01 -0.36159418E-01 -0.13494048E+01 -0.24252171E+01 -0.32705252E+01
-0.38960921E+01 -0.43160309E+01 -0.45472742E+01 -0.46090120E+01 -0.45221135E+01
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-0.21173800E+01 -0.15991441E+01 -0.10955499E+01 -0.62027500E+00 -0.18465580E+00
0.20237976E+00 0.53431322E+00 0.80697500E+00 0.10184279E+01 0.11688016E+01
0.12600861E+01 0.12958921E+01 0.12811875E+01 0.12220191E+01 0.11252269E+01
0.99816176E+00 0.84841124E+00 0.68354309E+00 0.51087098E+00 0.33724795E+00
0.16889148E+00 0.11242749E-01 -0.13113830E+00 -0.25464171E+00 -0.35664077E+00
-0.43549155E+00 -0.49050126E+00 -0.52186870E+00 -0.53060095E+00 -0.51841055E+00
Real Space Part
0.00000000E+00 0.12161252E+02 0.24283469E+02 0.36327742E+02 0.48255417E+02
0.60028220E+02 0.71608383E+02 0.82958767E+02 0.94042991E+02 0.10482555E+03
0.11527193E+03 0.12534873E+03 0.13502381E+03 0.14426635E+03 0.15304699E+03
0.16133795E+03 0.16911311E+03 0.17634814E+03 0.18302057E+03 0.18910990E+03
0.19459770E+03 0.19946767E+03 0.20370573E+03 0.20730009E+03 0.21024135E+03
0.21252251E+03 0.21413905E+03 0.21508898E+03 0.21537287E+03 0.21499392E+03
0.21395789E+03 0.21227322E+03 0.20995096E+03 0.20700481E+03 0.20345105E+03
0.19930856E+03 0.19459875E+03 0.18934552E+03 0.18357519E+03 0.17731641E+03
0.17060007E+03 0.16345921E+03 0.15592887E+03 0.14804598E+03 0.13984918E+03
0.13137868E+03 0.12267606E+03 0.11378408E+03 0.10474648E+03 0.95607747E+02
0.86412883E+02 0.77207157E+02 0.68035844E+02 0.58943963E+02 0.49976000E+02
0.41175622E+02 0.32585400E+02 0.24246514E+02 0.16198468E+02 0.84788075E+01
0.11228377E+01 -0.58366451E+01 -0.12369614E+02 -0.18449055E+02 -0.24051197E+02
-0.29155721E+02 -0.33745943E+02 -0.37808973E+02 -0.41335852E+02 -0.44321651E+02
-0.46765541E+02 -0.48670833E+02 -0.50044982E+02 -0.50899549E+02 -0.51250136E+02
-0.51116295E+02 -0.50521380E+02 -0.49492378E+02 -0.48059729E+02 -0.46257077E+02
-0.44121031E+02 -0.41690892E+02 -0.39008342E+02 -0.36117160E+02 -0.33062867E+02
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-0.24784108E+01 -0.12044157E+01 -0.36926989E+00 -0.93979993E-02 0.00000000E+00
PAW radial sets
351 0.989218471734280
(5E20.12)
augmentation charges (non sperical)
-0.118612820244E+00 -0.166184190184E+00 -0.532145144881E-01 -0.101222164724E+00 -0.166184190184E+00
-0.232848406670E+00 -0.743582353105E-01 -0.141431561143E+00 -0.532145144881E-01 -0.743582353105E-01
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-0.655142723317E-01
uccopancies in atom
0.200000000235E+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
0.666666668254E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
grid
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0.414575697215E-04 0.428056664648E-04 0.441975999512E-04 0.456347956421E-04 0.471187253514E-04
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0.258353839407E+01
aepotential
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0.234259813678E+05 0.230181043480E+05 0.225809961616E+05 0.221166800594E+05 0.216286109490E+05
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-0.194693867508E+02
core charge-density
0.566100408154E-04 0.603274793074E-04 0.642889044283E-04 0.685103166568E-04 0.730087644875E-04
0.778024129493E-04 0.829106165872E-04 0.883539971990E-04 0.941545266560E-04 0.100335615085E-03
0.106922204822E-03 0.113940870473E-03 0.121419925474E-03 0.129389535603E-03 0.137881839861E-03
0.146931079213E-03 0.156573733698E-03 0.166848668447E-03 0.177797289174E-03 0.189463707768E-03
0.201894918628E-03 0.215140986428E-03 0.229255246056E-03 0.244294515512E-03 0.260319322588E-03
0.277394146221E-03 0.295587673465E-03 0.314973073077E-03 0.335628286780E-03 0.357636339348E-03
0.381085668699E-03 0.406070477287E-03 0.432691106152E-03 0.461054433064E-03 0.491274296314E-03
0.523471945761E-03 0.557776522887E-03 0.594325571702E-03 0.633265582435E-03 0.674752570119E-03
0.718952690251E-03 0.766042893893E-03 0.816211624674E-03 0.869659560374E-03 0.926600401855E-03
0.987261712339E-03 0.105188581019E-02 0.112073071853E-02 0.119407117529E-02 0.127219970739E-02
0.135542777315E-02 0.144408697705E-02 0.153853036146E-02 0.163913378001E-02 0.174629735768E-02
0.186044704296E-02 0.198203625776E-02 0.211154765105E-02 0.224949496259E-02 0.239642500343E-02
0.255291976042E-02 0.271959863213E-02 0.289712080418E-02 0.308618777247E-02 0.328754602307E-02
0.350198987838E-02 0.373036451926E-02 0.397356919385E-02 0.423256062398E-02 0.450835662100E-02
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0.620352459116E+00 0.520241286779E+00 0.433104991178E+00 0.357908936157E+00 0.293558957004E+00
0.238939321053E+00 0.192952592630E+00 0.154550553295E+00 0.122752018839E+00 0.966509407173E-01
0.754197350591E-01 0.583105682925E-01 0.446553131657E-01 0.338641471811E-01 0.254227490621E-01
0.188882113068E-01 0.138839137385E-01 0.100936590292E-01 0.725537509450E-02 0.515466309716E-02
0.361842930266E-02 0.250879268147E-02 0.171741309607E-02 0.116033964584E-02 0.773437417305E-03
0.508414784907E-03 0.329443540380E-03 0.210340978410E-03 0.132266603092E-03 0.818759218551E-04
0.498690344207E-04 0.298714443437E-04 0.175875916060E-04 0.101729842592E-04 0.577752330293E-05
0.321986957660E-05 0.175987680434E-05 0.942778890139E-06 0.494707936977E-06 0.254108048780E-06
0.127681574306E-06 0.627159654587E-07 0.300924318689E-07 0.140943050873E-07 0.643877401768E-08
0.286674509825E-08
kinetic energy-density
0.667225310700E+01 0.673712425060E+01 0.680446712075E+01 0.687435266836E+01 0.694687887984E+01
0.702214082218E+01 0.710025487509E+01 0.718131997169E+01 0.726545491156E+01 0.735279351610E+01
0.744345621126E+01 0.753759398662E+01 0.763534237524E+01 0.773686628737E+01 0.784232168333E+01
0.795188785384E+01 0.806574492238E+01 0.818408265740E+01 0.830710733444E+01 0.843502925423E+01
0.856807463323E+01 0.870648022710E+01 0.885049499152E+01 0.900038141274E+01 0.915641556867E+01
0.931888763846E+01 0.948810409274E+01 0.966438660997E+01 0.984807420966E+01 0.100395236808E+02
0.102391106259E+02 0.104472306217E+02 0.106643002129E+02 0.108907581658E+02 0.111270667128E+02
0.113737129173E+02 0.116312100590E+02 0.119000995563E+02 0.121809512045E+02 0.124743676751E+02
0.127809824020E+02 0.131014661587E+02 0.134365246352E+02 0.137869037259E+02 0.141533910827E+02
0.145368181700E+02 0.149380606607E+02 0.153580481103E+02 0.157977592006E+02 0.162582301660E+02
0.167405536651E+02 0.172458849260E+02 0.177754489910E+02 0.183305360512E+02 0.189125147524E+02
0.195228293783E+02 0.201630086713E+02 0.208346731063E+02 0.215395302738E+02 0.222793960940E+02
0.230561817871E+02 0.238719218157E+02 0.247287599035E+02 0.256289715181E+02 0.265749638623E+02
0.275692850611E+02 0.286146340209E+02 0.297138695051E+02 0.308700182642E+02 0.320862867047E+02
0.333660717388E+02 0.347129698754E+02 0.361307926843E+02 0.376235764044E+02 0.391956004794E+02
0.408513960801E+02 0.425957666062E+02 0.444337942387E+02 0.463708781148E+02 0.484127240612E+02
0.505653883328E+02 0.528352819288E+02 0.552292043731E+02 0.577543512402E+02 0.604183612533E+02
0.632293138540E+02 0.661957773286E+02 0.693268340532E+02 0.726320939962E+02 0.761217542966E+02
0.798066090433E+02 0.836980910427E+02 0.878083249418E+02 0.921501355979E+02 0.967371238079E+02
0.101583684198E+03 0.106705064907E+03 0.112117414382E+03 0.117837828166E+03 0.123884409252E+03
0.130276320038E+03 0.137033846315E+03 0.144178456681E+03 0.151732871301E+03 0.159721130996E+03
0.168168668145E+03 0.177102387622E+03 0.186550741797E+03 0.196543819667E+03 0.207113432275E+03
0.218293201433E+03 0.230118672341E+03 0.242627385569E+03 0.255859010707E+03 0.269855440106E+03
0.284660908978E+03 0.300322108546E+03 0.316888318424E+03 0.334411529406E+03 0.352946573140E+03
0.372551274533E+03 0.393286576958E+03 0.415216695313E+03 0.438409280187E+03 0.462935557123E+03
0.488870494758E+03 0.516292978425E+03 0.545285959475E+03 0.575936645981E+03 0.608336673183E+03
0.642582272764E+03 0.678774465893E+03 0.717019234895E+03 0.757427713585E+03 0.800116365041E+03
0.845207163513E+03 0.892827774214E+03 0.943111730250E+03 0.996198604607E+03 0.105223417127E+04
0.111137056935E+04 0.117376644321E+04 0.123958708989E+04 0.130900456745E+04 0.138219781473E+04
0.145935272609E+04 0.154066222765E+04 0.162632630841E+04 0.171655203448E+04 0.181155353272E+04
0.191155192916E+04 0.201677522893E+04 0.212745822677E+04 0.224384225326E+04 0.236617496487E+04
0.249470999554E+04 0.262970664059E+04 0.277142932316E+04 0.292014710882E+04 0.307613311454E+04
0.323966371690E+04 0.341101780179E+04 0.359047581918E+04 0.377831874540E+04 0.397482689787E+04
0.418027868224E+04 0.439494910623E+04 0.461910823060E+04 0.485301940433E+04 0.509693739042E+04
0.535110624785E+04 0.561575714459E+04 0.589110587709E+04 0.617735029231E+04 0.647466747894E+04
0.678321077715E+04 0.710310660594E+04 0.743445110603E+04 0.777730657840E+04 0.813169778138E+04
0.849760803098E+04 0.887497515215E+04 0.926368732206E+04 0.966357873788E+04 0.100744252544E+05
0.104959398994E+05 0.109277683923E+05 0.113694846547E+05 0.118205863594E+05 0.122804905999E+05
0.127485296775E+05 0.132239471319E+05 0.137058940235E+05 0.141934255844E+05 0.146854982713E+05
0.151809673402E+05 0.156785850245E+05 0.161769993384E+05 0.166747537999E+05 0.171702877851E+05
0.176619381795E+05 0.181479417092E+05 0.186264388693E+05 0.190954787135E+05 0.195530252077E+05
0.199969649781E+05 0.204251165206E+05 0.208352408440E+05 0.212250539761E+05 0.215922406971E+05
0.219344702466E+05 0.222494132725E+05 0.225347605700E+05 0.227882431008E+05 0.230076533887E+05
0.231908681093E+05 0.233358716618E+05 0.234407805422E+05 0.235038681649E+05 0.235235900533E+05
0.234986087273E+05 0.234278183452E+05 0.233103682573E+05 0.231456854657E+05 0.229334951930E+05
0.226738393464E+05 0.223670922687E+05 0.220139733481E+05 0.216155560262E+05 0.211732727643E+05
0.206889155309E+05 0.201646315262E+05 0.196029137234E+05 0.190065861750E+05 0.183787838063E+05
0.177229268159E+05 0.170426897439E+05 0.163419655306E+05 0.156248249789E+05 0.148954722996E+05
0.141581974366E+05 0.134173260145E+05 0.126771691922E+05 0.119419712654E+05 0.112158605109E+05
0.105028006708E+05 0.980654494715E+04 0.913059233055E+04 0.847814609089E+04 0.785207437181E+04
0.725487344241E+04 0.668863511465E+04 0.615502070274E+04 0.565524418908E+04 0.519006674861E+04
0.475980360345E+04 0.436434269355E+04 0.400317323797E+04 0.367542134980E+04 0.337988976738E+04
0.311509951930E+04 0.287933230868E+04 0.267067322820E+04 0.248705367813E+04 0.232629416860E+04
0.218614663490E+04 0.206433550064E+04 0.195859682514E+04 0.186671473352E+04 0.178655448544E+04
0.171609162157E+04 0.165343661643E+04 0.159685503183E+04 0.154478263373E+04 0.149583588863E+04
0.144881771439E+04 0.140271881257E+04 0.135671510542E+04 0.131016154370E+04 0.126258277404E+04
0.121366142449E+04 0.116322423992E+04 0.111122677010E+04 0.105773711321E+04 0.100291904396E+04
0.947015115197E+03 0.890329984746E+03 0.833214293651E+03 0.776049439334E+03 0.719233318915E+03
0.663167296841E+03 0.608244410857E+03 0.554838974842E+03 0.503297365412E+03 0.453930342998E+03
0.407006607762E+03 0.362747812430E+03 0.321325009274E+03 0.282856892955E+03 0.247409239962E+03
0.214996579478E+03 0.185585236387E+03 0.159098170048E+03 0.135421626809E+03 0.114413852193E+03
0.959157052909E+02 0.797613940556E+02 0.657850483488E+02 0.538188496239E+02 0.436847852099E+02
0.351899899383E+02 0.281331189963E+02 0.223174718914E+02 0.175614959268E+02 0.137029350510E+02
0.105987314150E+02 0.812353702200E+01 0.616817828814E+01 0.463832179287E+01 0.345324799301E+01
0.254463529365E+01 0.185531917238E+01 0.133803581425E+01 0.954179117826E+00 0.672602600260E+00
0.468493246228E+00 0.322336920783E+00 0.218987948819E+00 0.146848889647E+00 0.971612490355E-01
0.634035384763E-01 0.407898120808E-01 0.258595430908E-01 0.161483043720E-01 0.992815188083E-02
0.600670032098E-02 0.357447468542E-02 0.209108518893E-02 0.120193474515E-02 0.678419162901E-03
0.375814762046E-03 0.204197625257E-03 0.108758556747E-03 0.567464770105E-04 0.289864948733E-04
0.144858436153E-04 0.707756608346E-05 0.337836787752E-05 0.157431967128E-05 0.715666075556E-06
0.317114132527E-06
mkinetic energy-density pseudized
0.246124888537E-05 0.262391872705E-05 0.279733980862E-05 0.298222270529E-05 0.317932495590E-05
0.338945416684E-05 0.361347132112E-05 0.385229430620E-05 0.410690167493E-05 0.437833665502E-05
0.466771142364E-05 0.497621166438E-05 0.530510142550E-05 0.565572829925E-05 0.602952894345E-05
0.642803496809E-05 0.685287921091E-05 0.730580242782E-05 0.778866042541E-05 0.830343166499E-05
0.885222536910E-05 0.943729016382E-05 0.100610232923E-04 0.107259804372E-04 0.114348861924E-04
0.121906452265E-04 0.129963541849E-04 0.138553143773E-04 0.147710453050E-04 0.157472990816E-04
0.167880758067E-04 0.178976399559E-04 0.190805378543E-04 0.203416163043E-04 0.216860424450E-04
0.231193249240E-04 0.246473364685E-04 0.262763379479E-04 0.280130040275E-04 0.298644505170E-04
0.318382635266E-04 0.339425305504E-04 0.361858736043E-04 0.385774845531E-04 0.411271627738E-04
0.438453553070E-04 0.467431996630E-04 0.498325694557E-04 0.531261230543E-04 0.566373554487E-04
0.603806535444E-04 0.643713551105E-04 0.686258116250E-04 0.731614552728E-04 0.779968703717E-04
0.831518695202E-04 0.886475747764E-04 0.945065042035E-04 0.100752664135E-03 0.107411647536E-03
0.114510738871E-03 0.122079025894E-03 0.130147518834E-03 0.138749277455E-03 0.147919546515E-03
0.157695900175E-03 0.168118395953E-03 0.179229738859E-03 0.191075456367E-03 0.203704084960E-03
0.217167368999E-03 0.231520472741E-03 0.246822206364E-03 0.263135266932E-03 0.280526495285E-03
0.299067149912E-03 0.318833198917E-03 0.339905631285E-03 0.362370788723E-03 0.386320719425E-03
0.411853555224E-03 0.439073913670E-03 0.468093326673E-03 0.499030697487E-03 0.532012787889E-03
0.567174737555E-03 0.604660617766E-03 0.644624021702E-03 0.687228693756E-03 0.732649200428E-03
0.781071645568E-03 0.832694432884E-03 0.887729078840E-03 0.946401079282E-03 0.100895083333E-02
0.107563462835E-02 0.114672568997E-02 0.122251530154E-02 0.130331399757E-02 0.138945283600E-02
0.148128475454E-02 0.157918601675E-02 0.168355775354E-02 0.179482760663E-02 0.191345148057E-02
0.203991541061E-02 0.217473755390E-02 0.231847031234E-02 0.247170259569E-02 0.263506223425E-02
0.280921855092E-02 0.299488510327E-02 0.319282260676E-02 0.340384205113E-02 0.362880802269E-02
0.386864224621E-02 0.412432736067E-02 0.439691094468E-02 0.468750980769E-02 0.499731456482E-02
0.532759451388E-02 0.567970283464E-02 0.605508213156E-02 0.645527034270E-02 0.688190703890E-02
0.733674013923E-02 0.782163306985E-02 0.833857239587E-02 0.888967595726E-02 0.947720154207E-02
0.101035561326E-01 0.107713057620E-01 0.114831860220E-01 0.122421132645E-01 0.130511965425E-01
0.139137503401E-01 0.148333081420E-01 0.158136368999E-01 0.168587524534E-01 0.179729359683E-01
0.191607514608E-01 0.204270644777E-01 0.217770620094E-01 0.232162737168E-01 0.247505945587E-01
0.263863089121E-01 0.281301162830E-01 0.299891587134E-01 0.319710499956E-01 0.340839068117E-01
0.363363819276E-01 0.387376995728E-01 0.412976931539E-01 0.440268454506E-01 0.469363314614E-01
0.500380640699E-01 0.533447427184E-01 0.568699052850E-01 0.606279833752E-01 0.646343612502E-01
0.689054386321E-01 0.734586976370E-01 0.783127741083E-01 0.834875336360E-01 0.890041525683E-01
0.948852043423E-01 0.101154751478E+00 0.107838443608E+00 0.114963621928E+00 0.122559430498E+00
0.130656934825E+00 0.139289248207E+00 0.148491666340E+00 0.158301810719E+00 0.168759781404E+00
0.179908319753E+00 0.191792981758E+00 0.204462322680E+00 0.217968093682E+00 0.232365451255E+00
0.247713180229E+00 0.264073931251E+00 0.281514473635E+00 0.300105964567E+00 0.319924235688E+00
0.341050098153E+00 0.363569667326E+00 0.387574708325E+00 0.413163003732E+00 0.440438744815E+00
0.469512947739E+00 0.500503896272E+00 0.533537612614E+00 0.568748358052E+00 0.606279165231E+00
0.646282403941E+00 0.688920382391E+00 0.734365986076E+00 0.782803356419E+00 0.834428611485E+00
0.889450611177E+00 0.948091769412E+00 0.101058891592E+01 0.107719421035E+01 0.114817611159E+01
0.122382040517E+01 0.130443129174E+01 0.139033253996E+01 0.148186870671E+01 0.157940642816E+01
0.168333578488E+01 0.179407174448E+01 0.191205568510E+01 0.203775700321E+01 0.217167480907E+01
0.231433971309E+01 0.246631570642E+01 0.262820213858E+01 0.280063579506E+01 0.298429307738E+01
0.317989228767E+01 0.338819601939E+01 0.361001365538E+01 0.384620397342E+01 0.409767785897E+01
0.436540112340E+01 0.465039742506E+01 0.495375128900E+01 0.527661121944E+01 0.562019289718E+01
0.598578245173E+01 0.637473979546E+01 0.678850200382E+01 0.722858672211E+01 0.769659557535E+01
0.819421755303E+01 0.872323233508E+01 0.928551351943E+01 0.988303170455E+01 0.105178573724E+02
0.111921635088E+02 0.119082278868E+02 0.126684349296E+02 0.134752770548E+02 0.143313553888E+02
0.152393797229E+02 0.162021675676E+02 0.172226421397E+02 0.183038290954E+02 0.194488518008E+02
0.206609249026E+02 0.219433459362E+02 0.232994846736E+02 0.247327698867E+02 0.262466731579E+02
0.278446893409E+02 0.295303132271E+02 0.313070119380E+02 0.331781925189E+02 0.351471641660E+02
0.372170944806E+02 0.393909591027E+02 0.416714840392E+02 0.440610799768E+02 0.465617678440E+02
0.491750948813E+02 0.519020404840E+02 0.547429111112E+02 0.576972236099E+02 0.607635763904E+02
0.639395080244E+02 0.672213430148E+02 0.706040247369E+02 0.740809358673E+02 0.776437070298E+02
0.812820149008E+02 0.849833716541E+02 0.887329083984E+02 0.925131561972E+02 0.963038293663E+02
0.100081617042E+03 0.103819990523E+03 0.107489035592E+03 0.111055320957E+03 0.114481816082E+03
0.117727873934E+03 0.120749296619E+03 0.123498504282E+03 0.125924830007E+03 0.127974965523E+03
0.129593584125E+03 0.130724168028E+03 0.131310066960E+03 0.131295812806E+03 0.130628710801E+03
0.129260720552E+03 0.127150629186E+03 0.124266503311E+03 0.120588385239E+03 0.116111171158E+03
0.110847573781E+03 0.104831028760E+03 0.981183527514E+02 0.907919018702E+02 0.829609139133E+02
0.747616492584E+02 0.663558786143E+02 0.579272084376E+02 0.496746974883E+02 0.418032150738E+02
0.345100415462E+02 0.279673372239E+02 0.223003334013E+02 0.175614569257E+02 0.137029350510E+02
0.105987314150E+02 0.812353702200E+01 0.616817828814E+01 0.463832179287E+01 0.345324799301E+01
0.254463529365E+01 0.185531917238E+01 0.133803581425E+01 0.954179117826E+00 0.672602600260E+00
0.468493246228E+00 0.322336920783E+00 0.218987948819E+00 0.146848889647E+00 0.971612490355E-01
0.634035384763E-01 0.407898120808E-01 0.258595430908E-01 0.161483043720E-01 0.992815188083E-02
0.600670032098E-02 0.357447468542E-02 0.209108518893E-02 0.120193474515E-02 0.678419162901E-03
0.375814762046E-03 0.204197625257E-03 0.108758556747E-03 0.567464770105E-04 0.289864948733E-04
0.144858436153E-04 0.707756608346E-05 0.337836787752E-05 0.157431967128E-05 0.715666075556E-06
0.317114132527E-06
local pseudopotential core
-0.170419537102E+03 -0.170420949717E+03 -0.170422317842E+03 -0.170423642879E+03 -0.170424926184E+03
-0.170426169071E+03 -0.170427372814E+03 -0.170428538644E+03 -0.170429667756E+03 -0.170430761305E+03
-0.170431820413E+03 -0.170432846163E+03 -0.170433839605E+03 -0.170434801757E+03 -0.170435733605E+03
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pspotential valence only
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core charge-density (pseudized)
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0.149376273269E-01 0.159185875152E-01 0.169635234187E-01 0.180765466621E-01 0.192620247931E-01
0.205245960596E-01 0.218691848759E-01 0.233010179867E-01 0.248256413302E-01 0.264489375990E-01
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0.240408036607E+00 0.254465211927E+00 0.269214194858E+00 0.284670957798E+00 0.300849003557E+00
0.317758827869E+00 0.335407316081E+00 0.353797069410E+00 0.372925656495E+00 0.392784786538E+00
0.413359401140E+00 0.434626683071E+00 0.456554981802E+00 0.479102657604E+00 0.502216848651E+00
0.525832168810E+00 0.549869347839E+00 0.574233830650E+00 0.598814358233E+00 0.623481559867E+00
0.648086594575E+00 0.672459889336E+00 0.696410032536E+00 0.719722893489E+00 0.742161052417E+00
0.763463640029E+00 0.783346701288E+00 0.801504213699E+00 0.817609905660E+00 0.831320034071E+00
0.842277290994E+00 0.850116014825E+00 0.854468879722E+00 0.854975224885E+00 0.851291158898E+00
0.843101529429E+00 0.830133779791E+00 0.812173615663E+00 0.789082271343E+00 0.760814989247E+00
0.727440103218E+00 0.689157841522E+00 0.646317637620E+00 0.599432358703E+00 0.549187442962E+00
0.496442495144E+00 0.442222457189E+00 0.387695093883E+00 0.334131279817E+00 0.282844534494E+00
0.235106544671E+00 0.192036181160E+00 0.154460929685E+00 0.122751894914E+00 0.966509407173E-01
0.754197350591E-01 0.583105682925E-01 0.446553131657E-01 0.338641471811E-01 0.254227490621E-01
0.188882113068E-01 0.138839137385E-01 0.100936590292E-01 0.725537509450E-02 0.515466309716E-02
0.361842930266E-02 0.250879268147E-02 0.171741309607E-02 0.116033964584E-02 0.773437417305E-03
0.508414784907E-03 0.329443540380E-03 0.210340978410E-03 0.132266603092E-03 0.818759218551E-04
0.498690344207E-04 0.298714443437E-04 0.175875916060E-04 0.101729842592E-04 0.577752330293E-05
0.321986957660E-05 0.175987680434E-05 0.942778890139E-06 0.494707936977E-06 0.254108048780E-06
0.127681574306E-06 0.627159654587E-07 0.300924318689E-07 0.140943050873E-07 0.643877401768E-08
0.286674509825E-08
pseudo wavefunction
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0.675185754763E-04 0.697141111098E-04 0.719810400846E-04 0.743216839340E-04 0.767384396819E-04
0.792337822973E-04 0.818102672291E-04 0.844705330228E-04 0.872173040230E-04 0.900533931633E-04
0.929817048467E-04 0.960052379201E-04 0.991270887455E-04 0.102350454371E-03 0.105678635804E-03
0.109115041394E-03 0.112663190320E-03 0.116326716196E-03 0.120109370793E-03 0.124015027879E-03
0.128047687189E-03 0.132211478517E-03 0.136510665951E-03 0.140949652232E-03 0.145532983271E-03
0.150265352799E-03 0.155151607175E-03 0.160196750351E-03 0.165405948993E-03 0.170784537776E-03
0.176338024845E-03 0.182072097454E-03 0.187992627794E-03 0.194105679006E-03 0.200417511387E-03
0.206934588804E-03 0.213663585314E-03 0.220611391995E-03 0.227785124008E-03 0.235192127880E-03
0.242839989029E-03 0.250736539531E-03 0.258889866144E-03 0.267308318583E-03 0.276000518079E-03
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0.334421688850E-03 0.345296247555E-03 0.356524419746E-03 0.368117704048E-03 0.380087972993E-03
0.392447485177E-03 0.405208897814E-03 0.418385279700E-03 0.431990124593E-03 0.446037365035E-03
0.460541386620E-03 0.475517042723E-03 0.490979669714E-03 0.506945102664E-03 0.523429691556E-03
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0.102495359182E-02 0.105828251598E-02 0.109269521264E-02 0.112822692327E-02 0.116491403530E-02
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0.194380418952E-02 0.200701178645E-02 0.207227473008E-02 0.213965985449E-02 0.220923616697E-02
0.228107491867E-02 0.235524967759E-02 0.243183640385E-02 0.251091352754E-02 0.259256202897E-02
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0.314132966987E-02 0.324347759500E-02 0.334894708771E-02 0.345784615425E-02 0.357028631269E-02
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0.432600725647E-02 0.446667749152E-02 0.461192189824E-02 0.476188920988E-02 0.491673299540E-02
0.507661181657E-02 0.524168939035E-02 0.541213475631E-02 0.558812244973E-02 0.576983268009E-02
0.595745151554E-02 0.615117107322E-02 0.635118971583E-02 0.655771225459E-02 0.677095015869E-02
0.699112177165E-02 0.721845253461E-02 0.745317521688E-02 0.769553015401E-02 0.794576549352E-02
0.820413744857E-02 0.847091055996E-02 0.874635796647E-02 0.903076168407E-02 0.932441289409E-02
0.962761224075E-02 0.994067013832E-02 0.102639070882E-01 0.105976540061E-01 0.109422525603E-01
0.112980555200E-01 0.116654271158E-01 0.120447434111E-01 0.124363926859E-01 0.128407758327E-01
0.132583067657E-01 0.136894128422E-01 0.141345352983E-01 0.145941296989E-01 0.150686664009E-01
0.155586310324E-01 0.160645249872E-01 0.165868659342E-01 0.171261883444E-01 0.176830440334E-01
0.182580027226E-01 0.188516526171E-01 0.194646010028E-01 0.200974748619E-01 0.207509215086E-01
0.214256092443E-01 0.221222280340E-01 0.228414902039E-01 0.235841311607E-01 0.243509101343E-01
0.251426109430E-01 0.259600427831E-01 0.268040410429E-01 0.276754681426E-01 0.285752143996E-01
0.295041989207E-01 0.304633705225E-01 0.314537086791E-01 0.324762244998E-01 0.335319617355E-01
0.346219978170E-01 0.357474449230E-01 0.369094510819E-01 0.381092013054E-01 0.393479187556E-01
0.406268659478E-01 0.419473459869E-01 0.433107038408E-01 0.447183276504E-01 0.461716500761E-01
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0.559374513607E-01 0.577548190562E-01 0.596311238795E-01 0.615682662727E-01 0.635682068564E-01
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0.770044502882E-01 0.795043176423E-01 0.820850584435E-01 0.847492605189E-01 0.874995916053E-01
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0.200190333447E+00 0.206626052301E+00 0.213263551044E+00 0.220108629141E+00 0.227167196717E+00
0.234445270112E+00 0.241948966447E+00 0.249684497087E+00 0.257658159858E+00 0.265876329868E+00
0.274345448775E+00 0.283072012294E+00 0.292062555759E+00 0.301323637496E+00 0.310861819756E+00
0.320683646913E+00 0.330795620636E+00 0.341204171652E+00 0.351915627735E+00 0.362936177473E+00
0.374271829350E+00 0.385928365590E+00 0.397911290193E+00 0.410225770506E+00 0.422876571603E+00
0.435867982691E+00 0.449203734658E+00 0.462886907800E+00 0.476919828678E+00 0.491303954927E+00
0.506039746769E+00 0.521126523834E+00 0.536562305798E+00 0.552343635204E+00 0.568465380740E+00
0.584920519078E+00 0.601699893320E+00 0.618791945934E+00 0.636182424019E+00 0.653854054636E+00
0.671786187949E+00 0.689954405900E+00 0.708330094256E+00 0.726879976015E+00 0.745565604418E+00
0.764342814255E+00 0.783161130667E+00 0.801963135452E+00 0.820683791893E+00 0.839249730401E+00
0.857578498949E+00 0.875577784285E+00 0.893144612430E+00 0.910164539979E+00 0.926510851286E+00
0.942043780836E+00 0.956609784897E+00 0.970040892017E+00 0.982154168004E+00 0.992751337569E+00
0.100161861173E+01 0.100852677707E+01 0.101323160973E+01 0.101547468295E+01 0.101498464155E+01
0.101147901924E+01 0.100466111497E+01 0.994375950448E+00 0.980707901591E+00 0.963803639329E+00
0.943836461172E+00 0.921004116597E+00 0.895526241359E+00 0.867641520215E+00 0.837604615000E+00
0.805682938619E+00 0.772153342384E+00 0.737298744582E+00 0.701404760904E+00 0.664756390336E+00
0.627634741711E+00 0.590313873286E+00 0.553057756365E+00 0.516117401327E+00 0.479728188657E+00
0.444107456577E+00 0.409452404308E+00 0.375938372688E+00 0.343717559055E+00 0.312918210115E+00
0.283644316716E+00 0.255975805584E+00 0.229969207138E+00 0.205658740221E+00 0.183057753088E+00
0.162160440109E+00
ae wavefunction
0.723210491956E-03 0.746578583770E-03 0.770700951993E-03 0.795601892227E-03 0.821306479369E-03
0.847840592488E-03 0.875230940375E-03 0.903505087772E-03 0.932691482807E-03 0.962819484716E-03
0.993919392949E-03 0.102602247680E-02 0.105916100625E-02 0.109336828344E-02 0.112867867548E-02
0.116512764795E-02 0.120275179956E-02 0.124158889799E-02 0.128167791659E-02 0.132305907237E-02
0.136577386512E-02 0.140986511768E-02 0.145537701746E-02 0.150235515925E-02 0.155084658925E-02
0.160089985052E-02 0.165256502971E-02 0.170589380529E-02 0.176093949712E-02 0.181775711760E-02
0.187640342429E-02 0.193693697409E-02 0.199941817908E-02 0.206390936390E-02 0.213047482499E-02
0.219918089139E-02 0.227009598742E-02 0.234329069717E-02 0.241883783086E-02 0.249681249307E-02
0.257729215303E-02 0.266035671683E-02 0.274608860172E-02 0.283457281255E-02 0.292589702034E-02
0.302015164303E-02 0.311742992854E-02 0.321782804011E-02 0.332144514397E-02 0.342838349946E-02
0.353874855160E-02 0.365264902612E-02 0.377019702712E-02 0.389150813722E-02 0.401670152049E-02
0.414590002798E-02 0.427923030608E-02 0.441682290755E-02 0.455881240553E-02 0.470533751028E-02
0.485654118900E-02 0.501257078845E-02 0.517357816061E-02 0.533971979149E-02 0.551115693279E-02
0.568805573680E-02 0.587058739433E-02 0.605892827584E-02 0.625326007563E-02 0.645376995923E-02
0.666065071397E-02 0.687410090265E-02 0.709432502044E-02 0.732153365478E-02 0.755594364866E-02
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0.162160440109E+00
pseudo wavefunction
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
ae wavefunction
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pseudo wavefunction
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0.348605971935E+00
ae wavefunction
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pseudo wavefunction
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ae wavefunction
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-0.334354143130E+00 -0.347351520683E+00 -0.360570714663E+00 -0.373989858114E+00 -0.387584435372E+00
-0.401327174519E+00 -0.415187950525E+00 -0.429133701186E+00 -0.443128357849E+00 -0.457132790725E+00
-0.471104767691E+00 -0.484998921703E+00 -0.498766719483E+00 -0.512356422012E+00 -0.525713027989E+00
-0.538778196066E+00 -0.551490150480E+00 -0.563783586393E+00 -0.575589602443E+00 -0.586835694684E+00
-0.597445844316E+00 -0.607340718942E+00 -0.616437986018E+00 -0.624652715226E+00 -0.631897834510E+00
-0.638084607775E+00 -0.643123116697E+00 -0.646922744393E+00 -0.649392668142E+00 -0.650442370237E+00
-0.649982173269E+00 -0.647923800099E+00 -0.644180957099E+00 -0.638669934919E+00 -0.631310221677E+00
-0.622025123195E+00 -0.610742386067E+00 -0.597394819740E+00 -0.581920915553E+00 -0.564265460645E+00
-0.544380145344E+00 -0.522224163384E+00 -0.497764803837E+00 -0.470978034224E+00 -0.441849073512E+00
-0.410372953728E+00 -0.376555068042E+00 -0.340411701856E+00 -0.301970542890E+00 -0.261271164549E+00
-0.218365474934E+00 -0.173318123362E+00 -0.126206854463E+00 -0.771227997739E-01 -0.261706977118E-01
0.265309653866E-01 0.808498960908E-01 0.136640013874E+00 0.193741540297E+00 0.251981141124E+00
0.311172100787E+00 0.371114512072E+00 0.431595477829E+00 0.492389350851E+00 0.553258089799E+00
0.613951880087E+00 0.674210269543E+00 0.733764172796E+00 0.792339126527E+00 0.849659904580E+00
0.905455616556E+00 0.959462488428E+00 0.101141974424E+01 0.106105567211E+01 0.110806847980E+01
0.115211437455E+01 0.119281223958E+01 0.122976095463E+01 0.126255737984E+01 0.129080748835E+01
0.131413097418E+01 0.133216280306E+01 0.134455435589E+01 0.135097524786E+01 0.135111592592E+01
0.134469077582E+01 0.133144140608E+01 0.131113985918E+01 0.128359157702E+01 0.124863807676E+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
End of Dataset
PAW_PBE I 08Apr2002
7.00000000000000
parameters from PSCTR are:
VRHFIN =I : s2p5
LEXCH = PE
EATOM = 315.8678 eV, 23.2156 Ry
TITEL = PAW_PBE I 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 126.904; ZVAL = 7.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.810; RWIGS = 1.487 wigner-seitz radius (au A)
ENMAX = 175.647; ENMIN = 131.735 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 370.139
DEXC = 0.000
RMAX = 2.359 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.392 radius for radial grids
RDEPT = 2.170 core radius for aug-charge
Atomic configuration
13 entries
n l j E occ.
1 0 0.50 -32976.3739 2.0000
2 0 0.50 -5094.5933 2.0000
2 1 1.50 -4572.0131 6.0000
3 0 0.50 -1028.2813 2.0000
3 1 1.50 -859.0250 6.0000
3 2 2.50 -605.7620 10.0000
4 0 0.50 -180.5540 2.0000
4 1 1.50 -127.5306 6.0000
4 2 2.50 -50.2720 10.0000
5 0 0.50 -17.4058 2.0000
5 1 0.50 -7.0851 5.0000
5 2 1.50 -7.0750 0.0000
4 3 2.50 -7.0750 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.4058016 23 2.300
0 -18.7663842 23 2.300
1 -7.0850686 23 2.300
1 -4.2150896 23 2.300
2 -7.0750295 23 2.300
3 -1.3605826 23 2.300
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
49.9 46.0 44.0 40.3 38.5 35.1 31.9 30.3
27.4 24.7 23.4 21.0 18.8 16.7 14.9 13.2
11.7 10.3 9.09 7.49 6.57 5.75 4.69 4.09
3.56 2.89 2.34 2.02 1.63 1.31 1.06 0.848
0.681 0.546 0.438 0.351 0.261 0.208 0.154 0.123
0.908E-01 0.667E-01 0.488E-01 0.355E-01 0.258E-01 0.188E-01 0.138E-01 0.957E-02
0.743E-02 0.580E-02 0.493E-02 0.457E-02 0.434E-02 0.421E-02 0.404E-02 0.381E-02
0.351E-02 0.307E-02 0.259E-02 0.213E-02 0.173E-02 0.142E-02 0.121E-02 0.107E-02
0.100E-02 0.955E-03 0.905E-03 0.832E-03 0.721E-03 0.614E-03 0.503E-03 0.420E-03
0.370E-03 0.344E-03 0.325E-03 0.304E-03 0.270E-03 0.229E-03 0.187E-03 0.162E-03
0.147E-03 0.139E-03 0.129E-03 0.112E-03 0.937E-04 0.792E-04 0.712E-04 0.667E-04
0.613E-04 0.531E-04 0.440E-04 0.387E-04 0.358E-04 0.332E-04 0.287E-04 0.240E-04
0.212E-04 0.200E-04 0.178E-04 0.151E-04
END of PSCTR-controll parameters
local part
81.2582175088937
0.19013236E+02 0.19029327E+02 0.19096154E+02 0.19207326E+02 0.19362531E+02
0.19561332E+02 0.19803156E+02 0.20087297E+02 0.20412914E+02 0.20779025E+02
0.21184516E+02 0.21628134E+02 0.22108499E+02 0.22624106E+02 0.23173335E+02
0.23754455E+02 0.24365638E+02 0.25004960E+02 0.25670417E+02 0.26359925E+02
0.27071333E+02 0.27802423E+02 0.28550921E+02 0.29314502E+02 0.30090796E+02
0.30877392E+02 0.31671850E+02 0.32471703E+02 0.33274469E+02 0.34077660E+02
0.34878784E+02 0.35675360E+02 0.36464922E+02 0.37245031E+02 0.38013278E+02
0.38767292E+02 0.39504751E+02 0.40223385E+02 0.40920986E+02 0.41595409E+02
0.42244587E+02 0.42866530E+02 0.43459336E+02 0.44021194E+02 0.44550394E+02
0.45045326E+02 0.45504491E+02 0.45926503E+02 0.46310090E+02 0.46654102E+02
0.46957514E+02 0.47219423E+02 0.47439058E+02 0.47615775E+02 0.47749063E+02
0.47838545E+02 0.47883974E+02 0.47885241E+02 0.47842366E+02 0.47755503E+02
0.47624939E+02 0.47451086E+02 0.47234487E+02 0.46975804E+02 0.46675824E+02
0.46335448E+02 0.45955692E+02 0.45537679E+02 0.45082637E+02 0.44591891E+02
0.44066861E+02 0.43509055E+02 0.42920061E+02 0.42301542E+02 0.41655232E+02
0.40982923E+02 0.40286463E+02 0.39567747E+02 0.38828709E+02 0.38071317E+02
0.37297563E+02 0.36509455E+02 0.35709012E+02 0.34898256E+02 0.34079204E+02
0.33253859E+02 0.32424207E+02 0.31592205E+02 0.30759777E+02 0.29928809E+02
0.29101137E+02 0.28278545E+02 0.27462760E+02 0.26655442E+02 0.25858184E+02
0.25072503E+02 0.24299839E+02 0.23541549E+02 0.22798903E+02 0.22073082E+02
0.21365177E+02 0.20676180E+02 0.20006990E+02 0.19358407E+02 0.18731133E+02
0.18125770E+02 0.17542820E+02 0.16982689E+02 0.16445683E+02 0.15932011E+02
0.15441789E+02 0.14975039E+02 0.14531694E+02 0.14111598E+02 0.13714512E+02
0.13340117E+02 0.12988016E+02 0.12657739E+02 0.12348751E+02 0.12060448E+02
0.11792174E+02 0.11543213E+02 0.11312806E+02 0.11100146E+02 0.10904392E+02
0.10724668E+02 0.10560072E+02 0.10409680E+02 0.10272551E+02 0.10147735E+02
0.10034274E+02 0.99312102E+01 0.98375897E+01 0.97524681E+01 0.96749146E+01
0.96040164E+01 0.95388833E+01 0.94786510E+01 0.94224853E+01 0.93695848E+01
0.93191848E+01 0.92705592E+01 0.92230237E+01 0.91759374E+01 0.91287050E+01
0.90807779E+01 0.90316560E+01 0.89808880E+01 0.89280722E+01 0.88728565E+01
0.88149387E+01 0.87540656E+01 0.86900324E+01 0.86226819E+01 0.85519034E+01
0.84776305E+01 0.83998403E+01 0.83185509E+01 0.82338193E+01 0.81457394E+01
0.80544395E+01 0.79600796E+01 0.78628484E+01 0.77629611E+01 0.76606560E+01
0.75561918E+01 0.74498446E+01 0.73419048E+01 0.72326741E+01 0.71224628E+01
0.70115868E+01 0.69003648E+01 0.67891156E+01 0.66781552E+01 0.65677949E+01
0.64583382E+01 0.63500790E+01 0.62432993E+01 0.61382674E+01 0.60352360E+01
0.59344406E+01 0.58360982E+01 0.57404063E+01 0.56475415E+01 0.55576589E+01
0.54708916E+01 0.53873501E+01 0.53071223E+01 0.52302730E+01 0.51568446E+01
0.50868570E+01 0.50203082E+01 0.49571750E+01 0.48974135E+01 0.48409604E+01
0.47877338E+01 0.47376346E+01 0.46905476E+01 0.46463426E+01 0.46048766E+01
0.45659946E+01 0.45295314E+01 0.44953131E+01 0.44631587E+01 0.44328820E+01
0.44042927E+01 0.43771983E+01 0.43514057E+01 0.43267226E+01 0.43029590E+01
0.42799287E+01 0.42574506E+01 0.42353500E+01 0.42134595E+01 0.41916207E+01
0.41696844E+01 0.41475120E+01 0.41249761E+01 0.41019610E+01 0.40783634E+01
0.40540929E+01 0.40290720E+01 0.40032366E+01 0.39765359E+01 0.39489325E+01
0.39204019E+01 0.38909327E+01 0.38605259E+01 0.38291946E+01 0.37969636E+01
0.37638681E+01 0.37299539E+01 0.36952762E+01 0.36598985E+01 0.36238925E+01
0.35873365E+01 0.35503146E+01 0.35129162E+01 0.34752343E+01 0.34373653E+01
0.33994072E+01 0.33614593E+01 0.33236209E+01 0.32859902E+01 0.32486641E+01
0.32117365E+01 0.31752980E+01 0.31394350E+01 0.31042293E+01 0.30697569E+01
0.30360880E+01 0.30032859E+01 0.29714074E+01 0.29405015E+01 0.29106099E+01
0.28817662E+01 0.28539961E+01 0.28273173E+01 0.28017395E+01 0.27772644E+01
0.27538860E+01 0.27315907E+01 0.27103576E+01 0.26901590E+01 0.26709607E+01
0.26527223E+01 0.26353979E+01 0.26189363E+01 0.26032822E+01 0.25883759E+01
0.25741547E+01 0.25605529E+01 0.25475031E+01 0.25349361E+01 0.25227822E+01
0.25109714E+01 0.24994341E+01 0.24881019E+01 0.24769080E+01 0.24657876E+01
0.24546786E+01 0.24435223E+01 0.24322631E+01 0.24208499E+01 0.24092356E+01
0.23973778E+01 0.23852390E+01 0.23727868E+01 0.23599943E+01 0.23468397E+01
0.23333066E+01 0.23193842E+01 0.23050671E+01 0.22903550E+01 0.22752528E+01
0.22597704E+01 0.22439225E+01 0.22277280E+01 0.22112104E+01 0.21943968E+01
0.21773178E+01 0.21600073E+01 0.21425017E+01 0.21248400E+01 0.21070628E+01
0.20892124E+01 0.20713319E+01 0.20534652E+01 0.20356559E+01 0.20179479E+01
0.20003838E+01 0.19830055E+01 0.19658534E+01 0.19489658E+01 0.19323792E+01
0.19161272E+01 0.19002411E+01 0.18847488E+01 0.18696753E+01 0.18550420E+01
0.18408667E+01 0.18271638E+01 0.18139437E+01 0.18012133E+01 0.17889755E+01
0.17772296E+01 0.17659715E+01 0.17551931E+01 0.17448832E+01 0.17350274E+01
0.17256080E+01 0.17166045E+01 0.17079940E+01 0.16997510E+01 0.16918479E+01
0.16842556E+01 0.16769432E+01 0.16698788E+01 0.16630294E+01 0.16563618E+01
0.16498424E+01 0.16434375E+01 0.16371139E+01 0.16308393E+01 0.16245820E+01
0.16183116E+01 0.16119994E+01 0.16056180E+01 0.15991424E+01 0.15925493E+01
0.15858180E+01 0.15789300E+01 0.15718695E+01 0.15646234E+01 0.15571812E+01
0.15495352E+01 0.15416805E+01 0.15336149E+01 0.15253390E+01 0.15168559E+01
0.15081715E+01 0.14992940E+01 0.14902339E+01 0.14810041E+01 0.14716194E+01
0.14620963E+01 0.14524533E+01 0.14427100E+01 0.14328873E+01 0.14230073E+01
0.14130925E+01 0.14031662E+01 0.13932518E+01 0.13833729E+01 0.13735528E+01
0.13638145E+01 0.13541803E+01 0.13446717E+01 0.13353092E+01 0.13261121E+01
0.13170983E+01 0.13082842E+01 0.12996846E+01 0.12913124E+01 0.12831786E+01
0.12752923E+01 0.12676606E+01 0.12602886E+01 0.12531792E+01 0.12463332E+01
0.12397496E+01 0.12334251E+01 0.12273547E+01 0.12215312E+01 0.12159461E+01
0.12105887E+01 0.12054470E+01 0.12005076E+01 0.11957558E+01 0.11911758E+01
0.11867506E+01 0.11824628E+01 0.11782942E+01 0.11742261E+01 0.11702398E+01
0.11663164E+01 0.11624370E+01 0.11585832E+01 0.11547368E+01 0.11508805E+01
0.11469976E+01 0.11430722E+01 0.11390897E+01 0.11350364E+01 0.11309001E+01
0.11266699E+01 0.11223363E+01 0.11178913E+01 0.11133286E+01 0.11086434E+01
0.11038325E+01 0.10988942E+01 0.10938287E+01 0.10886375E+01 0.10833237E+01
0.10778920E+01 0.10723484E+01 0.10667001E+01 0.10609558E+01 0.10551253E+01
0.10492191E+01 0.10432490E+01 0.10372273E+01 0.10311670E+01 0.10250816E+01
0.10189851E+01 0.10128914E+01 0.10068147E+01 0.10007690E+01 0.99476839E+00
0.98882625E+00 0.98295571E+00 0.97716927E+00 0.97147874E+00 0.96589514E+00
0.96042854E+00 0.95508806E+00 0.94988174E+00 0.94481646E+00 0.93989795E+00
0.93513070E+00 0.93051795E+00 0.92606169E+00 0.92176264E+00 0.91762023E+00
0.91363269E+00 0.90979704E+00 0.90610909E+00 0.90256359E+00 0.89915419E+00
0.89587360E+00 0.89271361E+00 0.88966521E+00 0.88671868E+00 0.88386371E+00
0.88108948E+00 0.87838477E+00 0.87573810E+00 0.87313783E+00 0.87057223E+00
0.86802967E+00 0.86549864E+00 0.86296792E+00 0.86042666E+00 0.85786448E+00
0.85527155E+00 0.85263870E+00 0.84995750E+00 0.84722031E+00 0.84442035E+00
0.84155176E+00 0.83860964E+00 0.83559006E+00 0.83249012E+00 0.82930792E+00
0.82604259E+00 0.82269427E+00 0.81926412E+00 0.81575425E+00 0.81216774E+00
0.80850856E+00 0.80478153E+00 0.80099226E+00 0.79714709E+00 0.79325301E+00
0.78931758E+00 0.78534884E+00 0.78135526E+00 0.77734559E+00 0.77332881E+00
0.76931406E+00 0.76531049E+00 0.76132722E+00 0.75737325E+00 0.75345734E+00
0.74958796E+00 0.74577319E+00 0.74202065E+00 0.73833744E+00 0.73473003E+00
0.73120429E+00 0.72776534E+00 0.72441758E+00 0.72116463E+00 0.71800929E+00
0.71495357E+00 0.71199863E+00 0.70914481E+00 0.70639160E+00 0.70373770E+00
0.70118101E+00 0.69871867E+00 0.69634706E+00 0.69406190E+00 0.69185826E+00
0.68973062E+00 0.68767294E+00 0.68567872E+00 0.68374107E+00 0.68185278E+00
0.68000640E+00 0.67819429E+00 0.67640872E+00 0.67464195E+00 0.67288625E+00
0.67113406E+00 0.66937795E+00 0.66761081E+00 0.66582581E+00 0.66401653E+00
0.66217700E+00 0.66030173E+00 0.65838581E+00 0.65642488E+00 0.65441523E+00
0.65235378E+00 0.65023811E+00 0.64806651E+00 0.64583793E+00 0.64355203E+00
0.64120913E+00 0.63881024E+00 0.63635703E+00 0.63385180E+00 0.63129744E+00
0.62869743E+00 0.62605575E+00 0.62337690E+00 0.62066577E+00 0.61792763E+00
0.61516809E+00 0.61239300E+00 0.60960840E+00 0.60682048E+00 0.60403550E+00
0.60125973E+00 0.59849939E+00 0.59576061E+00 0.59304933E+00 0.59037128E+00
0.58773190E+00 0.58513631E+00 0.58258925E+00 0.58009504E+00 0.57765751E+00
0.57528003E+00 0.57296544E+00 0.57071603E+00 0.56853354E+00 0.56641912E+00
0.56437339E+00 0.56239635E+00 0.56048745E+00 0.55864558E+00 0.55686908E+00
0.55515578E+00 0.55350298E+00 0.55190753E+00 0.55036586E+00 0.54887399E+00
0.54742758E+00 0.54602202E+00 0.54465241E+00 0.54331367E+00 0.54200056E+00
0.54070773E+00 0.53942978E+00 0.53816133E+00 0.53689702E+00 0.53563162E+00
0.53436003E+00 0.53307738E+00 0.53177900E+00 0.53046055E+00 0.52911801E+00
0.52774770E+00 0.52634636E+00 0.52491116E+00 0.52343970E+00 0.52193004E+00
0.52038073E+00 0.51879079E+00 0.51715972E+00 0.51548753E+00 0.51377469E+00
0.51202215E+00 0.51023132E+00 0.50840404E+00 0.50654259E+00 0.50464961E+00
0.50272813E+00 0.50078149E+00 0.49881332E+00 0.49682751E+00 0.49482813E+00
0.49281943E+00 0.49080579E+00 0.48879165E+00 0.48678149E+00 0.48477978E+00
0.48279095E+00 0.48081930E+00 0.47886903E+00 0.47694413E+00 0.47504839E+00
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0.20171422E+00 0.20141816E+00 0.20112234E+00 0.20082564E+00 0.20052692E+00
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0.19480991E+00 0.19437481E+00 0.19393126E+00 0.19347987E+00 0.19302133E+00
gradient corrections used for XC
5
core charge-density (partial)
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kinetic energy density (partial)
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0.93202807E-06 0.88785545E-06 0.83616904E-06 0.77752531E-06 0.71253692E-06
atomic pseudo charge-density
0.70000000E+01 0.69862810E+01 0.69452920E+01 0.68775310E+01 0.67838151E+01
0.66652599E+01 0.65232534E+01 0.63594235E+01 0.61756017E+01 0.59737832E+01
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0.45070544E+01 0.42404408E+01 0.39729900E+01 0.37065135E+01 0.34426782E+01
0.31829958E+01 0.29288186E+01 0.26813362E+01 0.24415778E+01 0.22104148E+01
0.19885675E+01 0.17766119E+01 0.15749888E+01 0.13840138E+01 0.12038867E+01
0.10347031E+01 0.87646431E+00 0.72908807E+00 0.59241876E+00 0.46623710E+00
0.35026945E+00 0.24419642E+00 0.14766099E+00 0.60275910E-01 -0.18369528E-01
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0.26582357E-03 0.24594815E-03 0.22491280E-03 0.20296869E-03 0.18036064E-03
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16.2516435017787 T
Non local Part
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0.36388102E+03 0.35355141E+03 0.34289339E+03 0.33191767E+03 0.32063573E+03
0.30905987E+03 0.29720324E+03 0.28507989E+03 0.27270480E+03 0.26009396E+03
0.24726437E+03 0.23423413E+03 0.22102247E+03 0.20764976E+03 0.19413760E+03
0.18050884E+03 0.16678761E+03 0.15299935E+03 0.13917085E+03 0.12533023E+03
0.11150702E+03 0.97732074E+02 0.84037629E+02 0.70457241E+02 0.57025760E+02
0.43779271E+02 0.30755015E+02 0.17991295E+02 0.55273544E+01 -0.65967707E+01
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-0.46776202E+01 -0.22479149E+01 -0.67867639E+00 -0.35209258E-01 0.00000000E+00
Reciprocal Space Part
0.19033360E+03 0.18897596E+03 0.18492482E+03 0.17824510E+03 0.16904363E+03
0.15746717E+03 0.14369966E+03 0.12795878E+03 0.11049190E+03 0.91571543E+02
0.71490348E+02 0.50555752E+02 0.29084428E+02 0.73966249E+01 -0.14189493E+02
-0.35363381E+02 -0.55827423E+02 -0.75301906E+02 -0.93529577E+02 -0.11027968E+03
-0.12535139E+03 -0.13857669E+03 -0.14982243E+03 -0.15899177E+03 -0.16602490E+03
-0.17089893E+03 -0.17362724E+03 -0.17425798E+03 -0.17287206E+03 -0.16958055E+03
-0.16452152E+03 -0.15785657E+03 -0.14976689E+03 -0.14044921E+03 -0.13011146E+03
-0.11896852E+03 -0.10723786E+03 -0.95135402E+02 -0.82871541E+02 -0.70647457E+02
-0.58651770E+02 -0.47057608E+02 -0.36020116E+02 -0.25674448E+02 -0.16134280E+02
-0.74908195E+01 0.18765547E+00 0.68557609E+01 0.12490495E+02 0.17090283E+02
0.20673618E+02 0.23277358E+02 0.24954719E+02 0.25773043E+02 0.25811383E+02
0.25157991E+02 0.23907748E+02 0.22159621E+02 0.20014184E+02 0.17571274E+02
0.14927813E+02 0.12175848E+02 0.94008408E+01 0.66802276E+01 0.40822710E+01
0.16652132E+01 -0.52326995E+00 -0.24463180E+01 -0.40778529E+01 -0.54022816E+01
-0.64139607E+01 -0.71164517E+01 -0.75215993E+01 -0.76484706E+01 -0.75221892E+01
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0.28489387E+01 0.28772152E+01 0.28034723E+01 0.26395884E+01 0.23993333E+01
0.20977739E+01 0.17506853E+01 0.13739867E+01 0.98321587E+00 0.59305726E+00
Real Space Part
-0.46558570E+03 -0.46538015E+03 -0.46476360E+03 -0.46373640E+03 -0.46229911E+03
-0.46045256E+03 -0.45819778E+03 -0.45553606E+03 -0.45246895E+03 -0.44899824E+03
-0.44512599E+03 -0.44085456E+03 -0.43618656E+03 -0.43112494E+03 -0.42567294E+03
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-0.34124111E+03 -0.33150073E+03 -0.32145065E+03 -0.31110100E+03 -0.30046259E+03
-0.28954706E+03 -0.27836680E+03 -0.26693508E+03 -0.25526606E+03 -0.24337484E+03
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-0.39453484E+02 -0.27181991E+02 -0.15157442E+02 -0.34169451E+01 0.80016460E+01
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0.67586711E+02 0.75671320E+02 0.83130415E+02 0.89930539E+02 0.96040547E+02
0.10143208E+03 0.10608006E+03 0.10996319E+03 0.11306448E+03 0.11537175E+03
0.11687814E+03 0.11758257E+03 0.11749019E+03 0.11661276E+03 0.11496901E+03
0.11258483E+03 0.10949352E+03 0.10573574E+03 0.10135955E+03 0.96420206E+02
0.90979815E+02 0.85106960E+02 0.78876087E+02 0.72366856E+02 0.65663280E+02
0.58852859E+02 0.52025524E+02 0.45272597E+02 0.38685629E+02 0.32355262E+02
0.26370064E+02 0.20815392E+02 0.15772304E+02 0.11316550E+02 0.75176147E+01
0.44380490E+01 0.21326504E+01 0.64383865E+00 0.33398857E-01 0.00000000E+00
Non local Part
1 2 1.24849157520940
5.37673202578012 7.11363050585147 7.11363050585147
9.41689408771595
Reciprocal Space Part
0.00000000E+00 0.77125257E+01 0.15235824E+02 0.22384641E+02 0.28981581E+02
0.34860821E+02 0.39871569E+02 0.43881191E+02 0.46777944E+02 0.48473250E+02
0.48903465E+02 0.48031114E+02 0.45845552E+02 0.42363058E+02 0.37626352E+02
0.31703552E+02 0.24686608E+02 0.16689240E+02 0.78444328E+01 -0.16984442E+01
-0.11776834E+02 -0.22218430E+02 -0.32844770E+02 -0.43474916E+02 -0.53929130E+02
-0.64032469E+02 -0.73618216E+02 -0.82531087E+02 -0.90630133E+02 -0.97791292E+02
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0.43489727E+01 0.82415223E+01 0.11436496E+02 0.13941766E+02 0.15778166E+02
0.16978261E+02 0.17584914E+02 0.17649699E+02 0.17231212E+02 0.16393315E+02
0.15203363E+02 0.13730456E+02 0.12043762E+02 0.10210936E+02 0.82966758E+01
0.63614467E+01 0.44603842E+01 0.26424011E+01 0.94950659E+00 -0.58365998E+00
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-0.87603034E+00 -0.23812350E+00 0.34531833E+00 0.86044139E+00 0.12967656E+01
0.16472268E+01 0.19081126E+01 0.20789033E+01 0.21620274E+01 0.21625451E+01
Real Space Part
0.00000000E+00 -0.12861513E+02 -0.25689240E+02 -0.38449463E+02 -0.51108604E+02
-0.63633293E+02 -0.75990435E+02 -0.88147285E+02 -0.10007151E+03 -0.11173127E+03
-0.12309527E+03 -0.13413283E+03 -0.14481400E+03 -0.15510955E+03 -0.16499111E+03
-0.17443119E+03 -0.18340329E+03 -0.19188193E+03 -0.19984277E+03 -0.20726261E+03
-0.21411954E+03 -0.22039295E+03 -0.22606362E+03 -0.23111380E+03 -0.23552727E+03
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-0.24794050E+03 -0.24758694E+03 -0.24653085E+03 -0.24477307E+03 -0.24231672E+03
-0.23916724E+03 -0.23533247E+03 -0.23082274E+03 -0.22565090E+03 -0.21983239E+03
-0.21338532E+03 -0.20633050E+03 -0.19869152E+03 -0.19049473E+03 -0.18176934E+03
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0.43840858E+02 0.51854984E+02 0.59173271E+02 0.65749772E+02 0.71543888E+02
0.76521105E+02 0.80653735E+02 0.83921599E+02 0.86312676E+02 0.87823673E+02
0.88460528E+02 0.88238771E+02 0.87183776E+02 0.85330908E+02 0.82725434E+02
0.79422345E+02 0.75485975E+02 0.70989402E+02 0.66013769E+02 0.60647311E+02
0.54984365E+02 0.49124092E+02 0.43169231E+02 0.37224633E+02 0.31395825E+02
0.25787499E+02 0.20502018E+02 0.15637958E+02 0.11288727E+02 0.75412455E+01
0.44748905E+01 0.21603868E+01 0.65591183E+00 0.27506239E-01 0.00000000E+00
Reciprocal Space Part
0.00000000E+00 -0.54618664E+01 -0.10784874E+02 -0.15833101E+02 -0.20476440E+02
-0.24593336E+02 -0.28073350E+02 -0.30819464E+02 -0.32750104E+02 -0.33800812E+02
-0.33925555E+02 -0.33097625E+02 -0.31310127E+02 -0.28576037E+02 -0.24927835E+02
-0.20416725E+02 -0.15111467E+02 -0.90968376E+01 -0.24717698E+01 0.46527889E+01
0.12156252E+02 0.19910943E+02 0.27784767E+02 0.35643935E+02 0.43355689E+02
0.50790964E+02 0.57826929E+02 0.64349354E+02 0.70254759E+02 0.75452291E+02
0.79865301E+02 0.83432594E+02 0.86109323E+02 0.87867527E+02 0.88696291E+02
0.88601553E+02 0.87605564E+02 0.85746009E+02 0.83074837E+02 0.79656823E+02
0.75567898E+02 0.70893301E+02 0.65725586E+02 0.60162551E+02 0.54305111E+02
0.48255195E+02 0.42113683E+02 0.35978455E+02 0.29942568E+02 0.24092613E+02
0.18507280E+02 0.13256144E+02 0.83987076E+01 0.39836995E+01 0.48638920E-01
-0.33803356E+01 -0.62883812E+01 -0.86716216E+01 -0.10536593E+02 -0.11899489E+02
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0.14697771E+01 0.23217145E+01 0.30099610E+01 0.35311659E+01 0.38869765E+01
0.40835636E+01 0.41310641E+01 0.40429607E+01 0.38354195E+01 0.35266055E+01
0.31359964E+01 0.26837136E+01 0.21898861E+01 0.16740644E+01 0.11546957E+01
0.64867173E+00 0.17095643E+00 -0.26570177E+00 -0.65097016E+00 -0.97704538E+00
-0.12386831E+01 -0.14331486E+01 -0.15600961E+01 -0.16213842E+01 -0.16208385E+01
Real Space Part
0.00000000E+00 0.97794257E+01 0.19533291E+02 0.29236086E+02 0.38862408E+02
0.48387010E+02 0.57784855E+02 0.67031168E+02 0.76101488E+02 0.84971719E+02
0.93618187E+02 0.10201769E+03 0.11014754E+03 0.11798563E+03 0.12551050E+03
0.13270133E+03 0.13953808E+03 0.14600145E+03 0.15207301E+03 0.15773522E+03
0.16297147E+03 0.16776615E+03 0.17210470E+03 0.17597368E+03 0.17936079E+03
0.18225495E+03 0.18464634E+03 0.18652647E+03 0.18788823E+03 0.18872591E+03
0.18903533E+03 0.18881382E+03 0.18806031E+03 0.18677540E+03 0.18496137E+03
0.18262228E+03 0.17976397E+03 0.17639418E+03 0.17252255E+03 0.16816065E+03
0.16332210E+03 0.15802252E+03 0.15227964E+03 0.14611329E+03 0.13954543E+03
0.13260018E+03 0.12530381E+03 0.11768475E+03 0.10977358E+03 0.10160298E+03
0.93207708E+02 0.84624522E+02 0.75892109E+02 0.67050980E+02 0.58143334E+02
0.49212911E+02 0.40304808E+02 0.31465256E+02 0.22741383E+02 0.14180927E+02
0.58319175E+01 -0.22576753E+01 -0.10040333E+02 -0.17469415E+02 -0.24499616E+02
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-0.33455546E+01 -0.16154805E+01 -0.49056451E+00 -0.20564733E-01 0.00000000E+00
Non local Part
2 1 1.24849157520940
9.89393210132561
Reciprocal Space Part
0.00000000E+00 0.20982336E-01 0.83557203E-01 0.18661534E+00 0.32833165E+00
0.50620026E+00 0.71708246E+00 0.95726665E+00 0.12225390E+01 0.15082632E+01
0.18094679E+01 0.21209401E+01 0.24373217E+01 0.27532082E+01 0.30632479E+01
0.33622375E+01 0.36452151E+01 0.39075460E+01 0.41450021E+01 0.43538311E+01
0.45308166E+01 0.46733257E+01 0.47793453E+01 0.48475054E+01 0.48770896E+01
0.48680329E+01 0.48209072E+01 0.47368942E+01 0.46177480E+01 0.44657477E+01
0.42836402E+01 0.40745767E+01 0.38420431E+01 0.35897852E+01 0.33217329E+01
0.30419216E+01 0.27544156E+01 0.24632331E+01 0.21722752E+01 0.18852596E+01
0.16056608E+01 0.13366576E+01 0.10810887E+01 0.84141645E+00 0.61970066E+00
0.41758097E+00 0.23626879E+00 0.76548214E-01 -0.61214411E-01 -0.17705292E+00
-0.27137648E+00 -0.34493835E+00 -0.39879929E+00 -0.43428657E+00 -0.45294982E+00
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-0.76777598E-01 -0.34479864E-01 0.36726743E-02 0.37057177E-01 0.65248587E-01
0.88011157E-01 0.10528605E+00 0.11717558E+00 0.12392480E+00 0.12590092E+00
0.12357144E+00 0.11748148E+00 0.10823105E+00 0.96452764E-01 0.82790683E-01
0.67880618E-01 0.52332396E-01 0.36714394E-01 0.21540587E-01 0.72602649E-02
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-0.36850163E-01 -0.31706107E-01 -0.25908473E-01 -0.19720469E-01 -0.13395214E-01
Real Space Part
0.00000000E+00 0.31083501E-02 0.12427053E-01 0.27937073E-01 0.49606690E-01
0.77391523E-01 0.11123455E+00 0.15106614E+00 0.19680409E+00 0.24835365E+00
0.30560760E+00 0.36844627E+00 0.43673764E+00 0.51033734E+00 0.58908878E+00
0.67282317E+00 0.76135963E+00 0.85450523E+00 0.95205510E+00 0.10537925E+01
0.11594889E+01 0.12689040E+01 0.13817861E+01 0.14978717E+01 0.16168861E+01
0.17385433E+01 0.18625458E+01 0.19885853E+01 0.21163425E+01 0.22454872E+01
0.23756785E+01 0.25065652E+01 0.26377855E+01 0.27689678E+01 0.28997306E+01
0.30296826E+01 0.31584236E+01 0.32855445E+01 0.34106278E+01 0.35332480E+01
0.36529727E+01 0.37693625E+01 0.38819725E+01 0.39903527E+01 0.40940494E+01
0.41926062E+01 0.42855655E+01 0.43724695E+01 0.44528627E+01 0.45262933E+01
0.45923154E+01 0.46504916E+01 0.47003952E+01 0.47416137E+01 0.47737515E+01
0.47964337E+01 0.48093093E+01 0.48120559E+01 0.48043833E+01 0.47860387E+01
0.47568107E+01 0.47165347E+01 0.46650976E+01 0.46024432E+01 0.45285769E+01
0.44435710E+01 0.43475690E+01 0.42407908E+01 0.41235358E+01 0.39961871E+01
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0.30525660E+01 0.28726139E+01 0.26887455E+01 0.25020868E+01 0.23138208E+01
0.21251780E+01 0.19374247E+01 0.17518496E+01 0.15697506E+01 0.13924200E+01
0.12211297E+01 0.10571159E+01 0.90156447E+00 0.75559631E+00 0.62025400E+00
0.49648929E+00 0.38515225E+00 0.28698153E+00 0.20259737E+00 0.13249519E+00
0.77044419E-01 0.36485064E-01 0.10863376E-01 0.53869122E-03 0.00000000E+00
PAW radial sets
361 1.18754214512852
(5E20.12)
augmentation charges (non sperical)
-0.531401570514E+00 -0.560001834548E+00 -0.248458260529E+00 -0.333193629397E+00 -0.112874379192E+00
-0.560001834548E+00 -0.590167280698E+00 -0.262316535502E+00 -0.351744112043E+00 -0.119319155175E+00
-0.248458260529E+00 -0.262316535502E+00 -0.122030524661E+00 -0.163179535730E+00 -0.487829958758E-01
-0.333193629397E+00 -0.351744112043E+00 -0.163179535730E+00 -0.218242843890E+00 -0.655805854152E-01
-0.112874379192E+00 -0.119319155175E+00 -0.487829958758E-01 -0.655805854152E-01 0.325318219468E-01
uccopancies in atom
0.200000000328E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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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
grid
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aepotential
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-0.305848338172E+02 -0.297182553319E+02 -0.288803265764E+02 -0.280690305525E+02 -0.272822373697E+02
-0.265178794522E+02 -0.257740751751E+02 -0.250492004252E+02 -0.243419158607E+02 -0.236511614089E+02
-0.229761297923E+02 -0.223162290728E+02 -0.216710416130E+02 -0.210402843132E+02 -0.204237728893E+02
-0.198213914386E+02 -0.192330675446E+02 -0.186587525921E+02 -0.180984066753E+02 -0.175519873834E+02
-0.170194417606E+02
core charge-density
0.197657463176E-01 0.209594445052E-01 0.222249474455E-01 0.235665477631E-01 0.249887921749E-01
0.264964962917E-01 0.280947602592E-01 0.297889852851E-01 0.315848910984E-01 0.334885343918E-01
0.355063283008E-01 0.376450629717E-01 0.399119272802E-01 0.423145317565E-01 0.448609327845E-01
0.475596581376E-01 0.504197339224E-01 0.534507130016E-01 0.566627049712E-01 0.600664077717E-01
0.636731410130E-01 0.674948811012E-01 0.715442982527E-01 0.758347954906E-01 0.803805497175E-01
0.851965549647E-01 0.902986679198E-01 0.957036558409E-01 0.101429246966E+00 0.107494183532E+00
0.113918277521E+00 0.120722469251E+00 0.127928888944E+00 0.135560921385E+00 0.143643273820E+00
0.152202047200E+00 0.161264810941E+00 0.170860681307E+00 0.181020403569E+00 0.191776438085E+00
0.203163050430E+00 0.215216405739E+00 0.227974667376E+00 0.241478100096E+00 0.255769177833E+00
0.270892696232E+00 0.286895890087E+00 0.303828555787E+00 0.321743178904E+00 0.340695067026E+00
0.360742487952E+00 0.381946813321E+00 0.404372667767E+00 0.428088083660E+00 0.453164661460E+00
0.479677735732E+00 0.507706546797E+00 0.537334417993E+00 0.568648938498E+00 0.601742151599E+00
0.636710748285E+00 0.673656265975E+00 0.712685292155E+00 0.753909672643E+00 0.797446724132E+00
0.843419450594E+00 0.891956763077E+00 0.943193702312E+00 0.997271663478E+00 0.105433862238E+01
0.111454936217E+01 0.117806569965E+01 0.124505671002E+01 0.131569894893E+01 0.139017667029E+01
0.146868203846E+01 0.155141533301E+01 0.163858514419E+01 0.173040855697E+01 0.182711132141E+01
0.192892800676E+01 0.203610213657E+01 0.214888630174E+01 0.226754224832E+01 0.239234093630E+01
0.252356256569E+01 0.266149656569E+01 0.280644154229E+01 0.295870517969E+01 0.311860409020E+01
0.328646360705E+01 0.346261751445E+01 0.364740770824E+01 0.384118378095E+01 0.404430252381E+01
0.425712733877E+01 0.448002755241E+01 0.471337762406E+01 0.495755623950E+01 0.521294528173E+01
0.547992866983E+01 0.575889105691E+01 0.605021637793E+01 0.635428623785E+01 0.667147813127E+01
0.700216348380E+01 0.734670550676E+01 0.770545685606E+01 0.807875708754E+01 0.846692990092E+01
0.887028016600E+01 0.928909072523E+01 0.972361896855E+01 0.101740931775E+02 0.106407086376E+02
0.111236235205E+02 0.116229545387E+02 0.121387723800E+02 0.126710969304E+02 0.132198923000E+02
0.137850616670E+02 0.143664419631E+02 0.149637984263E+02 0.155768190528E+02 0.162051089863E+02
0.168481848885E+02 0.175054693416E+02 0.181762853424E+02 0.188598509515E+02 0.195552741747E+02
0.202615481558E+02 0.209775467745E+02 0.217020207469E+02 0.224335943382E+02 0.231707628040E+02
0.239118906852E+02 0.246552110898E+02 0.253988261005E+02 0.261407084556E+02 0.268787046510E+02
0.276105396196E+02 0.283338231408E+02 0.290460581345E+02 0.297446509877E+02 0.304269240580E+02
0.310901304831E+02 0.317314714148E+02 0.323481157728E+02 0.329372225940E+02 0.334959660177E+02
0.340215629172E+02 0.345113031437E+02 0.349625823020E+02 0.353729369240E+02 0.357400818462E+02
0.360619495297E+02 0.363367309915E+02 0.365629179387E+02 0.367393456130E+02 0.368652357739E+02
0.369402391566E+02 0.369644766587E+02 0.369385784233E+02 0.368637199053E+02 0.367416539355E+02
0.365747377320E+02 0.363659537590E+02 0.361189232985E+02 0.358379115863E+02 0.355278233755E+02
0.351941878275E+02 0.348431316988E+02 0.344813399001E+02 0.341160026398E+02 0.337547485497E+02
0.334055634091E+02 0.330766943495E+02 0.327765397213E+02 0.325135251494E+02 0.322959666782E+02
0.321319223164E+02 0.320290337228E+02 0.319943602291E+02 0.320342078632E+02 0.321539565030E+02
0.323578887433E+02 0.326490245095E+02 0.330289658182E+02 0.334977564082E+02 0.340537611795E+02
0.346935704802E+02 0.354119342445E+02 0.362017307999E+02 0.370539748071E+02 0.379578682618E+02
0.389008977677E+02 0.398689803878E+02 0.408466593077E+02 0.418173493056E+02 0.427636306386E+02
0.436675884204E+02 0.445111929267E+02 0.452767145384E+02 0.459471652926E+02 0.465067572946E+02
0.469413666315E+02 0.472389899757E+02 0.473901798564E+02 0.473884436795E+02 0.472305910710E+02
0.469170140838E+02 0.464518853095E+02 0.458432600388E+02 0.451030703640E+02 0.442470015372E+02
0.432942439936E+02 0.422671181860E+02 0.411905736888E+02 0.400915688034E+02 0.389983419737E+02
0.379395915016E+02 0.369435850887E+02 0.360372253652E+02 0.352451015301E+02 0.345885603056E+02
0.340848314476E+02 0.337462439811E+02 0.335795691073E+02 0.335855243305E+02 0.337584705435E+02
0.340863293974E+02 0.345507414849E+02 0.351274754805E+02 0.357870854083E+02 0.364957989439E+02
0.372166085321E+02 0.379105294290E+02 0.385379825338E+02 0.390602530496E+02 0.394409689854E+02
0.396475381715E+02 0.396524804857E+02 0.394345940330E+02 0.389798997738E+02 0.382823179079E+02
0.373440404326E+02 0.361755771443E+02 0.347954663692E+02 0.332296563729E+02 0.315105781306E+02
0.296759443679E+02 0.277673229396E+02 0.258285441323E+02 0.239040108190E+02 0.220369869679E+02
0.202679431737E+02 0.186330369117E+02 0.171627993069E+02 0.158810886450E+02 0.148043528309E+02
0.139412196154E+02 0.132924080074E+02 0.128509364528E+02 0.126026074124E+02 0.125267773768E+02
0.125974490356E+02 0.127846747537E+02 0.130561263528E+02 0.133786286614E+02 0.137195546097E+02
0.140480742574E+02 0.143362530056E+02 0.145599703211E+02 0.146996220890E+02 0.147405764615E+02
0.146733685645E+02 0.144936391266E+02 0.142018409837E+02 0.138027517689E+02 0.133048396788E+02
0.127195325073E+02 0.120604392155E+02 0.113425692234E+02 0.105815883237E+02 0.979314245642E+01
0.899227237266E+01 0.819293396061E+01 0.740763146450E+01 0.664716393998E+01 0.592047962095E+01
0.523462813851E+01 0.459479703579E+01 0.400441661006E+01 0.346531600948E+01 0.297791384414E+01
0.254142839036E+01 0.215409535195E+01 0.181338421943E+01 0.151620629667E+01 0.125910789749E+01
0.103844194074E+01 0.850512080755E+00 0.691686237736E+00 0.558480520079E+00 0.447617301650E+00
0.356062471017E+00 0.281046514009E+00 0.220073208628E+00 0.170918867276E+00 0.131624444820E+00
0.100482401813E+00 0.760198898456E-01 0.569795590293E-01 0.422990543126E-01 0.310900617912E-01
0.226175869084E-01 0.162799906261E-01 0.115901759068E-01 0.815820110462E-02 0.567549763913E-02
0.390078454306E-02 0.264770115841E-02 0.177412079775E-02 0.117306208141E-02 0.765080445262E-03
0.491999246204E-03 0.311826960911E-03 0.194702818594E-03 0.119716255156E-03 0.724541308618E-04
0.431420961064E-04 0.252613510421E-04 0.145380742770E-04 0.821896317955E-05 0.456181840946E-05
0.248431288585E-05 0.132661236197E-05 0.694159800268E-06 0.355670513414E-06 0.178317068159E-06
0.874113874353E-07 0.418636948514E-07 0.195730256193E-07 0.892644104913E-08 0.396771730934E-08
0.171743356695E-08 0.723307895839E-09 0.296134731918E-09 0.117757347864E-09 0.454379493191E-10
0.169969055246E-10 0.615768887289E-11 0.215836884729E-11 0.731211508945E-12 0.239168756792E-12
0.754447530120E-13 0.229255410648E-13 0.670288659003E-14 0.188331914047E-14 0.507873319159E-15
0.131276477334E-15
kinetic energy-density
0.149003659908E+06 0.148916001317E+06 0.148847312823E+06 0.148798089126E+06 0.148768838189E+06
0.148760081722E+06 0.148772356231E+06 0.148806214051E+06 0.148862224386E+06 0.148940974325E+06
0.149043070384E+06 0.149169139658E+06 0.149319831200E+06 0.149495817653E+06 0.149697796822E+06
0.149926492883E+06 0.150182658607E+06 0.150467076977E+06 0.150780562258E+06 0.151123963791E+06
0.151498164362E+06 0.151904086002E+06 0.152342689668E+06 0.152814977091E+06 0.153321993567E+06
0.153864829773E+06 0.154444623522E+06 0.155062561025E+06 0.155719880964E+06 0.156417873988E+06
0.157157887217E+06 0.157941324147E+06 0.158769648729E+06 0.159644385938E+06 0.160567125384E+06
0.161539523111E+06 0.162563303620E+06 0.163640263430E+06 0.164772272826E+06 0.165961279020E+06
0.167209309245E+06 0.168518473342E+06 0.169890967338E+06 0.171329076550E+06 0.172835179216E+06
0.174411750106E+06 0.176061364320E+06 0.177786701334E+06 0.179590549140E+06 0.181475808598E+06
0.183445497963E+06 0.185502757572E+06 0.187650854720E+06 0.189893188706E+06 0.192233296045E+06
0.194674855853E+06 0.197221695391E+06 0.199877795771E+06 0.202647297799E+06 0.205534507977E+06
0.208543904626E+06 0.211680144139E+06 0.214948067354E+06 0.218352705911E+06 0.221899288941E+06
0.225593249502E+06 0.229440231290E+06 0.233446095222E+06 0.237616926053E+06 0.241959038993E+06
0.246478986072E+06 0.251183562607E+06 0.256079813380E+06 0.261175038559E+06 0.266476799428E+06
0.271992923784E+06 0.277731510819E+06 0.283700935848E+06 0.289909853976E+06 0.296367203738E+06
0.303082209445E+06 0.310064383062E+06 0.317323525135E+06 0.324869724373E+06 0.332713356278E+06
0.340865080485E+06 0.349335836229E+06 0.358136836725E+06 0.367279561169E+06 0.376775745084E+06
0.386637368156E+06 0.396876639955E+06 0.407505982709E+06 0.418538011240E+06 0.429985509769E+06
0.441861405387E+06 0.454178737507E+06 0.466950623685E+06 0.480190220835E+06 0.493910681972E+06
0.508125107985E+06 0.522846494003E+06 0.538087670410E+06 0.553861237561E+06 0.570179494269E+06
0.587054360194E+06 0.604497289924E+06 0.622519181439E+06 0.641130275355E+06 0.660340047439E+06
0.680157091878E+06 0.700588997338E+06 0.721642212950E+06 0.743321906722E+06 0.765631814114E+06
0.788574078761E+06 0.812149082798E+06 0.836355270146E+06 0.861188959872E+06 0.886644152336E+06
0.912712327254E+06 0.939382234581E+06 0.966639679589E+06 0.994467302123E+06 0.102284435215E+07
0.105174646207E+07 0.108114541813E+07 0.111100893213E+07 0.114130041588E+07 0.117197876062E+07
0.120299812376E+07 0.123430772639E+07 0.126585166384E+07 0.129756873373E+07 0.132939228454E+07
0.136125008899E+07 0.139306424649E+07 0.142475111934E+07 0.145622130707E+07 0.148737966451E+07
0.151812536795E+07 0.154835203526E+07 0.157794790482E+07 0.160679607857E+07 0.163477483424E+07
0.166175801167E+07 0.168761547753E+07 0.171221367276E+07 0.173541624593E+07 0.175708477539E+07
0.177707958202E+07 0.179526063336E+07 0.181148853862E+07 0.182562563297E+07 0.183753714752E+07
0.184709246009E+07 0.185416641990E+07 0.185864073708E+07 0.186040542619E+07 0.185936029045E+07
0.185541643121E+07 0.184849776494E+07 0.183854252784E+07 0.182550474593E+07 0.180935564664E+07
0.179008498605E+07 0.176770226475E+07 0.174223780391E+07 0.171374365304E+07 0.168229430067E+07
0.164798715999E+07 0.161094280285E+07 0.157130491778E+07 0.152923997058E+07 0.148493654959E+07
0.143860438229E+07 0.139047301445E+07 0.134079014853E+07 0.128981964305E+07 0.123783918065E+07
0.118513761812E+07 0.113201203849E+07 0.107876453454E+07 0.102569875379E+07 0.973116272756E+06
0.921312836845E+06 0.870574556382E+06 0.821174130499E+06 0.773367181275E+06 0.727388775831E+06
0.683450207230E+06 0.641736096963E+06 0.602401874625E+06 0.565571684627E+06 0.531336764933E+06
0.499754337970E+06 0.470847048189E+06 0.444602973504E+06 0.420976228674E+06 0.399888167498E+06
0.381229177847E+06 0.364861049559E+06 0.350619881052E+06 0.338319476367E+06 0.327755171338E+06
0.318708015759E+06 0.310949228330E+06 0.304244832874E+06 0.298360378161E+06 0.293065639255E+06
0.288139196368E+06 0.283372786846E+06 0.278575328228E+06 0.273576514262E+06 0.268229892553E+06
0.262415341346E+06 0.256040874677E+06 0.249043719892E+06 0.241390629023E+06 0.233077406377E+06
0.224127657538E+06 0.214590789250E+06 0.204539312992E+06 0.194065526386E+06 0.183277664670E+06
0.172295632064E+06 0.161246442950E+06 0.150259528771E+06 0.139462089753E+06 0.128974697416E+06
0.118907324094E+06 0.109355989306E+06 0.100400101126E+06 0.921005632813E+05 0.844986377164E+05
0.776155491188E+05 0.714528193377E+05 0.659933135000E+05 0.612029532432E+05 0.570330163957E+05
0.534229088460E+05 0.503032684872E+05 0.475992451219E+05 0.452337952574E+05 0.431308372862E+05
0.412181290634E+05 0.394297540804E+05 0.377081311784E+05 0.360054934808E+05 0.342848124018E+05
0.325201703405E+05 0.306966095867E+05 0.288095042740E+05 0.268635174898E+05 0.248712177551E+05
0.228514405273E+05 0.208274924090E+05 0.188253085844E+05 0.168716818148E+05 0.149926737224E+05
0.132122764408E+05 0.115513173806E+05 0.100265419892E+05 0.864984080585E+04 0.742774099184E+04
0.636138914847E+04 0.544711550185E+04 0.467731236769E+04 0.404127035444E+04 0.352589904066E+04
0.311644117672E+04 0.279721249480E+04 0.255232662733E+04 0.236635660153E+04 0.222489968456E+04
0.211502441752E+04 0.202558670572E+04 0.194741032184E+04 0.187333717729E+04 0.179816222651E+04
0.171847492771E+04 0.163243294684E+04 0.153949447027E+04 0.144013348533E+04 0.133555899005E+04
0.122745409223E+04 0.111774680955E+04 0.100841895323E+04 0.901356191013E+03 0.798238832990E+03
0.700470790182E+03 0.609142312352E+03 0.525021228796E+03 0.448566625816E+03 0.379958509755E+03
0.319137049903E+03 0.265845755763E+03 0.219674552465E+03 0.180100812931E+03 0.146527947102E+03
0.118321253712E+03 0.948396930198E+02 0.754617491739E+02 0.596039806971E+02 0.467324809422E+02
0.363684915030E+02 0.280897972546E+02 0.215293169298E+02 0.163719271043E+02 0.123502390487E+02
0.923982943612E+01 0.685428128723E+01 0.504028853278E+01 0.367299844940E+01 0.265170374197E+01
0.189594741291E+01 0.134206695079E+01 0.940178031077E+00 0.651579934444E+00 0.446553418149E+00
0.302515153430E+00 0.202489786031E+00 0.133860125507E+00 0.873571136826E-01 0.562534989331E-01
0.357281127278E-01 0.223710127734E-01 0.138033025026E-01 0.838898461567E-02 0.501962441503E-02
0.295577917947E-02 0.171202342300E-02 0.974931303261E-03 0.545560957637E-03 0.299834718324E-03
0.161747744379E-03 0.855939378565E-04 0.444026575210E-04 0.225647840869E-04 0.112250526099E-04
0.546191412295E-05 0.259748321287E-05 0.120629684173E-05 0.546617155311E-06 0.241472253437E-06
0.103902811948E-06 0.435089491570E-07 0.177145355555E-07 0.700619450032E-08 0.268923567525E-08
0.100081379389E-08 0.360768160862E-09 0.125838769409E-09 0.424287125975E-10 0.138133197755E-10
0.433758205498E-11 0.131223430131E-11 0.382010148343E-12 0.106882453632E-12 0.287048798035E-13
0.739015552586E-14
mkinetic energy-density pseudized
0.290534535310E-05 0.309736659500E-05 0.330207898117E-05 0.352032129972E-05 0.375298777632E-05
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-0.170194417606E+02
core charge-density (pseudized)
0.265647041995E-07 0.283204292070E-07 0.301921942897E-07 0.321876688143E-07 0.343150290341E-07
0.365829915907E-07 0.390008492296E-07 0.415785088756E-07 0.443265322263E-07 0.472561790269E-07
0.503794532062E-07 0.537091520614E-07 0.572589186935E-07 0.610432979087E-07 0.650777958142E-07
0.693789433530E-07 0.739643640374E-07 0.788528461598E-07 0.840644197757E-07 0.896204387745E-07
0.955436683754E-07 0.101858378405E-06 0.108590442741E-06 0.115767445326E-06 0.123418793193E-06
0.131575836954E-06 0.140271999259E-06 0.149542911738E-06 0.159426561003E-06 0.169963444290E-06
0.181196735393E-06 0.193172461565E-06 0.205939692107E-06 0.219550739431E-06 0.234061373395E-06
0.249531049822E-06 0.266023154107E-06 0.283605260940E-06 0.302349411177E-06 0.322332407025E-06
0.343636126731E-06 0.366347860064E-06 0.390560665980E-06 0.416373753919E-06 0.443892890303E-06
0.473230831905E-06 0.504507787854E-06 0.537851912177E-06 0.573399828902E-06 0.611297191849E-06
0.651699281438E-06 0.694771640927E-06 0.740690754705E-06 0.789644771419E-06 0.841834274888E-06
0.897473105969E-06 0.956789238742E-06 0.102002571461E-05 0.108744163812E-05 0.115931323862E-05
0.123593500207E-05 0.131762087765E-05 0.140470556412E-05 0.149754588123E-05 0.159652223171E-05
0.170204015990E-05 0.181453201347E-05 0.193445871483E-05 0.206231164972E-05 0.219861468058E-05
0.234392629300E-05 0.249884188401E-05 0.266399620162E-05 0.284006594559E-05 0.302777254009E-05
0.322788508957E-05 0.344122353009E-05 0.366866198875E-05 0.391113236534E-05 0.416962815053E-05
0.444520849652E-05 0.473900255669E-05 0.505221411199E-05 0.538612650320E-05 0.574210788906E-05
0.612161685194E-05 0.652620837401E-05 0.695754020833E-05 0.741737967098E-05 0.790761088213E-05
0.843024248558E-05 0.898741587854E-05 0.958141398521E-05 0.102146706103E-04 0.108897804104E-04
0.116095095249E-04 0.123768069087E-04 0.131948164145E-04 0.140668896730E-04 0.149965998249E-04
0.159877561596E-04 0.170444197220E-04 0.181709199502E-04 0.193718724127E-04 0.206521977177E-04
0.220171416720E-04 0.234722967721E-04 0.250236251148E-04 0.266774828229E-04 0.284406460830E-04
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0.417548322616E-04 0.445144711366E-04 0.474564959551E-04 0.505929603305E-04 0.539367144309E-04
0.575014576126E-04 0.613017945297E-04 0.653532949504E-04 0.696725575242E-04 0.742772777607E-04
0.791863204989E-04 0.844197971626E-04 0.899991481169E-04 0.959472304652E-04 0.102288411642E-03
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0.150172032055E-03 0.160096768404E-03 0.170677387002E-03 0.181957227479E-03 0.193982492627E-03
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0.284786480413E-03 0.303606927248E-03 0.323671020217E-03 0.345060921787E-03 0.367864220219E-03
0.392174287558E-03 0.418090661197E-03 0.445719450559E-03 0.475173770555E-03 0.506574203567E-03
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0.743669828032E-03 0.792808646571E-03 0.845193514804E-03 0.901038746301E-03 0.960572788323E-03
0.102403915175E-02 0.109169740190E-02 0.116382421416E-02 0.124071449866E-02 0.132268259847E-02
0.141006356595E-02 0.150321452246E-02 0.160251610662E-02 0.170837401697E-02 0.182122065491E-02
0.194151687446E-02 0.206975384561E-02 0.220645503843E-02 0.235217833573E-02 0.250751828226E-02
0.267310847918E-02 0.284962413284E-02 0.303778476764E-02 0.323835711307E-02 0.345215817590E-02
0.368005850891E-02 0.392298568826E-02 0.418192801225E-02 0.445793843511E-02 0.475213874982E-02
0.506572403521E-02 0.539996738288E-02 0.575622492077E-02 0.613594115061E-02 0.654065461771E-02
0.697200393226E-02 0.743173416205E-02 0.792170361781E-02 0.844389105288E-02 0.900040330009E-02
0.959348336935E-02 0.102255190307E-01 0.108990519078E-01 0.116167871085E-01 0.123816034185E-01
0.131965640865E-01 0.140649282274E-01 0.149901628734E-01 0.159759556999E-01 0.170262284553E-01
0.181451511232E-01 0.193371568432E-01 0.206069576178E-01 0.219595608303E-01 0.234002865966E-01
0.249347859720E-01 0.265690600303E-01 0.283094798284E-01 0.301628072664E-01 0.321362168439E-01
0.342373183101E-01 0.364741801934E-01 0.388553541873E-01 0.413899003580E-01 0.440874131238E-01
0.469580479405E-01 0.500125486069E-01 0.532622750838E-01 0.567192316926E-01 0.603960955299E-01
0.643062449007E-01 0.684637875339E-01 0.728835882979E-01 0.775812960840E-01 0.825733694659E-01
0.878771006799E-01 0.935106373926E-01 0.994930016424E-01 0.105844105243E+00 0.112584760834E+00
0.119736687640E+00 0.127322510877E+00 0.135365753578E+00 0.143890819473E+00 0.152922965355E+00
0.162488261166E+00 0.172613535841E+00 0.183326306686E+00 0.194654689809E+00 0.206627288874E+00
0.219273059105E+00 0.232621143192E+00 0.246700675402E+00 0.261540549832E+00 0.277169148446E+00
0.293614024104E+00 0.310901533513E+00 0.329056414655E+00 0.348101302962E+00 0.368056180262E+00
0.388937750332E+00 0.410758734836E+00 0.433527083463E+00 0.457245092325E+00 0.481908425141E+00
0.507505032462E+00 0.534013965289E+00 0.561404080983E+00 0.589632641388E+00 0.618643805795E+00
0.648367024812E+00 0.678715345482E+00 0.709583643367E+00 0.740846803782E+00 0.772357882204E+00
0.803946283176E+00 0.835416007919E+00 0.866544033522E+00 0.897078900949E+00 0.926739605336E+00
0.955214899907E+00 0.982163144126E+00 0.100721284702E+01 0.102996407720E+01 0.104999093104E+01
0.106684526824E+01 0.108006193773E+01 0.108916572427E+01 0.109368024329E+01 0.109313899550E+01
0.108709875740E+01 0.107515542468E+01 0.105696233403E+01 0.103225095971E+01 0.100085370401E+01
0.962728269377E+00 0.917982805822E+00 0.866900665483E+00 0.809963164579E+00 0.747868255696E+00
0.681542462310E+00 0.612142847477E+00 0.541045220615E+00 0.469814292528E+00 0.400151157867E+00
0.333813435981E+00 0.272503789931E+00 0.217723558959E+00 0.170590102817E+00 0.131619407132E+00
0.100482401813E+00 0.760198898456E-01 0.569795590293E-01 0.422990543126E-01 0.310900617912E-01
0.226175869084E-01 0.162799906261E-01 0.115901759068E-01 0.815820110462E-02 0.567549763913E-02
0.390078454306E-02 0.264770115841E-02 0.177412079775E-02 0.117306208141E-02 0.765080445262E-03
0.491999246204E-03 0.311826960911E-03 0.194702818594E-03 0.119716255156E-03 0.724541308618E-04
0.431420961064E-04 0.252613510421E-04 0.145380742770E-04 0.821896317955E-05 0.456181840946E-05
0.248431288585E-05 0.132661236197E-05 0.694159800268E-06 0.355670513414E-06 0.178317068159E-06
0.874113874353E-07 0.418636948514E-07 0.195730256193E-07 0.892644104913E-08 0.396771730934E-08
0.171743356695E-08 0.723307895839E-09 0.296134731918E-09 0.117757347864E-09 0.454379493191E-10
0.169969055246E-10 0.615768887289E-11 0.215836884729E-11 0.731211508945E-12 0.239168756792E-12
0.754447530120E-13 0.229255410648E-13 0.670288659003E-14 0.188331914047E-14 0.507873319159E-15
0.131276477334E-15
pseudo wavefunction
0.174942712791E-03 0.180631413340E-03 0.186505096234E-03 0.192569776638E-03 0.198831665314E-03
0.205297174983E-03 0.211972926890E-03 0.218865757588E-03 0.225982725938E-03 0.233331120335E-03
0.240918466176E-03 0.248752533566E-03 0.256841345272E-03 0.265193184944E-03 0.273816605592E-03
0.282720438353E-03 0.291913801525E-03 0.301406109916E-03 0.311207084474E-03 0.321326762253E-03
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ae wavefunction
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0.842193252700E-04
pseudo wavefunction
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0.878664039155E+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
ae wavefunction
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0.542760991191E-02 0.558884788502E-02 0.575482933148E-02 0.592569097563E-02 0.610157330199E-02
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0.130001756386E-01 0.133811522246E-01 0.137730132645E-01 0.141760519879E-01 0.145905683688E-01
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0.265524192010E-01 0.273095344952E-01 0.280869542459E-01 0.288851403015E-01 0.297045594445E-01
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0.123509129187E+00 0.117556529832E+00 0.111156145560E+00 0.104301200365E+00 0.969864226112E-01
0.892082243672E-01 0.809648889167E-01 0.722567658521E-01 0.630864729589E-01 0.534591039294E-01
0.433824407296E-01 0.328671692319E-01 0.219270964888E-01 0.105793677926E-01 -0.115531857227E-02
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0.763149367282E+00 0.833760769675E+00 0.899362018629E+00 0.959494643767E+00 0.101377982243E+01
0.106191963007E+01 0.110369611479E+01 0.113896837183E+01 0.116766839123E+01 0.118979691292E+01
0.120542039488E+01 0.121466940911E+01 0.121773783594E+01 0.121488179643E+01 0.120641746859E+01
0.119271748622E+01 0.117420606050E+01 0.115135316736E+01 0.112466816951E+01 0.109469318748E+01
0.106199649733E+01 0.102716620629E+01 0.990804452068E+00 0.953522374828E+00 0.915936108661E+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
pseudo wavefunction
0.104165177368E-07 0.111049703776E-07 0.118389245044E-07 0.126213874196E-07 0.134555651852E-07
0.143448757597E-07 0.152929630026E-07 0.163037116048E-07 0.173812630058E-07 0.185300323625E-07
0.197547266405E-07 0.210603638997E-07 0.224522938557E-07 0.239362197997E-07 0.255182219669E-07
0.272047824498E-07 0.290028117582E-07 0.309196771336E-07 0.329632327365E-07 0.351418518274E-07
0.374644610756E-07 0.399405771356E-07 0.425803456400E-07 0.453945827707E-07 0.483948195768E-07
0.515933492221E-07 0.550032773549E-07 0.586385758070E-07 0.625141398420E-07 0.666458491869E-07
0.710506330979E-07 0.757465397260E-07 0.807528100674E-07 0.860899568017E-07 0.917798483404E-07
0.978457984301E-07 0.104312661678E-06 0.111206935393E-06 0.118556868153E-06 0.126392575549E-06
0.134746163588E-06 0.143651860235E-06 0.153146155664E-06 0.163267951771E-06 0.174058721569E-06
0.185562679121E-06 0.197826960703E-06 0.210901817936E-06 0.224840823693E-06 0.239701091599E-06
0.255543510057E-06 0.272432991724E-06 0.290438739489E-06 0.309634530021E-06 0.330099016059E-06
0.351916048689E-06 0.375175020906E-06 0.399971233897E-06 0.426406287526E-06 0.454588496624E-06
0.484633334803E-06 0.516663907585E-06 0.550811456823E-06 0.587215898442E-06 0.626026395727E-06
0.667401970504E-06 0.711512154712E-06 0.758537685034E-06 0.808671243446E-06 0.862118246706E-06
0.919097688019E-06 0.979843034336E-06 0.104460318295E-05 0.111364348131E-05 0.118724681427E-05
0.126571476313E-05 0.134936884135E-05 0.143855181191E-05 0.153362909169E-05 0.163499024872E-05
0.174305059843E-05 0.185825290523E-05 0.198106919677E-05 0.211200269789E-05 0.225158989259E-05
0.240040272210E-05 0.255905092833E-05 0.272818455218E-05 0.290849659692E-05 0.310072586764E-05
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ae wavefunction
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0.290572700067E-02
pseudo wavefunction
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0.000000000000E+00
ae wavefunction
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0.000000000000E+00
pseudo wavefunction
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0.530862368118E-12 0.584351563298E-12 0.643230279695E-12 0.708041560415E-12 0.779383165084E-12
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0.169602053630E-04 0.186686467500E-04 0.205491505107E-04 0.226190398602E-04 0.248973811215E-04
0.274051589494E-04 0.301654691395E-04 0.332037307809E-04 0.365479196873E-04 0.402288252340E-04
0.442803329390E-04 0.487397353594E-04 0.536480741279E-04 0.590505162355E-04 0.649967679744E-04
0.715415302899E-04 0.787449996632E-04 0.866734190523E-04 0.953996838633E-04 0.105004008413E-03
0.115574658884E-03 0.127208759350E-03 0.140013178109E-03 0.154105502251E-03 0.169615109174E-03
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0.126738614853E-02 0.139448702216E-02 0.153429096881E-02 0.168806012478E-02 0.185718074308E-02
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0.329082135269E-02 0.361946346258E-02 0.398071480474E-02 0.437777485640E-02 0.481415084429E-02
0.529368629676E-02 0.582059206665E-02 0.639948000830E-02 0.703539950032E-02 0.773387701342E-02
0.850095892942E-02 0.934325782290E-02 0.102680024211E-01 0.112830914597E-01 0.123971516512E-01
0.136195999808E-01 0.149607105350E-01 0.164316860619E-01 0.180447344398E-01 0.198131502173E-01
0.217514013533E-01 0.238752212553E-01 0.262017061713E-01 0.287494179367E-01 0.315384920221E-01
0.345907507537E-01 0.379298215023E-01 0.415812595441E-01 0.455726752014E-01 0.499338647624E-01
0.546969445686E-01 0.598964875439E-01 0.655696613227E-01 0.717563670310E-01 0.784993776794E-01
0.858444750588E-01 0.938405839960E-01 0.102539902840E+00 0.111998029137E+00 0.122274079604E+00
0.133430803801E+00 0.145534691279E+00 0.158656072551E+00 0.172869214916E+00 0.188252415102E+00
0.204888091765E+00 0.222862882128E+00 0.242267748512E+00 0.263198101947E+00 0.285753951571E+00
0.310040089758E+00 0.336166323774E+00 0.364247764769E+00 0.394405183693E+00 0.426765440626E+00
0.461461988260E+00 0.498635440930E+00 0.538434186554E+00 0.581014998741E+00 0.626543578952E+00
0.675194922364E+00 0.727153354912E+00 0.782612032030E+00 0.841771621692E+00 0.904837816787E+00
0.972017237366E+00 0.104351119750E+01 0.111950673293E+01 0.120016422734E+01 0.128560095417E+01
0.137586989076E+01 0.147093328842E+01 0.157080183124E+01 0.167611213381E+01 0.178777525577E+01
0.190684527559E+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 0.000000000000E+00 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
0.511954624019E-08 0.558785887252E-08 0.609606600653E-08 0.664781104275E-08 0.724705234825E-08
0.789809213870E-08 0.860560790471E-08 0.937468661729E-08 0.102108619697E-07 0.111201549356E-07
0.121091179509E-07 0.131848830502E-07 0.143552143263E-07 0.156285651062E-07 0.170141402821E-07
0.185219642676E-07 0.201629551014E-07 0.219490052612E-07 0.238930698078E-07 0.260092625348E-07
0.283129608632E-07 0.308209202829E-07 0.335513992352E-07 0.365242953818E-07 0.397612943341E-07
0.432860319799E-07 0.471242716755E-07 0.513040976773E-07 0.558561263214E-07 0.608137365952E-07
0.662133219074E-07 0.720945650221E-07 0.785007383156E-07 0.854790317123E-07 0.930809108787E-07
0.101362508501E-06 0.110385051725E-06 0.120215329149E-06 0.130926201054E-06 0.142597156922E-06
0.155314924670E-06 0.169174136441E-06 0.184278056251E-06 0.200739375303E-06 0.218681081304E-06
0.238237408753E-06 0.259554877789E-06 0.282793429948E-06 0.308127669916E-06 0.335748223283E-06
0.365863221200E-06 0.398699923901E-06 0.434506496172E-06 0.473553949095E-06 0.516138263737E-06
0.562582713954E-06 0.613240407088E-06 0.668497063119E-06 0.728774054776E-06 0.794531733229E-06
0.866273066336E-06 0.944547618914E-06 0.102995590735E-05 0.112315416386E-05 0.122485954903E-05
0.133585585501E-05 0.145699974554E-05 0.158922758347E-05 0.173356290123E-05 0.189112457464E-05
0.206313576657E-05 0.225093371262E-05 0.245598042831E-05 0.267987442427E-05 0.292436352413E-05
0.319135888874E-05 0.348295035978E-05 0.380142324655E-05 0.414927669089E-05 0.452924375808E-05
0.494431341481E-05 0.539775457044E-05 0.589314237389E-05 0.643438697612E-05 0.702576498741E-05
0.767195387969E-05 0.837806960668E-05 0.914970773988E-05 0.999298844489E-05 0.109146056524E-04
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0.185511825014E-04 0.202694310176E-04 0.221478480010E-04 0.242014175658E-04 0.264465246932E-04
0.289010853343E-04 0.315846884187E-04 0.345187508314E-04 0.377266865073E-04 0.412340908953E-04
0.450689421451E-04 0.492618204841E-04 0.538461473771E-04 0.588584461874E-04 0.643386262034E-04
0.703302920435E-04 0.768810806172E-04 0.840430279896E-04 0.918729686884E-04 0.100432970186E-03
0.109790805503E-03 0.120020467112E-03 0.131202725541E-03 0.143425736365E-03 0.156785699503E-03
0.171387575070E-03 0.187345860283E-03 0.204785432305E-03 0.223842462174E-03 0.244665405379E-03
0.267416074969E-03 0.292270803486E-03 0.319421700415E-03 0.349078012222E-03 0.381467592536E-03
0.416838490399E-03 0.455460665002E-03 0.497627835744E-03 0.543659476936E-03 0.593902966867E-03
0.648735901464E-03 0.708568583144E-03 0.773846695920E-03 0.845054178167E-03 0.922716304856E-03
0.100740299131E-02 0.109973233086E-02 0.120037437885E-02 0.131005519574E-02 0.142956116171E-02
0.155974357546E-02 0.170152354929E-02 0.185589721226E-02 0.202394123262E-02 0.220681866983E-02
0.240578516534E-02 0.262219548003E-02 0.285751038438E-02 0.311330390554E-02 0.339127093279E-02
0.369323518008E-02 0.402115750097E-02 0.437714454698E-02 0.476345775618E-02 0.518252265318E-02
0.563693843578E-02 0.612948781680E-02 0.666314708169E-02 0.724109631406E-02 0.786672973139E-02
0.854366606278E-02 0.927575888849E-02 0.100671068482E-01 0.109220636104E-01 0.118452474807E-01
0.128415505092E-01 0.139161469390E-01 0.150745008210E-01 0.163223725961E-01 0.176658244270E-01
0.191112240365E-01 0.206652467860E-01 0.223348756973E-01 0.241273990928E-01 0.260504054936E-01
0.281117753761E-01 0.303196693468E-01 0.326825122494E-01 0.352089726778E-01 0.379079373343E-01
0.407884796529E-01 0.438598221088E-01 0.471312916520E-01 0.506122677412E-01 0.543121224922E-01
0.582401524939E-01 0.624055018746E-01 0.668170762182E-01 0.714834469432E-01 0.764127457551E-01
0.816125487909E-01 0.870897500906E-01 0.928504240810E-01 0.988996768458E-01 0.105241486087E+00
0.111878529840E+00 0.118812004191E+00 0.126041430438E+00 0.133564452359E+00 0.141376624522E+00
0.149471192810E+00 0.157838868684E+00 0.166467599009E+00 0.175342333637E+00 0.184444793309E+00
0.193753240814E+00 0.203242258740E+00 0.212882537523E+00 0.222640677865E+00 0.232479011958E+00
0.242355448232E+00 0.252223344649E+00 0.262031415761E+00 0.271723678909E+00 0.281239444876E+00
0.290513358087E+00 0.299475490699E+00 0.308051493695E+00 0.316162806175E+00 0.323726921916E+00
0.330657710728E+00 0.336865792714E+00 0.342258967648E+00 0.346742709520E+00 0.350220746247E+00
0.352595752017E+00 0.353770178184E+00 0.353647232183E+00 0.352131985759E+00 0.349132570673E+00
0.344561419491E+00 0.338336528294E+00 0.330382737631E+00 0.320633033412E+00 0.309029862767E+00
0.295526450753E+00 0.280088098767E+00 0.262693445383E+00 0.243335672340E+00 0.222023640085E+00
0.198782937068E+00 0.173656825127E+00 0.146707060263E+00 0.118014564763E+00 0.876799235503E-01
0.558236757672E-01 0.225863724617E-01 -0.118716263468E-01 -0.473706371037E-01 -0.837124363357E-01
-0.120681353483E+00 -0.158045684941E+00 -0.195559449344E+00 -0.232964508948E+00 -0.269993048072E+00
-0.306370265774E+00 -0.341816878247E+00 -0.376050790227E+00 -0.408787519612E+00 -0.439740052518E+00
-0.468620241348E+00 -0.495143581670E+00 -0.519036222130E+00 -0.540041032810E+00 -0.557921327293E+00
-0.572463117452E+00 -0.583477007667E+00 -0.590800137342E+00 -0.594298081847E+00 -0.593866439893E+00
-0.589431855589E+00 -0.580952344523E+00 -0.568416920771E+00 -0.551844602532E+00 -0.531282903297E+00
-0.506805912173E+00 -0.478512050043E+00 -0.446521568744E+00 -0.410973843141E+00 -0.372024492402E+00
-0.329842358598E+00 -0.284606367089E+00 -0.236502295400E+00 -0.185719480404E+00 -0.132447498003E+00
-0.768728480651E-01 -0.191756721083E-01 0.404734749954E-01 0.101916768859E+00 0.165012105254E+00
0.229635793752E+00 0.295684750390E+00 0.363078020648E+00 0.431757680215E+00 0.501689509078E+00
0.572864091780E+00 0.645298930603E+00 0.719041780663E+00 0.794175016173E+00 0.870820659227E+00
0.949145794127E+00 0.102936827640E+01 0.111176280017E+01 0.119666747107E+01 0.128449105851E+01
0.137572112837E+01 0.147093328842E+01 0.157080183124E+01 0.167611213381E+01 0.178777525577E+01
0.190684527559E+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 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00
End of Dataset
PAW_PBE H 15Jun2001
1.00000000000000
parameters from PSCTR are:
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
Error from kinetic energy argument (eV)
NDATA = 100
STEP = 20.000 1.050
5.77 5.50 5.37 5.11 4.99 4.75 4.52 4.40
4.19 3.98 3.88 3.68 3.49 3.31 3.14 2.98
2.83 2.68 2.54 2.35 2.22 2.11 1.94 1.84
1.74 1.61 1.48 1.40 1.29 1.19 1.09 1.01
0.925 0.851 0.782 0.719 0.642 0.590 0.526 0.482
0.430 0.382 0.339 0.301 0.267 0.236 0.209 0.178
0.157 0.133 0.113 0.988E-01 0.832E-01 0.697E-01 0.562E-01 0.467E-01
0.386E-01 0.305E-01 0.239E-01 0.186E-01 0.143E-01 0.109E-01 0.820E-02 0.580E-02
0.425E-02 0.291E-02 0.195E-02 0.130E-02 0.808E-03 0.544E-03 0.368E-03 0.278E-03
0.239E-03 0.227E-03 0.225E-03 0.224E-03 0.218E-03 0.204E-03 0.181E-03 0.156E-03
0.127E-03 0.983E-04 0.735E-04 0.520E-04 0.369E-04 0.274E-04 0.225E-04 0.204E-04
0.201E-04 0.200E-04 0.193E-04 0.178E-04 0.151E-04 0.121E-04 0.914E-05 0.676E-05
0.512E-05 0.437E-05 0.412E-05 0.410E-05
END of PSCTR-controll parameters
local part
170.075338972103
0.24361675E+01 0.24358438E+01 0.24348697E+01 0.24332467E+01 0.24309759E+01
0.24280585E+01 0.24244962E+01 0.24202910E+01 0.24154452E+01 0.24099615E+01
0.24038429E+01 0.23970925E+01 0.23897140E+01 0.23817112E+01 0.23730884E+01
0.23638500E+01 0.23540009E+01 0.23435463E+01 0.23324918E+01 0.23208434E+01
0.23086076E+01 0.22957912E+01 0.22824016E+01 0.22684466E+01 0.22539345E+01
0.22388742E+01 0.22232749E+01 0.22071466E+01 0.21904995E+01 0.21733446E+01
0.21556932E+01 0.21375571E+01 0.21189488E+01 0.20998810E+01 0.20803670E+01
0.20604206E+01 0.20400561E+01 0.20192881E+01 0.19981317E+01 0.19766025E+01
0.19547164E+01 0.19324900E+01 0.19099398E+01 0.18870833E+01 0.18639378E+01
0.18405213E+01 0.18168520E+01 0.17929483E+01 0.17688290E+01 0.17445131E+01
0.17200197E+01 0.16953681E+01 0.16705779E+01 0.16456684E+01 0.16206593E+01
0.15955702E+01 0.15704206E+01 0.15452301E+01 0.15200181E+01 0.14948040E+01
0.14696067E+01 0.14444455E+01 0.14193389E+01 0.13943054E+01 0.13693634E+01
0.13445305E+01 0.13198243E+01 0.12952620E+01 0.12708602E+01 0.12466351E+01
0.12226024E+01 0.11987774E+01 0.11751747E+01 0.11518084E+01 0.11286919E+01
0.11058381E+01 0.10832593E+01 0.10609670E+01 0.10389722E+01 0.10172850E+01
0.99591506E+00 0.97487120E+00 0.95416158E+00 0.93379367E+00 0.91377423E+00
0.89410930E+00 0.87480424E+00 0.85586371E+00 0.83729166E+00 0.81909138E+00
0.80126545E+00 0.78381581E+00 0.76674374E+00 0.75004987E+00 0.73373423E+00
0.71779623E+00 0.70223469E+00 0.68704790E+00 0.67223359E+00 0.65778899E+00
0.64371083E+00 0.62999539E+00 0.61663851E+00 0.60363564E+00 0.59098183E+00
0.57867178E+00 0.56669988E+00 0.55506021E+00 0.54374657E+00 0.53275254E+00
0.52207146E+00 0.51169647E+00 0.50162059E+00 0.49183665E+00 0.48233738E+00
0.47311545E+00 0.46416343E+00 0.45547387E+00 0.44703928E+00 0.43885221E+00
0.43090520E+00 0.42319086E+00 0.41570186E+00 0.40843093E+00 0.40137093E+00
0.39451480E+00 0.38785563E+00 0.38138662E+00 0.37510113E+00 0.36899267E+00
0.36305492E+00 0.35728172E+00 0.35166708E+00 0.34620521E+00 0.34089048E+00
0.33571746E+00 0.33068091E+00 0.32577576E+00 0.32099717E+00 0.31634046E+00
0.31180113E+00 0.30737491E+00 0.30305766E+00 0.29884547E+00 0.29473457E+00
0.29072138E+00 0.28680248E+00 0.28297461E+00 0.27923465E+00 0.27557964E+00
0.27200675E+00 0.26851329E+00 0.26509669E+00 0.26175448E+00 0.25848433E+00
0.25528399E+00 0.25215132E+00 0.24908428E+00 0.24608088E+00 0.24313924E+00
0.24025756E+00 0.23743407E+00 0.23466710E+00 0.23195502E+00 0.22929625E+00
0.22668928E+00 0.22413261E+00 0.22162480E+00 0.21916444E+00 0.21675016E+00
0.21438060E+00 0.21205445E+00 0.20977041E+00 0.20752719E+00 0.20532354E+00
0.20315824E+00 0.20103005E+00 0.19893780E+00 0.19688029E+00 0.19485638E+00
0.19286493E+00 0.19090482E+00 0.18897497E+00 0.18707430E+00 0.18520178E+00
0.18335637E+00 0.18153710E+00 0.17974299E+00 0.17797310E+00 0.17622652E+00
0.17450237E+00 0.17279980E+00 0.17111800E+00 0.16945618E+00 0.16781359E+00
0.16618952E+00 0.16458329E+00 0.16299427E+00 0.16142185E+00 0.15986548E+00
0.15832464E+00 0.15679885E+00 0.15528768E+00 0.15379074E+00 0.15230767E+00
0.15083817E+00 0.14938195E+00 0.14793880E+00 0.14650851E+00 0.14509094E+00
0.14368594E+00 0.14229345E+00 0.14091340E+00 0.13954576E+00 0.13819055E+00
0.13684780E+00 0.13551756E+00 0.13419992E+00 0.13289498E+00 0.13160287E+00
0.13032374E+00 0.12905775E+00 0.12780507E+00 0.12656590E+00 0.12534042E+00
0.12412885E+00 0.12293139E+00 0.12174826E+00 0.12057967E+00 0.11942583E+00
0.11828694E+00 0.11716320E+00 0.11605479E+00 0.11496190E+00 0.11388469E+00
0.11282332E+00 0.11177791E+00 0.11074859E+00 0.10973545E+00 0.10873859E+00
0.10775806E+00 0.10679390E+00 0.10584613E+00 0.10491475E+00 0.10399974E+00
0.10310104E+00 0.10221858E+00 0.10135227E+00 0.10050197E+00 0.99667555E-01
0.98848839E-01 0.98045629E-01 0.97257704E-01 0.96484823E-01 0.95726718E-01
0.94983104E-01 0.94253671E-01 0.93538094E-01 0.92836028E-01 0.92147111E-01
0.91470966E-01 0.90807204E-01 0.90155420E-01 0.89515201E-01 0.88886123E-01
0.88267755E-01 0.87659657E-01 0.87061387E-01 0.86472496E-01 0.85892535E-01
0.85321052E-01 0.84757597E-01 0.84201723E-01 0.83652985E-01 0.83110946E-01
0.82575173E-01 0.82045245E-01 0.81520750E-01 0.81001287E-01 0.80486470E-01
0.79975928E-01 0.79469303E-01 0.78966256E-01 0.78466466E-01 0.77969631E-01
0.77475467E-01 0.76983711E-01 0.76494120E-01 0.76006474E-01 0.75520571E-01
0.75036232E-01 0.74553301E-01 0.74071641E-01 0.73591139E-01 0.73111703E-01
0.72633262E-01 0.72155768E-01 0.71679192E-01 0.71203528E-01 0.70728790E-01
0.70255010E-01 0.69782241E-01 0.69310552E-01 0.68840032E-01 0.68370783E-01
0.67902925E-01 0.67436589E-01 0.66971920E-01 0.66509072E-01 0.66048211E-01
0.65589511E-01 0.65133151E-01 0.64679316E-01 0.64228197E-01 0.63779986E-01
0.63334877E-01 0.62893064E-01 0.62454743E-01 0.62020103E-01 0.61589333E-01
0.61162617E-01 0.60740132E-01 0.60322051E-01 0.59908537E-01 0.59499744E-01
0.59095815E-01 0.58696886E-01 0.58303075E-01 0.57914494E-01 0.57531235E-01
0.57153381E-01 0.56780996E-01 0.56414134E-01 0.56052829E-01 0.55697104E-01
0.55346962E-01 0.55002395E-01 0.54663378E-01 0.54329872E-01 0.54001822E-01
0.53679163E-01 0.53361812E-01 0.53049677E-01 0.52742651E-01 0.52440616E-01
0.52143444E-01 0.51850995E-01 0.51563123E-01 0.51279668E-01 0.51000467E-01
0.50725348E-01 0.50454134E-01 0.50186641E-01 0.49922684E-01 0.49662075E-01
0.49404623E-01 0.49150137E-01 0.48898429E-01 0.48649311E-01 0.48402597E-01
0.48158108E-01 0.47915668E-01 0.47675106E-01 0.47436260E-01 0.47198973E-01
0.46963097E-01 0.46728493E-01 0.46495030E-01 0.46262587E-01 0.46031053E-01
0.45800326E-01 0.45570316E-01 0.45340942E-01 0.45112135E-01 0.44883837E-01
0.44655999E-01 0.44428587E-01 0.44201573E-01 0.43974943E-01 0.43748692E-01
0.43522826E-01 0.43297360E-01 0.43072319E-01 0.42847735E-01 0.42623650E-01
0.42400112E-01 0.42177175E-01 0.41954901E-01 0.41733354E-01 0.41512605E-01
0.41292727E-01 0.41073795E-01 0.40855886E-01 0.40639080E-01 0.40423455E-01
0.40209090E-01 0.39996062E-01 0.39784448E-01 0.39574321E-01 0.39365753E-01
0.39158811E-01 0.38953560E-01 0.38750058E-01 0.38548361E-01 0.38348518E-01
0.38150573E-01 0.37954562E-01 0.37760516E-01 0.37568461E-01 0.37378413E-01
0.37190382E-01 0.37004372E-01 0.36820380E-01 0.36638396E-01 0.36458402E-01
0.36280375E-01 0.36104287E-01 0.35930102E-01 0.35757781E-01 0.35587280E-01
0.35418549E-01 0.35251536E-01 0.35086184E-01 0.34922435E-01 0.34760227E-01
0.34599497E-01 0.34440179E-01 0.34282209E-01 0.34125520E-01 0.33970045E-01
0.33815720E-01 0.33662478E-01 0.33510257E-01 0.33358995E-01 0.33208634E-01
0.33059119E-01 0.32910397E-01 0.32762419E-01 0.32615143E-01 0.32468527E-01
0.32322539E-01 0.32177147E-01 0.32032328E-01 0.31888062E-01 0.31744334E-01
0.31601137E-01 0.31458466E-01 0.31316321E-01 0.31174710E-01 0.31033641E-01
0.30893129E-01 0.30753194E-01 0.30613857E-01 0.30475145E-01 0.30337085E-01
0.30199711E-01 0.30063056E-01 0.29927157E-01 0.29792053E-01 0.29657782E-01
0.29524387E-01 0.29391908E-01 0.29260386E-01 0.29129862E-01 0.29000376E-01
0.28871967E-01 0.28744670E-01 0.28618520E-01 0.28493549E-01 0.28369784E-01
0.28247251E-01 0.28125971E-01 0.28005961E-01 0.27887233E-01 0.27769796E-01
0.27653654E-01 0.27538806E-01 0.27425247E-01 0.27312967E-01 0.27201953E-01
0.27092184E-01 0.26983638E-01 0.26876288E-01 0.26770101E-01 0.26665042E-01
0.26561073E-01 0.26458148E-01 0.26356223E-01 0.26255247E-01 0.26155169E-01
0.26055933E-01 0.25957483E-01 0.25859760E-01 0.25762705E-01 0.25666256E-01
0.25570355E-01 0.25474940E-01 0.25379951E-01 0.25285330E-01 0.25191021E-01
0.25096967E-01 0.25003117E-01 0.24909420E-01 0.24815831E-01 0.24722305E-01
0.24628804E-01 0.24535291E-01 0.24441734E-01 0.24348107E-01 0.24254385E-01
0.24160552E-01 0.24066592E-01 0.23972497E-01 0.23878263E-01 0.23783890E-01
0.23689383E-01 0.23594754E-01 0.23500017E-01 0.23405193E-01 0.23310304E-01
0.23215381E-01 0.23120455E-01 0.23025564E-01 0.22930746E-01 0.22836046E-01
0.22741509E-01 0.22647184E-01 0.22553120E-01 0.22459369E-01 0.22365983E-01
0.22273017E-01 0.22180524E-01 0.22088556E-01 0.21997168E-01 0.21906411E-01
0.21816337E-01 0.21726993E-01 0.21638428E-01 0.21550687E-01 0.21463813E-01
0.21377844E-01 0.21292817E-01 0.21208765E-01 0.21125718E-01 0.21043701E-01
0.20962735E-01 0.20882837E-01 0.20804018E-01 0.20726288E-01 0.20649647E-01
0.20574096E-01 0.20499626E-01 0.20426227E-01 0.20353883E-01 0.20282575E-01
0.20212277E-01 0.20142961E-01 0.20074596E-01 0.20007145E-01 0.19940570E-01
0.19874829E-01 0.19809879E-01 0.19745671E-01 0.19682157E-01 0.19619288E-01
0.19557010E-01 0.19495272E-01 0.19434019E-01 0.19373197E-01 0.19312752E-01
0.19252631E-01 0.19192779E-01 0.19133145E-01 0.19073678E-01 0.19014330E-01
0.18955052E-01 0.18895801E-01 0.18836535E-01 0.18777215E-01 0.18717807E-01
0.18658276E-01 0.18598597E-01 0.18538743E-01 0.18478695E-01 0.18418436E-01
0.18357952E-01 0.18297236E-01 0.18236282E-01 0.18175090E-01 0.18113662E-01
0.18052006E-01 0.17990131E-01 0.17928052E-01 0.17865786E-01 0.17803353E-01
0.17740776E-01 0.17678083E-01 0.17615302E-01 0.17552465E-01 0.17489605E-01
0.17426758E-01 0.17363961E-01 0.17301252E-01 0.17238671E-01 0.17176257E-01
0.17114051E-01 0.17052093E-01 0.16990421E-01 0.16929075E-01 0.16868092E-01
0.16807509E-01 0.16747361E-01 0.16687679E-01 0.16628495E-01 0.16569837E-01
0.16511731E-01 0.16454200E-01 0.16397265E-01 0.16340944E-01 0.16285251E-01
0.16230198E-01 0.16175795E-01 0.16122045E-01 0.16068953E-01 0.16016516E-01
0.15964731E-01 0.15913591E-01 0.15863086E-01 0.15813203E-01 0.15763925E-01
0.15715233E-01 0.15667108E-01 0.15619524E-01 0.15572456E-01 0.15525877E-01
0.15479757E-01 0.15434066E-01 0.15388772E-01 0.15343843E-01 0.15299247E-01
0.15254950E-01 0.15210918E-01 0.15167120E-01 0.15123523E-01 0.15080096E-01
0.15036808E-01 0.14993629E-01 0.14950531E-01 0.14907489E-01 0.14864477E-01
0.14821471E-01 0.14778452E-01 0.14735401E-01 0.14692301E-01 0.14649137E-01
0.14605900E-01 0.14562579E-01 0.14519170E-01 0.14475668E-01 0.14432074E-01
0.14388389E-01 0.14344618E-01 0.14300768E-01 0.14256849E-01 0.14212873E-01
0.14168854E-01 0.14124809E-01 0.14080754E-01 0.14036711E-01 0.13992698E-01
0.13948738E-01 0.13904855E-01 0.13861071E-01 0.13817411E-01 0.13773899E-01
0.13730559E-01 0.13687417E-01 0.13644497E-01 0.13601821E-01 0.13559414E-01
0.13517297E-01 0.13475492E-01 0.13434017E-01 0.13392892E-01 0.13352133E-01
0.13311754E-01 0.13271768E-01 0.13232186E-01 0.13193015E-01 0.13154262E-01
0.13115931E-01 0.13078021E-01 0.13040533E-01 0.13003461E-01 0.12966801E-01
0.12930543E-01 0.12894678E-01 0.12859191E-01 0.12824070E-01 0.12789297E-01
0.12754855E-01 0.12720724E-01 0.12686882E-01 0.12653308E-01 0.12619978E-01
0.12586868E-01 0.12553954E-01 0.12521209E-01 0.12488609E-01 0.12456127E-01
0.12423738E-01 0.12391416E-01 0.12359137E-01 0.12326878E-01 0.12294614E-01
0.12262325E-01 0.12229990E-01 0.12197591E-01 0.12165110E-01 0.12132533E-01
0.12099848E-01 0.12067043E-01 0.12034110E-01 0.12001043E-01 0.11967838E-01
0.11934493E-01 0.11901011E-01 0.11867393E-01 0.11833645E-01 0.11799774E-01
0.11765791E-01 0.11731706E-01 0.11697535E-01 0.11663292E-01 0.11628994E-01
0.11594661E-01 0.11560313E-01 0.11525972E-01 0.11491660E-01 0.11457402E-01
0.11423222E-01 0.11389145E-01 0.11355197E-01 0.11321403E-01 0.11287788E-01
0.11254378E-01 0.11221197E-01 0.11188268E-01 0.11155613E-01 0.11123255E-01
0.11091211E-01 0.11059502E-01 0.11028142E-01 0.10997147E-01 0.10966530E-01
0.10936299E-01 0.10906465E-01 0.10877032E-01 0.10848006E-01 0.10819387E-01
0.10791175E-01 0.10763367E-01 0.10735959E-01 0.10708941E-01 0.10682306E-01
0.10656041E-01 0.10630132E-01 0.10604563E-01 0.10579317E-01 0.10554374E-01
0.10529714E-01 0.10505313E-01 0.10481148E-01 0.10457195E-01 0.10433428E-01
0.10409822E-01 0.10386350E-01 0.10362985E-01 0.10339702E-01 0.10316474E-01
0.10293277E-01 0.10270085E-01 0.10246875E-01 0.10223624E-01 0.10200311E-01
0.10176916E-01 0.10153420E-01 0.10129806E-01 0.10106059E-01 0.10082167E-01
0.10058116E-01 0.10033900E-01 0.10009509E-01 0.99849389E-02 0.99601874E-02
0.99352536E-02 0.99101391E-02 0.98848478E-02 0.98593856E-02 0.98337608E-02
0.98079834E-02 0.97820656E-02 0.97560211E-02 0.97298656E-02 0.97036159E-02
0.96772903E-02 0.96509083E-02 0.96244901E-02 0.95980569E-02 0.95716303E-02
0.95452325E-02 0.95188855E-02 0.94926116E-02 0.94664330E-02 0.94403714E-02
0.94144481E-02 0.93886836E-02 0.93630977E-02 0.93377094E-02 0.93125363E-02
0.92875950E-02 0.92629004E-02 0.92384663E-02 0.92143045E-02 0.91904252E-02
0.91668370E-02 0.91435462E-02 0.91205575E-02 0.90978735E-02 0.90754949E-02
0.90534203E-02 0.90316465E-02 0.90101684E-02 0.89889792E-02 0.89680703E-02
0.89474315E-02 0.89270514E-02 0.89069168E-02 0.88870137E-02 0.88673270E-02
0.88478404E-02 0.88285371E-02 0.88093996E-02 0.87904098E-02 0.87715495E-02
0.87528000E-02 0.87341429E-02 0.87155597E-02 0.86970321E-02 0.86785424E-02
0.86600734E-02 0.86416084E-02 0.86231320E-02 0.86046294E-02 0.85860872E-02
0.85674930E-02 0.85488358E-02 0.85301063E-02 0.85112964E-02 0.84923997E-02
0.84734114E-02 0.84543282E-02 0.84351485E-02 0.84158722E-02 0.83965008E-02
0.83770372E-02 0.83574859E-02 0.83378525E-02 0.83181439E-02 0.82983685E-02
0.82785352E-02 0.82586544E-02 0.82387371E-02 0.82187952E-02 0.81988412E-02
0.81788880E-02 0.81589493E-02 0.81390387E-02 0.81191702E-02 0.80993578E-02
0.80796153E-02 0.80599563E-02 0.80403940E-02 0.80209411E-02 0.80016097E-02
0.79824109E-02 0.79633552E-02 0.79444518E-02 0.79257089E-02 0.79071337E-02
0.78887320E-02 0.78705084E-02 0.78524662E-02 0.78346073E-02 0.78169327E-02
0.77994416E-02 0.77821323E-02 0.77650018E-02 0.77480461E-02 0.77312597E-02
0.77146366E-02 0.76981692E-02 0.76818496E-02 0.76656686E-02 0.76496164E-02
0.76336827E-02 0.76178563E-02 0.76021257E-02 0.75864791E-02 0.75709043E-02
0.75553893E-02 0.75399216E-02 0.75244892E-02 0.75090803E-02 0.74936835E-02
0.74782877E-02 0.74628829E-02 0.74474592E-02 0.74320081E-02 0.74165217E-02
0.74009930E-02 0.73854163E-02 0.73697867E-02 0.73541005E-02 0.73383551E-02
0.73225489E-02 0.73066816E-02 0.72907538E-02 0.72747672E-02 0.72587245E-02
0.72426295E-02 0.72264869E-02 0.72103023E-02 0.71940821E-02 0.71778338E-02
0.71615653E-02 0.71452853E-02 0.71290031E-02 0.71127286E-02 0.70964719E-02
0.70802435E-02 0.70640541E-02 0.70479144E-02 0.70318352E-02 0.70158268E-02
0.69998996E-02 0.69840634E-02 0.69683274E-02 0.69527005E-02 0.69371907E-02
0.69218054E-02 0.69065510E-02 0.68914332E-02 0.68764567E-02 0.68616255E-02
0.68469424E-02 0.68324093E-02 0.68180272E-02 0.68037962E-02 0.67897153E-02
0.67757826E-02 0.67619954E-02 0.67483499E-02 0.67348415E-02 0.67214650E-02
0.67082139E-02 0.66950815E-02 0.66820600E-02 0.66691414E-02 0.66563167E-02
0.66435770E-02 0.66309126E-02 0.66183138E-02 0.66057709E-02 0.65932738E-02
0.65808130E-02 0.65683787E-02 0.65559616E-02 0.65435530E-02 0.65311442E-02
0.65187274E-02 0.65062953E-02 0.64938412E-02 0.64813592E-02 0.64688439E-02
0.64562910E-02 0.64436966E-02 0.64310580E-02 0.64183730E-02 0.64056404E-02
0.63928596E-02 0.63800311E-02 0.63671561E-02 0.63542365E-02 0.63412751E-02
0.63282753E-02 0.63152413E-02 0.63021781E-02 0.62890910E-02 0.62759860E-02
gradient corrections used for XC
5
atomic pseudo charge-density
0.10000000E+01 0.99507271E+00 0.98052707E+00 0.95704568E+00 0.92568373E+00
0.88776197E+00 0.84474519E+00 0.79812454E+00 0.74931839E+00 0.69959966E+00
0.65005177E+00 0.60155049E+00 0.55476631E+00 0.51018082E+00 0.46811135E+00
0.42873902E+00 0.39213662E+00 0.35829427E+00 0.32714173E+00 0.29856681E+00
0.27243019E+00 0.24857680E+00 0.22684441E+00 0.20706984E+00 0.18909339E+00
0.17276170E+00 0.15792970E+00 0.14446162E+00 0.13223147E+00 0.12112317E+00
0.11103030E+00 0.10185573E+00 0.93511122E-01 0.85916370E-01 0.78998981E-01
0.72693483E-01 0.66940835E-01 0.61687850E-01 0.56886663E-01 0.52494223E-01
0.48471824E-01 0.44784673E-01 0.41401501E-01 0.38294197E-01 0.35437485E-01
0.32808629E-01 0.30387170E-01 0.28154684E-01 0.26094570E-01 0.24191860E-01
0.22433043E-01 0.20805918E-01 0.19299454E-01 0.17903669E-01 0.16609522E-01
0.15408814E-01 0.14294104E-01 0.13258632E-01 0.12296247E-01 0.11401351E-01
0.10568838E-01 0.97940489E-02 0.90727275E-02 0.84009799E-02 0.77752401E-02
0.71922383E-02 0.66489732E-02 0.61426860E-02 0.56708380E-02 0.52310902E-02
0.48212851E-02 0.44394298E-02 0.40836812E-02 0.37523329E-02 0.34438028E-02
0.31566226E-02 0.28894274E-02 0.26409474E-02 0.24099994E-02 0.21954799E-02
0.19963586E-02 0.18116719E-02 0.16405184E-02 0.14820533E-02 0.13354843E-02
0.12000676E-02 0.10751045E-02 0.95993760E-03 0.85394820E-03 0.75655353E-03
0.66720422E-03 0.58538210E-03 0.51059815E-03 0.44239061E-03 0.38032331E-03
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-0.59335802E-09 -0.53294258E-09 -0.46913126E-09 -0.40267319E-09 -0.33432629E-09
-0.26485010E-09 -0.19499832E-09 -0.12551082E-09 -0.57105287E-10 0.95305931E-11
0.73746064E-10 0.13493289E-09 0.19253002E-09 0.24602779E-09 0.29497228E-09
0.33896962E-09 0.37768995E-09 0.41087033E-09 0.43831615E-09 0.45990107E-09
0.47556609E-09 0.48531828E-09 0.48922963E-09 0.48743576E-09 0.48013408E-09
0.46758068E-09 0.45008598E-09 0.42800915E-09 0.40175226E-09 0.37175461E-09
34.2040403932785 T
Non local Part
0 2 0.594199078900351
-1.78821932145992 -2.97948220375297 -2.97948220375297
-4.86951231451956
Reciprocal Space Part
0.18925024E+02 0.18753244E+02 0.18241190E+02 0.17398641E+02 0.16241658E+02
0.14792226E+02 0.13077777E+02 0.11130586E+02 0.89870706E+01 0.66869981E+01
0.42726328E+01 0.17878314E+01 -0.72288486E+00 -0.32152612E+01 -0.56462225E+01
-0.79747469E+01 -0.10162679E+02 -0.12175468E+02 -0.13982809E+02 -0.15559178E+02
-0.16884251E+02 -0.17943198E+02 -0.18726842E+02 -0.19231691E+02 -0.19459846E+02
-0.19418769E+02 -0.19120958E+02 -0.18583499E+02 -0.17827533E+02 -0.16877652E+02
-0.15761228E+02 -0.14507703E+02 -0.13147858E+02 -0.11713076E+02 -0.10234617E+02
-0.87429281E+01 -0.72669933E+01 -0.58337520E+01 -0.44675860E+01 -0.31898917E+01
-0.20187428E+01 -0.96864912E+00 -0.50413695E-01 0.72891258E+00 0.13659809E+01
0.18610048E+01 0.22175383E+01 0.24421811E+01 0.25442210E+01 0.25352276E+01
0.24286080E+01 0.22391400E+01 0.19824943E+01 0.16747613E+01 0.13319932E+01
0.96977378E+00 0.60282627E+00 0.24466820E+00 -0.92679993E-01 -0.39892687E+00
-0.66567918E+00 -0.88654687E+00 -0.10571842E+01 -0.11752696E+01 -0.12404272E+01
-0.12540967E+01 -0.12193576E+01 -0.11407144E+01 -0.10238539E+01 -0.87537989E+00
-0.70253781E+00 -0.51293552E+00 -0.31427052E+00 -0.11407096E+00 0.80542405E-01
0.26306687E+00 0.42779621E+00 0.56996294E+00 0.68584203E+00 0.77281476E+00
0.82939296E+00 0.85520488E+00 0.85094532E+00 0.81829337E+00 0.75980224E+00
0.67876615E+00 0.57906982E+00 0.46502638E+00 0.34120952E+00 0.21228587E+00
0.82852854E-01 -0.42712696E-01 -0.16039078E+00 -0.26663557E+00 -0.35847089E+00
-0.43356164E+00 -0.49026014E+00 -0.52762691E+00 -0.54542645E+00 -0.54409949E+00
Real Space Part
-0.40771874E+03 -0.40753896E+03 -0.40699980E+03 -0.40610179E+03 -0.40484584E+03
-0.40323317E+03 -0.40126543E+03 -0.39894456E+03 -0.39627294E+03 -0.39325326E+03
-0.38988862E+03 -0.38618249E+03 -0.38213873E+03 -0.37776160E+03 -0.37305575E+03
-0.36802623E+03 -0.36267853E+03 -0.35701856E+03 -0.35105263E+03 -0.34478754E+03
-0.33823053E+03 -0.33138928E+03 -0.32427199E+03 -0.31688731E+03 -0.30924442E+03
-0.30135300E+03 -0.29322326E+03 -0.28486596E+03 -0.27629239E+03 -0.26751445E+03
-0.25854458E+03 -0.24939585E+03 -0.24008192E+03 -0.23061710E+03 -0.22101631E+03
-0.21129516E+03 -0.20146991E+03 -0.19155749E+03 -0.18157555E+03 -0.17154243E+03
-0.16147720E+03 -0.15139966E+03 -0.14133033E+03 -0.13129052E+03 -0.12130225E+03
-0.11138833E+03 -0.10157234E+03 -0.91878614E+02 -0.82332275E+02 -0.72959210E+02
-0.63786081E+02 -0.54840313E+02 -0.46150094E+02 -0.37744362E+02 -0.29652792E+02
-0.21905789E+02 -0.14534463E+02 -0.75706153E+01 -0.10467120E+01 0.50041396E+01
0.10548223E+02 0.15551203E+02 0.19976833E+02 0.23947352E+02 0.28057103E+02
0.32338822E+02 0.36756611E+02 0.41274501E+02 0.45854087E+02 0.50457194E+02
0.55044366E+02 0.59574678E+02 0.64009290E+02 0.68302968E+02 0.72418209E+02
0.76306628E+02 0.79930545E+02 0.83241124E+02 0.86197352E+02 0.88754146E+02
0.90864763E+02 0.92488430E+02 0.93575677E+02 0.94085369E+02 0.93971950E+02
0.93189061E+02 0.91697272E+02 0.89448671E+02 0.86402820E+02 0.82519024E+02
0.77752053E+02 0.72065975E+02 0.65420062E+02 0.57774350E+02 0.49096829E+02
0.39342887E+02 0.28494130E+02 0.16679271E+02 0.24365950E+01 0.00000000E+00
Reciprocal Space Part
-0.84380410E+01 -0.83422438E+01 -0.80567334E+01 -0.75871107E+01 -0.69425723E+01
-0.61357053E+01 -0.51822091E+01 -0.41005476E+01 -0.29115427E+01 -0.16379187E+01
-0.30380665E+00 0.10657764E+01 0.24454634E+01 0.38100749E+01 0.51351445E+01
0.63974224E+01 0.75753432E+01 0.86494483E+01 0.96027546E+01 0.10421059E+02
0.11093177E+02 0.11611104E+02 0.11970108E+02 0.12168737E+02 0.12208760E+02
0.12095033E+02 0.11835297E+02 0.11439917E+02 0.10921569E+02 0.10294884E+02
0.95760537E+01 0.87824183E+01 0.79320389E+01 0.70432682E+01 0.61343304E+01
0.52229190E+01 0.43258233E+01 0.34585913E+01 0.26352349E+01 0.18679857E+01
0.11671029E+01 0.54073871E+00 -0.51398183E-02 -0.46677084E+00 -0.84256280E+00
-0.11330071E+01 -0.13405429E+01 -0.14693797E+01 -0.15252839E+01 -0.15153369E+01
-0.14476719E+01 -0.13311980E+01 -0.11753186E+01 -0.98965315E+00 -0.78376785E+00
-0.56692421E+00 -0.34784975E+00 -0.13453686E+00 0.65926241E-01 0.24748936E+00
0.40523719E+00 0.53544814E+00 0.63561572E+00 0.70443365E+00 0.74174714E+00
0.74847352E+00 0.72649622E+00 0.67853658E+00 0.60800854E+00 0.51886135E+00
0.41541576E+00 0.30219888E+00 0.18378284E+00 0.64631822E-01 -0.51038094E-01
-0.15938292E+00 -0.25703544E+00 -0.34118841E+00 -0.40965496E+00 -0.46090536E+00
-0.49408034E+00 -0.50898186E+00 -0.50604272E+00 -0.48627714E+00 -0.45121495E+00
-0.40282234E+00 -0.34341239E+00 -0.27554896E+00 -0.20194725E+00 -0.12537458E+00
-0.48554605E-01 0.25922105E-01 0.95678383E-01 0.15861958E+00 0.21298966E+00
0.25741315E+00 0.29092207E+00 0.31296789E+00 0.32341870E+00 0.32254242E+00
Real Space Part
0.25837316E+03 0.25826205E+03 0.25792885E+03 0.25737389E+03 0.25659772E+03
0.25560112E+03 0.25438510E+03 0.25295089E+03 0.25129994E+03 0.24943396E+03
0.24735486E+03 0.24506480E+03 0.24256618E+03 0.23986166E+03 0.23695411E+03
0.23384669E+03 0.23054280E+03 0.22704609E+03 0.22336050E+03 0.21949022E+03
0.21543976E+03 0.21121386E+03 0.20681758E+03 0.20225630E+03 0.19753567E+03
0.19266166E+03 0.18764058E+03 0.18247905E+03 0.17718404E+03 0.17176285E+03
0.16622314E+03 0.16057294E+03 0.15482062E+03 0.14897495E+03 0.14304509E+03
0.13704057E+03 0.13097133E+03 0.12484773E+03 0.11868051E+03 0.11248087E+03
0.10626040E+03 0.10003117E+03 0.93805629E+02 0.87596714E+02 0.81417789E+02
0.75282668E+02 0.69205618E+02 0.63201357E+02 0.57285056E+02 0.51472335E+02
0.45779265E+02 0.40222362E+02 0.34818582E+02 0.29585317E+02 0.24540384E+02
0.19702020E+02 0.15088866E+02 0.10719959E+02 0.66147158E+01 0.27929175E+01
-0.72531069E+00 -0.39194941E+01 -0.67680320E+01 -0.93444442E+01 -0.12005009E+02
-0.14768401E+02 -0.17612181E+02 -0.20513962E+02 -0.23449994E+02 -0.26396758E+02
-0.29330056E+02 -0.32224898E+02 -0.35057623E+02 -0.37800836E+02 -0.40431827E+02
-0.42921481E+02 -0.45247126E+02 -0.47379523E+02 -0.49294153E+02 -0.50964143E+02
-0.52361696E+02 -0.53462620E+02 -0.54237620E+02 -0.54662401E+02 -0.54710098E+02
-0.54353424E+02 -0.53569243E+02 -0.52329443E+02 -0.50610382E+02 -0.48388306E+02
-0.45636819E+02 -0.42335059E+02 -0.38459367E+02 -0.33986566E+02 -0.28898211E+02
-0.23168446E+02 -0.16786908E+02 -0.98299898E+01 -0.14364499E+01 0.00000000E+00
Non local Part
1 1 0.594199078900351
-0.477478817810334
Reciprocal Space Part
0.00000000E+00 0.15279168E+00 0.30752124E+00 0.46604653E+00 0.63006765E+00
0.80105405E+00 0.98017828E+00 0.11682588E+01 0.13657131E+01 0.15725231E+01
0.17882131E+01 0.20118422E+01 0.22420100E+01 0.24768769E+01 0.27141978E+01
0.29513677E+01 0.31854799E+01 0.34133929E+01 0.36318064E+01 0.38373418E+01
0.40266279E+01 0.41963873E+01 0.43435215E+01 0.44651933E+01 0.45589034E+01
0.46225593E+01 0.46545348E+01 0.46537180E+01 0.46195474E+01 0.45520344E+01
0.44517717E+01 0.43199273E+01 0.41582255E+01 0.39689131E+01 0.37547138E+01
0.35187715E+01 0.32645831E+01 0.29959239E+01 0.27167668E+01 0.24311973E+01
0.21433272E+01 0.18572087E+01 0.15767505E+01 0.13056396E+01 0.10472690E+01
0.80467403E+00 0.58047788E+00 0.37684898E+00 0.19546929E+00 0.37515357E-01
-0.96348385E-01 -0.20596384E+00 -0.29166167E+00 -0.35423266E+00 -0.39488898E+00
-0.41521676E+00 -0.41712134E+00 -0.40276697E+00 -0.37451262E+00 -0.33484566E+00
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0.36175780E-02 0.56016277E-01 0.10260074E+00 0.14224207E+00 0.17412178E+00
0.19773248E+00 0.21286995E+00 0.21961732E+00 0.21832218E+00 0.20956746E+00
0.19413743E+00 0.17297989E+00 0.14716579E+00 0.11784774E+00 0.86218533E-01
0.53470926E-01 0.20759875E-01 -0.10831888E-01 -0.40323998E-01 -0.66863680E-01
-0.89745523E-01 -0.10842549E+00 -0.12252907E+00 -0.13185353E+00 -0.13636468E+00
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-0.78631844E-01 -0.59836272E-01 -0.40203856E-01 -0.20431252E-01 -0.11805371E-02
Real Space Part
0.00000000E+00 0.36016470E+01 0.71942522E+01 0.10768800E+02 0.14316325E+02
0.17827942E+02 0.21294866E+02 0.24708440E+02 0.28060163E+02 0.31341709E+02
0.34544954E+02 0.37662004E+02 0.40685209E+02 0.43607194E+02 0.46420881E+02
0.49119503E+02 0.51696633E+02 0.54146202E+02 0.56462517E+02 0.58640278E+02
0.60674600E+02 0.62561027E+02 0.64295548E+02 0.65874613E+02 0.67295142E+02
0.68554544E+02 0.69650724E+02 0.70582093E+02 0.71347581E+02 0.71946638E+02
0.72379246E+02 0.72645920E+02 0.72747716E+02 0.72686227E+02 0.72463589E+02
0.72082479E+02 0.71546110E+02 0.70858231E+02 0.70023121E+02 0.69045580E+02
0.67930924E+02 0.66684975E+02 0.65314048E+02 0.63824939E+02 0.62224913E+02
0.60521687E+02 0.58723413E+02 0.56838660E+02 0.54876394E+02 0.52845959E+02
0.50757054E+02 0.48619706E+02 0.46444251E+02 0.44241304E+02 0.42021734E+02
0.39796636E+02 0.37577302E+02 0.35375190E+02 0.33201894E+02 0.31069116E+02
0.28988627E+02 0.26972250E+02 0.25032102E+02 0.23146954E+02 0.21198081E+02
0.19186272E+02 0.17126556E+02 0.15033706E+02 0.12922679E+02 0.10808038E+02
0.87042218E+01 0.66255492E+01 0.45854845E+01 0.25982885E+01 0.67621131E+00
-0.11668827E+01 -0.29197381E+01 -0.45694937E+01 -0.61053510E+01 -0.75163038E+01
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-0.12818083E+02 -0.13097844E+02 -0.13186511E+02 -0.13079209E+02 -0.12771576E+02
-0.12258995E+02 -0.11539032E+02 -0.10608916E+02 -0.94665225E+01 -0.81115752E+01
-0.65421253E+01 -0.47610403E+01 -0.27960553E+01 -0.41220264E+00 0.00000000E+00
PAW radial sets
363 0.520134355386775
(5E20.12)
augmentation charges (non sperical)
0.136235920566E-01 0.259291988841E-01 0.160051128787E-02 0.259291988841E-01 0.489927346999E-01
0.414104798650E-02 0.160051128787E-02 0.414104798650E-02 -0.308695800982E-02
uccopancies in atom
0.999999998693E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
grid
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0.137111683461E-02 0.141396080274E-02 0.145814353760E-02 0.150370687229E-02 0.155069394712E-02
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aepotential
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core charge-density
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
kinetic energy-density
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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
local pseudopotential core
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pspotential valence only
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core charge-density (pseudized)
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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
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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
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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
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.414785367787E-04 0.427746371994E-04 0.441112375129E-04 0.454896032396E-04 0.469110394440E-04
0.483768919707E-04 0.498885487186E-04 0.514474409548E-04 0.530550446701E-04 0.547128819762E-04
0.564225225471E-04 0.581855851051E-04 0.600037389534E-04 0.618787055569E-04 0.638122601720E-04
0.658062335272E-04 0.678625135570E-04 0.699830471888E-04 0.721698421869E-04 0.744249690528E-04
0.767505629864E-04 0.791488259071E-04 0.816220285387E-04 0.841725125594E-04 0.868026928191E-04
0.895150596257E-04 0.923121811028E-04 0.951967056217E-04 0.981713643084E-04 0.101238973630E-03
0.104402438061E-03 0.107664752833E-03 0.111029006771E-03 0.114498385221E-03 0.118076173058E-03
0.121765757805E-03 0.125570632834E-03 0.129494400680E-03 0.133540776443E-03 0.137713591314E-03
0.142016796198E-03 0.146454465457E-03 0.151030800765E-03 0.155750135088E-03 0.160616936788E-03
0.165635813850E-03 0.170811518247E-03 0.176148950441E-03 0.181653164020E-03 0.187329370483E-03
0.193182944178E-03 0.199219427384E-03 0.205444535565E-03 0.211864162779E-03 0.218484387257E-03
0.225311477159E-03 0.232351896512E-03 0.239612311324E-03 0.247099595901E-03 0.254820839354E-03
0.262783352309E-03 0.270994673833E-03 0.279462578567E-03 0.288195084092E-03 0.297200458517E-03
0.306487228309E-03 0.316064186364E-03 0.325940400336E-03 0.336125221219E-03 0.346628292200E-03
0.357459557795E-03 0.368629273256E-03 0.380148014289E-03 0.392026687062E-03 0.404276538534E-03
0.416909167100E-03 0.429936533579E-03 0.443370972532E-03 0.457225203944E-03 0.471512345266E-03
0.486245923835E-03 0.501439889685E-03 0.517108628749E-03 0.533266976484E-03 0.549930231917E-03
0.567114172129E-03 0.584835067193E-03 0.603109695579E-03 0.621955360039E-03 0.641389903992E-03
0.661431728415E-03 0.682099809267E-03 0.703413715453E-03 0.725393627355E-03 0.748060355938E-03
0.771435362451E-03 0.795540778750E-03 0.820399428249E-03 0.846034847532E-03 0.872471308636E-03
0.899733842030E-03 0.927848260314E-03 0.956841182660E-03 0.986740060012E-03 0.101757320108E-02
0.104936979913E-02 0.108215995964E-02 0.111597472880E-02 0.115084612288E-02 0.118680715859E-02
0.122389188428E-02 0.126213541224E-02 0.130157395188E-02 0.134224484406E-02 0.138418659640E-02
0.142743891978E-02 0.147204276590E-02 0.151804036608E-02 0.156547527119E-02 0.161439239296E-02
0.166483804643E-02 0.171685999380E-02 0.177050748970E-02 0.182583132776E-02 0.188288388872E-02
0.194171919003E-02 0.200239293696E-02 0.206496257533E-02 0.212948734592E-02 0.219602834053E-02
0.226464855980E-02 0.233541297287E-02 0.240838857884E-02 0.248364447025E-02 0.256125189841E-02
0.264128434088E-02 0.272381757101E-02 0.280892972967E-02 0.289670139919E-02 0.298721567961E-02
0.308055826737E-02 0.317681753640E-02 0.327608462172E-02 0.337845350573E-02 0.348402110710E-02
0.359288737254E-02 0.370515537131E-02 0.382093139279E-02 0.394032504703E-02 0.406344936843E-02
0.419042092274E-02 0.432135991728E-02 0.445639031465E-02 0.459563995005E-02 0.473924065212E-02
0.488732836767E-02 0.504004329024E-02 0.519752999266E-02 0.535993756379E-02 0.552741974947E-02
0.570013509785E-02 0.587824710933E-02 0.606192439106E-02 0.625134081632E-02 0.644667568884E-02
0.664811391223E-02 0.685584616468E-02 0.707006907908E-02 0.729098542879E-02 0.751880431907E-02
0.775374138462E-02 0.799601899308E-02 0.824586645497E-02 0.850352024011E-02 0.876922420069E-02
0.904322980136E-02 0.932579635636E-02 0.961719127403E-02 0.991769030887E-02 0.102275778214E-01
0.105471470461E-01 0.108767003676E-01 0.112165496050E-01 0.115670163059E-01 0.119284320486E-01
0.123011387538E-01 0.126854890063E-01 0.130818463860E-01 0.134905858093E-01 0.139120938812E-01
0.143467692580E-01 0.147950230206E-01 0.152572790602E-01 0.157339744748E-01 0.162255599782E-01
0.167325003215E-01 0.172552747271E-01 0.177943773362E-01 0.183503176692E-01 0.189236211007E-01
0.195148293481E-01 0.201245009754E-01 0.207532119118E-01 0.214015559855E-01 0.220701454738E-01
0.227596116692E-01 0.234706054626E-01 0.242037979426E-01 0.249598810139E-01 0.257395680323E-01
0.265435944586E-01 0.273727185319E-01 0.282277219614E-01 0.291094106381E-01 0.300186153670E-01
0.309561926200E-01 0.319230253087E-01 0.329200235802E-01 0.339481256339E-01 0.350082985601E-01
0.361015392022E-01 0.372288750413E-01 0.383913651041E-01 0.395901008945E-01 0.408262073491E-01
0.421008438169E-01 0.434152050633E-01 0.447705222981E-01 0.461680642294E-01 0.476091381406E-01
0.490950909928E-01 0.506273105521E-01 0.522072265401E-01 0.538363118098E-01 0.555160835441E-01
0.572481044777E-01 0.590339841421E-01 0.608753801312E-01 0.627739993889E-01 0.647315995152E-01
0.667499900910E-01 0.688310340195E-01 0.709766488824E-01 0.731888083088E-01 0.754695433540E-01
0.778209438860E-01 0.802451599766E-01 0.827444032925E-01 0.853209484837E-01 0.879771345639E-01
0.907153662777E-01 0.935381154496E-01 0.964479223078E-01 0.994473967758E-01 0.102539219724E+00
0.105726144173E+00 0.109010996438E+00 0.112396677203E+00 0.115886162516E+00 0.119482504687E+00
0.123188833080E+00 0.127008354774E+00 0.130944355091E+00 0.135000197951E+00 0.139179326050E+00
0.143485260827E+00 0.147921602201E+00 0.152492028045E+00 0.157200293368E+00 0.162050229166E+00
0.167045740922E+00 0.172190806688E+00 0.177489474731E+00 0.182945860675E+00 0.188564144105E+00
0.194348564557E+00 0.200303416853E+00 0.206433045696E+00 0.212741839465E+00 0.219234223136E+00
0.225914650223E+00 0.232787593684E+00 0.239857535657E+00 0.247128955958E+00 0.254606319203E+00
0.262294060450E+00 0.270196569233E+00 0.278318171849E+00 0.286663111765E+00 0.295235527991E+00
0.304039431264E+00 0.313078677880E+00 0.322356941004E+00 0.331877679291E+00 0.341644102622E+00
0.351659134795E+00 0.361925372969E+00 0.372445043698E+00 0.383219955360E+00 0.394251446830E+00
0.405540332228E+00 0.417086841608E+00 0.428890557474E+00 0.440950347037E+00 0.453264290164E+00
0.465829603023E+00 0.478642557491E+00 0.491698396446E+00 0.504991245181E+00 0.518514019247E+00
0.532258329181E+00 0.546214382699E+00 0.560370885106E+00 0.574714938854E+00 0.589231943403E+00
0.603905496772E+00 0.618717300433E+00 0.633647069500E+00 0.648672450501E+00 0.663768949338E+00
0.678909872439E+00 0.694066284487E+00 0.709206986479E+00 0.724298518283E+00 0.739305190214E+00
0.754189148450E+00 0.768910479380E+00 0.783427358095E+00 0.797696246219E+00 0.811672144064E+00
0.825308901556E+00 0.838559591593E+00 0.851376948150E+00 0.863713869646E+00 0.875523985597E+00
0.886762281306E+00 0.897385771145E+00 0.907354205780E+00 0.916630792245E+00 0.925182898117E+00
0.932982701978E+00 0.940007741963E+00 0.946241302505E+00 0.951672566592E+00 0.956296447395E+00
0.960112999468E+00 0.963126296910E+00 0.965342654966E+00 0.966768064320E+00 0.967404705877E+00
0.967246420825E+00 0.966273029454E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
ae wavefunction
0.581013143449E-04 0.599167371659E-04 0.617888830471E-04 0.637195242216E-04 0.657104882907E-04
0.677636599495E-04 0.698809827764E-04 0.720644610598E-04 0.743161617065E-04 0.766382161862E-04
0.790328225642E-04 0.815022475620E-04 0.840488287137E-04 0.866749765768E-04 0.893831770074E-04
0.921759935143E-04 0.950560696908E-04 0.980261317024E-04 0.101088990872E-03 0.104247546347E-03
0.107504787832E-03 0.110863798413E-03 0.114327757490E-03 0.117899943761E-03 0.121583738344E-03
0.125382627964E-03 0.129300208258E-03 0.133340187159E-03 0.137506388430E-03 0.141802755229E-03
0.146233353933E-03 0.150802377851E-03 0.155514151317E-03 0.160373133683E-03 0.165383923581E-03
0.170551263291E-03 0.175880043150E-03 0.181375306262E-03 0.187042253193E-03 0.192886246927E-03
0.198912817940E-03 0.205127669385E-03 0.211536682530E-03 0.218145922283E-03 0.224961642924E-03
0.231990294059E-03 0.239238526646E-03 0.246713199325E-03 0.254421384879E-03 0.262370376936E-03
0.270567696823E-03 0.279021100692E-03 0.287738586859E-03 0.296728403326E-03 0.305999055594E-03
0.315559314673E-03 0.325418225387E-03 0.335585114891E-03 0.346069601487E-03 0.356881603708E-03
0.368031349657E-03 0.379529386682E-03 0.391386591315E-03 0.403614179537E-03 0.416223717368E-03
0.429227131760E-03 0.442636721876E-03 0.456465170605E-03 0.470725556669E-03 0.485431366819E-03
0.500596508616E-03 0.516235323526E-03 0.532362600390E-03 0.548993589469E-03 0.566144016696E-03
0.583830098569E-03 0.602068557377E-03 0.620876636957E-03 0.640272118991E-03 0.660273339634E-03
0.680899206869E-03 0.702169218257E-03 0.724103479274E-03 0.746722722256E-03 0.770048325886E-03
0.794102335271E-03 0.818907482703E-03 0.844487209013E-03 0.870865685584E-03 0.898067837081E-03
0.926119364831E-03 0.955046771002E-03 0.984877383438E-03 0.101563938133E-02 0.104736182165E-02
0.108007466639E-02 0.111380881070E-02 0.114859611181E-02 0.118446941889E-02 0.122146260383E-02
0.125961059297E-02 0.129894939981E-02 0.133951615865E-02 0.138134915941E-02 0.142448788339E-02
0.146897304021E-02 0.151484660577E-02 0.156215186156E-02 0.161093343507E-02 0.166123734132E-02
0.171311102592E-02 0.176660340918E-02 0.182176493184E-02 0.187864760193E-02 0.193730504326E-02
0.199779254529E-02 0.206016711458E-02 0.212448752770E-02 0.219081438592E-02 0.225921017140E-02
0.232973930523E-02 0.240246820706E-02 0.247746535673E-02 0.255480135765E-02 0.263454900211E-02
0.271678333861E-02 0.280158174119E-02 0.288902398086E-02 0.297919229917E-02 0.307217148403E-02
0.316804894779E-02 0.326691480767E-02 0.336886196859E-02 0.347398620851E-02 0.358238626627E-02
0.369416393215E-02 0.380942414102E-02 0.392827506835E-02 0.405082822902E-02 0.417719857913E-02
0.430750462074E-02 0.444186850982E-02 0.458041616720E-02 0.472327739308E-02 0.487058598463E-02
0.502247985724E-02 0.517910116915E-02 0.534059644991E-02 0.550711673245E-02 0.567881768901E-02
0.585585977118E-02 0.603840835367E-02 0.622663388261E-02 0.642071202781E-02 0.662082383960E-02
0.682715591007E-02 0.703990053892E-02 0.725925590407E-02 0.748542623707E-02 0.771862200347E-02
0.795906008839E-02 0.820696398706E-02 0.846256400093E-02 0.872609743914E-02 0.899780882560E-02
0.927795011168E-02 0.956678089500E-02 0.986456864395E-02 0.101715889285E-01 0.104881256572E-01
0.108144713206E-01 0.111509272409E-01 0.114978038291E-01 0.118554208479E-01 0.122241076822E-01
0.126042036164E-01 0.129960581193E-01 0.134000311356E-01 0.138164933858E-01 0.142458266728E-01
0.146884241969E-01 0.151446908786E-01 0.156150436887E-01 0.160999119876E-01 0.165997378717E-01
0.171149765292E-01 0.176460966034E-01 0.181935805649E-01 0.187579250929E-01 0.193396414644E-01
0.199392559524E-01 0.205573102336E-01 0.211943618041E-01 0.218509844046E-01 0.225277684540E-01
0.232253214936E-01 0.239442686372E-01 0.246852530338E-01 0.254489363364E-01 0.262359991824E-01
0.270471416785E-01 0.278830838993E-01 0.287445663912E-01 0.296323506855E-01 0.305472198214E-01
0.314899788745E-01 0.324614554933E-01 0.334625004450E-01 0.344939881698E-01 0.355568173317E-01
0.366519113986E-01 0.377802191940E-01 0.389427154917E-01 0.401404015838E-01 0.413743058773E-01
0.426454844691E-01 0.439550217526E-01 0.453040309991E-01 0.466936549603E-01 0.481250664644E-01
0.495994689941E-01 0.511180972926E-01 0.526822179489E-01 0.542931299699E-01 0.559521653734E-01
0.576606897241E-01 0.594201027368E-01 0.612318387654E-01 0.630973673905E-01 0.650181938885E-01
0.669958597653E-01 0.690319431776E-01 0.711280594635E-01 0.732858614799E-01 0.755070400653E-01
0.777933243748E-01 0.801464821699E-01 0.825683201490E-01 0.850606842124E-01 0.876254595424E-01
0.902645708336E-01 0.929799823656E-01 0.957736979628E-01 0.986477609665E-01 0.101604254134E+00
0.104645299328E+00 0.107773057354E+00 0.110989727457E+00 0.114297546877E+00 0.117698790200E+00
0.121195768643E+00 0.124790829246E+00 0.128486353803E+00 0.132284757798E+00 0.136188489067E+00
0.140200026383E+00 0.144321877735E+00 0.148556578675E+00 0.152906690045E+00 0.157374796055E+00
0.161963501408E+00 0.166675429109E+00 0.171513216966E+00 0.176479514850E+00 0.181576980773E+00
0.186808277349E+00 0.192176067521E+00 0.197683010140E+00 0.203331755211E+00 0.209124938444E+00
0.215065176077E+00 0.221155058470E+00 0.227397144013E+00 0.233793951962E+00 0.240347955506E+00
0.247061573443E+00 0.253937162213E+00 0.260977006986E+00 0.268183312042E+00 0.275558191029E+00
0.283103656298E+00 0.290821607553E+00 0.298713820386E+00 0.306781933498E+00 0.315027435637E+00
0.323451651936E+00 0.332055729185E+00 0.340840620821E+00 0.349807070743E+00 0.358955596902E+00
0.368286473661E+00 0.377799713787E+00 0.387495049476E+00 0.397371912762E+00 0.407429415080E+00
0.417666326327E+00 0.428081052860E+00 0.438671615195E+00 0.449435624879E+00 0.460370260569E+00
0.471472243884E+00 0.482737814816E+00 0.494162705515E+00 0.505742115924E+00 0.517470686530E+00
0.529342473001E+00 0.541350918903E+00 0.553488830424E+00 0.565748349051E+00 0.578120925768E+00
0.590597296001E+00 0.603167452957E+00 0.615820624933E+00 0.628545250357E+00 0.641328956406E+00
0.654158536652E+00 0.667019933024E+00 0.679898216491E+00 0.692777572575E+00 0.705641287323E+00
0.718471736808E+00 0.731250379454E+00 0.743957750865E+00 0.756573463830E+00 0.769076210373E+00
0.781443768947E+00 0.793653016795E+00 0.805679945611E+00 0.817499683877E+00 0.829086524254E+00
0.840413957026E+00 0.851454708954E+00 0.862180790299E+00 0.872563546945E+00 0.882573721409E+00
0.892181519094E+00 0.901356683888E+00 0.910068580871E+00 0.918286286730E+00 0.925978688500E+00
0.933114590020E+00 0.939662826945E+00 0.945592389127E+00 0.950872551925E+00 0.955473014163E+00
0.959364044237E+00 0.962516633930E+00 0.964902658425E+00 0.966495042899E+00 0.967267935838E+00
0.967196886985E+00 0.966259031101E+00 0.964433274187E+00 0.961700484870E+00 0.958043687182E+00
0.953448253882E+00 0.947902101021E+00 0.941395881254E+00 0.933923173003E+00 0.925480666844E+00
0.916068344042E+00 0.905689647106E+00 0.894351638945E+00
pseudo wavefunction
0.751002279840E-04 0.774469220727E-04 0.798669444758E-04 0.823625865196E-04 0.849362111285E-04
0.875902550623E-04 0.903272312236E-04 0.931497310368E-04 0.960604269020E-04 0.990620747247E-04
0.102157516526E-03 0.105349683133E-03 0.108641596953E-03 0.112036374837E-03 0.115537231030E-03
0.119147480213E-03 0.122870540642E-03 0.126709937387E-03 0.130669305667E-03 0.134752394291E-03
0.138963069210E-03 0.143305317176E-03 0.147783249518E-03 0.152401106033E-03 0.157163258999E-03
0.162074217320E-03 0.167138630791E-03 0.172361294501E-03 0.177747153372E-03 0.183301306845E-03
0.189029013705E-03 0.194935697061E-03 0.201026949478E-03 0.207308538278E-03 0.213786410996E-03
0.220466701012E-03 0.227355733361E-03 0.234460030715E-03 0.241786319568E-03 0.249341536597E-03
0.257132835234E-03 0.265167592437E-03 0.273453415676E-03 0.281998150135E-03 0.290809886141E-03
0.299896966822E-03 0.309267996009E-03 0.318931846380E-03 0.328897667862E-03 0.339174896296E-03
0.349773262367E-03 0.360702800820E-03 0.371973859962E-03 0.383597111455E-03 0.395583560427E-03
0.407944555887E-03 0.420691801471E-03 0.433837366526E-03 0.447393697535E-03 0.461373629900E-03
0.475790400100E-03 0.490657658218E-03 0.505989480868E-03 0.521800384524E-03 0.538105339260E-03
0.554919782928E-03 0.572259635776E-03 0.590141315516E-03 0.608581752872E-03 0.627598407611E-03
0.647209285072E-03 0.667432953216E-03 0.688288560204E-03 0.709795852528E-03 0.731975193707E-03
0.754847583568E-03 0.778434678127E-03 0.802758810097E-03 0.827843010027E-03 0.853711028113E-03
0.880387356683E-03 0.907897253384E-03 0.936266765101E-03 0.965522752614E-03 0.995692916031E-03
0.102680582102E-02 0.105889092584E-02 0.109197860925E-02 0.112610019927E-02 0.116128800282E-02
0.119757533634E-02 0.123499655731E-02 0.127358709678E-02 0.131338349295E-02 0.135442342572E-02
0.139674575237E-02 0.144039054439E-02 0.148539912538E-02 0.153181411017E-02 0.157967944521E-02
0.162904045013E-02 0.167994386068E-02 0.173243787297E-02 0.178657218908E-02 0.184239806415E-02
0.189996835488E-02 0.195933756958E-02 0.202056191980E-02 0.208369937350E-02 0.214880970997E-02
0.221595457643E-02 0.228519754635E-02 0.235660417968E-02 0.243024208490E-02 0.250618098303E-02
0.258449277364E-02 0.266525160291E-02 0.274853393383E-02 0.283441861857E-02 0.292298697317E-02
0.301432285448E-02 0.310851273955E-02 0.320564580753E-02 0.330581402403E-02 0.340911222824E-02
0.351563822268E-02 0.362549286577E-02 0.373878016732E-02 0.385560738699E-02 0.397608513580E-02
0.410032748085E-02 0.422845205327E-02 0.436058015957E-02 0.449683689648E-02 0.463735126931E-02
0.478225631408E-02 0.493168922342E-02 0.508579147641E-02 0.524470897250E-02 0.540859216955E-02
0.557759622622E-02 0.575188114883E-02 0.593161194273E-02 0.611695876847E-02 0.630809710279E-02
0.650520790464E-02 0.670847778642E-02 0.691809919048E-02 0.713427057126E-02 0.735719658295E-02
0.758708827309E-02 0.782416328225E-02 0.806864604981E-02 0.832076802627E-02 0.858076789211E-02
0.884889178350E-02 0.912539352502E-02 0.941053486964E-02 0.970458574621E-02 0.100078245146E-01
0.103205382286E-01 0.106430229078E-01 0.109755838165E-01 0.113185357528E-01 0.116722033456E-01
0.120369213616E-01 0.124130350211E-01 0.128009003242E-01 0.132008843868E-01 0.136133657874E-01
0.140387349240E-01 0.144773943829E-01 0.149297593181E-01 0.153962578431E-01 0.158773314347E-01
0.163734353489E-01 0.168850390499E-01 0.174126266528E-01 0.179566973792E-01 0.185177660276E-01
0.190963634574E-01 0.196930370889E-01 0.203083514178E-01 0.209428885461E-01 0.215972487287E-01
0.222720509377E-01 0.229679334428E-01 0.236855544106E-01 0.244255925217E-01 0.251887476061E-01
0.259757412995E-01 0.267873177176E-01 0.276242441526E-01 0.284873117896E-01 0.293773364458E-01
0.302951593306E-01 0.312416478303E-01 0.322176963148E-01 0.332242269695E-01 0.342621906517E-01
0.353325677728E-01 0.364363692060E-01 0.375746372220E-01 0.387484464515E-01 0.399589048760E-01
0.412071548482E-01 0.424943741416E-01 0.438217770308E-01 0.451906154027E-01 0.466021799005E-01
0.480578010988E-01 0.495588507139E-01 0.511067428465E-01 0.527029352602E-01 0.543489306952E-01
0.560462782185E-01 0.577965746098E-01 0.596014657865E-01 0.614626482651E-01 0.633818706629E-01
0.653609352370E-01 0.674016994648E-01 0.695060776627E-01 0.716760426471E-01 0.739136274343E-01
0.762209269825E-01 0.786000999743E-01 0.810533706401E-01 0.835830306224E-01 0.861914408808E-01
0.888810336368E-01 0.916543143582E-01 0.945138637823E-01 0.974623399766E-01 0.100502480436E+00
0.103637104214E+00 0.106869114090E+00 0.110201498761E+00 0.113637335069E+00 0.117179790247E+00
0.120832124194E+00 0.124597691759E+00 0.128479945046E+00 0.132482435721E+00 0.136608817329E+00
0.140862847598E+00 0.145248390737E+00 0.149769419713E+00 0.154430018495E+00 0.159234384268E+00
0.164186829582E+00 0.169291784445E+00 0.174553798341E+00 0.179977542142E+00 0.185567809913E+00
0.191329520589E+00 0.197267719491E+00 0.203387579665E+00 0.209694403017E+00 0.216193621216E+00
0.222890796323E+00 0.229791621126E+00 0.236901919126E+00 0.244227644144E+00 0.251774879488E+00
0.259549836648E+00 0.267558853436E+00 0.275808391535E+00 0.284305033365E+00 0.293055478216E+00
0.302066537544E+00 0.311345129353E+00 0.320898271570E+00 0.330733074297E+00 0.340856730834E+00
0.351276507342E+00 0.361999731024E+00 0.373033776658E+00 0.384386051345E+00 0.396063977286E+00
0.408074972409E+00 0.420426428650E+00 0.433125687674E+00 0.446180013796E+00 0.459596563876E+00
0.473382353906E+00 0.487544222024E+00 0.502088787645E+00 0.517022406403E+00 0.532351120562E+00
0.548080604554E+00 0.564216105259E+00 0.580762376663E+00 0.597723608473E+00 0.615103348293E+00
0.632904416927E+00 0.651128816381E+00 0.669777630136E+00 0.688850915254E+00 0.708347585907E+00
0.728265287917E+00 0.748600263931E+00 0.769347208906E+00 0.790499115597E+00 0.812047109854E+00
0.833980275581E+00 0.856285469339E+00 0.878947124699E+00 0.901947046622E+00 0.925264196314E+00
0.948874467257E+00 0.972750453348E+00 0.996861210430E+00 0.102117201281E+01 0.104564410679E+01
0.107023446371E+01 0.109489553541E+01 0.111957501580E+01 0.114421561257E+01 0.116875483398E+01
0.119312479622E+01 0.121725205764E+01 0.124105748696E+01 0.126445617314E+01 0.128735738551E+01
0.130966459320E+01 0.133127555356E+01 0.135208247936E+01 0.137197229487E+01 0.139082699014E+01
0.140852408242E+01 0.142493719179E+01 0.143993673606E+01 0.145339074673E+01 0.146516580336E+01
0.147512807827E+01 0.148314447612E+01 0.148908384397E+01 0.149281821698E+01 0.149422405190E+01
0.149318338614E+01 0.148958484370E+01 0.148332439172E+01 0.147430573249E+01 0.146244019801E+01
0.144764599698E+01 0.142984665161E+01 0.140896845461E+01 0.138493678002E+01 0.135767109845E+01
0.132707858311E+01 0.129304625414E+01 0.125543191107E+01 0.121408357465E+01 0.116888602410E+01
0.111973616312E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
ae wavefunction
0.106329947500E-03 0.109652313188E-03 0.113078486510E-03 0.116611710791E-03 0.120255330686E-03
0.124012795332E-03 0.127887661631E-03 0.131883597587E-03 0.136004385802E-03 0.140253927030E-03
0.144636243903E-03 0.149155484700E-03 0.153815927290E-03 0.158621983181E-03 0.163578201685E-03
0.168689274223E-03 0.173960038778E-03 0.179395484445E-03 0.185000756165E-03 0.190781159604E-03
0.196742166158E-03 0.202889418110E-03 0.209228734014E-03 0.215766114143E-03 0.222507746208E-03
0.229460011185E-03 0.236629489376E-03 0.244022966583E-03 0.251647440593E-03 0.259510127694E-03
0.267618469674E-03 0.275980140614E-03 0.284603054385E-03 0.293495371948E-03 0.302665509160E-03
0.312122144766E-03 0.321874228460E-03 0.331930989520E-03 0.342301945386E-03 0.352996910739E-03
0.364026006781E-03 0.375399670728E-03 0.387128665760E-03 0.399224091134E-03 0.411697392668E-03
0.424560373645E-03 0.437825205839E-03 0.451504441095E-03 0.465611023160E-03 0.480158299943E-03
0.495160036056E-03 0.510630425867E-03 0.526584106915E-03 0.543036173691E-03 0.560002191923E-03
0.577498213244E-03 0.595540790388E-03 0.614146992779E-03 0.633334422655E-03 0.653121231710E-03
0.673526138165E-03 0.694568444495E-03 0.716268055597E-03 0.738645497594E-03 0.761721937202E-03
0.785519201673E-03 0.810059799435E-03 0.835366941162E-03 0.861464561933E-03 0.888377343555E-03
0.916130737944E-03 0.944750991103E-03 0.974265167758E-03 0.100470117708E-02 0.103608779874E-02
0.106845471019E-02 0.110183251453E-02 0.113625276931E-02 0.117174801640E-02 0.120835181238E-02
0.124609876033E-02 0.128502454229E-02 0.132516595285E-02 0.136656093379E-02 0.140924860975E-02
0.145326932500E-02 0.149866468137E-02 0.154547757740E-02 0.159375224860E-02 0.164353430903E-02
0.169487079409E-02 0.174781020479E-02 0.180240255321E-02 0.185869940942E-02 0.191675394991E-02
0.197662100745E-02 0.203835712251E-02 0.210202059627E-02 0.216767154524E-02 0.223537195755E-02
0.230518575110E-02 0.237717883329E-02 0.245141916276E-02 0.252797681294E-02 0.260692403765E-02
0.268833533852E-02 0.277228753467E-02 0.285885983447E-02 0.294813390958E-02 0.304019397094E-02
0.313512684756E-02 0.323302206731E-02 0.333397194044E-02 0.343807164552E-02 0.354541931811E-02
0.365611614200E-02 0.377026644333E-02 0.388797778758E-02 0.400936107948E-02 0.413453066590E-02
0.426360444206E-02 0.439670396072E-02 0.453395454487E-02 0.467548540375E-02 0.482142975239E-02
0.497192493481E-02 0.512711255086E-02 0.528713858700E-02 0.545215355089E-02 0.562231261015E-02
0.579777573527E-02 0.597870784672E-02 0.616527896665E-02 0.635766437489E-02 0.655604476990E-02
0.676060643429E-02 0.697154140542E-02 0.718904765102E-02 0.741332925006E-02 0.764459657897E-02
0.788306650339E-02 0.812896257563E-02 0.838251523781E-02 0.864396203124E-02 0.891354781178E-02
0.919152497151E-02 0.947815366701E-02 0.977370205421E-02 0.100784465302E-01 0.103926719819E-01
0.107166720421E-01 0.110507493531E-01 0.113952158372E-01 0.117503929761E-01 0.121166120974E-01
0.124942146696E-01 0.128835526058E-01 0.132849885758E-01 0.136988963267E-01 0.141256610131E-01
0.145656795368E-01 0.150193608951E-01 0.154871265395E-01 0.159694107445E-01 0.164666609863E-01
0.169793383318E-01 0.175079178389E-01 0.180528889670E-01 0.186147559995E-01 0.191940384769E-01
0.197912716418E-01 0.204070068966E-01 0.210418122722E-01 0.216962729098E-01 0.223709915551E-01
0.230665890657E-01 0.237837049314E-01 0.245229978077E-01 0.252851460634E-01 0.260708483418E-01
0.268808241360E-01 0.277158143787E-01 0.285765820459E-01 0.294639127764E-01 0.303786155052E-01
0.313215231129E-01 0.322934930901E-01 0.332954082164E-01 0.343281772570E-01 0.353927356733E-01
0.364900463502E-01 0.376211003396E-01 0.387869176192E-01 0.399885478684E-01 0.412270712593E-01
0.425035992665E-01 0.438192754875E-01 0.451752764868E-01 0.465728126490E-01 0.480131290551E-01
0.494975063637E-01 0.510272617206E-01 0.526037496734E-01 0.542283631063E-01 0.559025341896E-01
0.576277353405E-01 0.594054801961E-01 0.612373246050E-01 0.631248676312E-01 0.650697525521E-01
0.670736679094E-01 0.691383485053E-01 0.712655764789E-01 0.734571823289E-01 0.757150459909E-01
0.780410978707E-01 0.804373199360E-01 0.829057467582E-01 0.854484665921E-01 0.880676224407E-01
0.907654130862E-01 0.935440941668E-01 0.964059792156E-01 0.993534406698E-01 0.102388910916E+00
0.105514883229E+00 0.108733912823E+00 0.112048617698E+00 0.115461679656E+00 0.118975845096E+00
0.122593925921E+00 0.126318800236E+00 0.130153413230E+00 0.134100777712E+00 0.138163974850E+00
0.142346154683E+00 0.146650536527E+00 0.151080409452E+00 0.155639132627E+00 0.160330135323E+00
0.165156917123E+00 0.170123047900E+00 0.175232167565E+00 0.180487985756E+00 0.185894281437E+00
0.191454902021E+00 0.197173762826E+00 0.203054845825E+00 0.209102198465E+00 0.215319932166E+00
0.221712220537E+00 0.228283297465E+00 0.235037454673E+00 0.241979039227E+00 0.249112450514E+00
0.256442136998E+00 0.263972592385E+00 0.271708351825E+00 0.279653986935E+00 0.287814101360E+00
0.296193324533E+00 0.304796306584E+00 0.313627710758E+00 0.322692207130E+00 0.331994464016E+00
0.341539139991E+00 0.351330874403E+00 0.361374277475E+00 0.371673919653E+00 0.382234319480E+00
0.393059931809E+00 0.404155133537E+00 0.415524209705E+00 0.427171337395E+00 0.439100569784E+00
0.451315817376E+00 0.463820829574E+00 0.476619174200E+00 0.489714215357E+00 0.503109090678E+00
0.516806686480E+00 0.530809611196E+00 0.545120168129E+00 0.559740325255E+00 0.574671683966E+00
0.589915446086E+00 0.605472378290E+00 0.621342775296E+00 0.637526420157E+00 0.654022543319E+00
0.670829778555E+00 0.687946117289E+00 0.705368860153E+00 0.723094566336E+00 0.741119000235E+00
0.759437075969E+00 0.778042798638E+00 0.796929203636E+00 0.816088292970E+00 0.835510968560E+00
0.855186963442E+00 0.875104770396E+00 0.895251565733E+00 0.915613134465E+00 0.936173788144E+00
0.956916283932E+00 0.977821737871E+00 0.998869539391E+00 0.102003725958E+01 0.104130055961E+01
0.106263309773E+01 0.108400643066E+01 0.110538991914E+01 0.112675062646E+01 0.114805322047E+01
0.116925987066E+01 0.119033014998E+01 0.121122093124E+01 0.123188628907E+01 0.125227739974E+01
0.127234244432E+01 0.129202651415E+01 0.131127151808E+01 0.133001609671E+01 0.134819553807E+01
0.136574170088E+01 0.138258294566E+01 0.139864407108E+01 0.141384626207E+01 0.142810704760E+01
0.144134027076E+01 0.145345607108E+01 0.146436088503E+01 0.147395746070E+01 0.148214489478E+01
0.148881868737E+01 0.149387082350E+01 0.149718987981E+01 0.149866115989E+01 0.149816686218E+01
0.149558628224E+01 0.149079605449E+01 0.148367043500E+01 0.147408163206E+01 0.146190018542E+01
0.144699540142E+01 0.142923584870E+01 0.140848991784E+01 0.138462645170E+01 0.135751545337E+01
0.132702887546E+01 0.129304149987E+01 0.125543191107E+01 0.121408357465E+01 0.116888602410E+01
0.111973616312E+01 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
pseudo wavefunction
0.118327813132E-08 0.125838244909E-08 0.133825374294E-08 0.142319457951E-08 0.151352672977E-08
0.160959238792E-08 0.171175546774E-08 0.182040298110E-08 0.193594650407E-08 0.205882373603E-08
0.218950015773E-08 0.232847079466E-08 0.247626209225E-08 0.263343391018E-08 0.280058164318E-08
0.297833847653E-08 0.316737778468E-08 0.336841568206E-08 0.358221373592E-08 0.380958185123E-08
0.405138133876E-08 0.430852817789E-08 0.458199648649E-08 0.487282221103E-08 0.518210705099E-08
0.551102263223E-08 0.586081494534E-08 0.623280906568E-08 0.662841417300E-08 0.704912888965E-08
0.749654695765E-08 0.797236327603E-08 0.847838032146E-08 0.901651497629E-08 0.958880579009E-08
0.101974207020E-07 0.108446652534E-07 0.115329913214E-07 0.122650064073E-07 0.130434835141E-07
0.138713716514E-07 0.147518070061E-07 0.156881248237E-07 0.166838720422E-07 0.177428207287E-07
0.188689823687E-07 0.200666230623E-07 0.213402796849E-07 0.226947770737E-07 0.241352463052E-07
0.256671441322E-07 0.272962736555E-07 0.290288063066E-07 0.308713052266E-07 0.328307501280E-07
0.349145637357E-07 0.371306399052E-07 0.394873735258E-07 0.419936923225E-07 0.446590906752E-07
0.474936655853E-07 0.505081549252E-07 0.537139781147E-07 0.571232793803E-07 0.607489737593E-07
0.646047960246E-07 0.687053527141E-07 0.730661774629E-07 0.777037898478E-07 0.826357579658E-07
0.878807649855E-07 0.934586799223E-07 0.993906329055E-07 0.105699095223E-06 0.112407964446E-06
0.119542654959E-06 0.127130194232E-06 0.135199325205E-06 0.143780615174E-06 0.152906571581E-06
0.162611765163E-06 0.172932960908E-06 0.183909257328E-06 0.195582234573E-06 0.207996111941E-06
0.221197915390E-06 0.235237655681E-06 0.250168517826E-06 0.266047062561E-06 0.282933440613E-06
0.300891620554E-06 0.319989631132E-06 0.340299818970E-06 0.361899122630E-06 0.384869364070E-06
0.409297558598E-06 0.435276244501E-06 0.462903833597E-06 0.492284984034E-06 0.523530996752E-06
0.556760237114E-06 0.592098583288E-06 0.629679903099E-06 0.669646561139E-06 0.712149958071E-06
0.757351104157E-06 0.805421229191E-06 0.856542431149E-06 0.910908365999E-06 0.968724981308E-06
0.103021129640E-05 0.109560023203E-05 0.116513949275E-05 0.123909250522E-05 0.131773941611E-05
0.140137815338E-05 0.149032555482E-05 0.158491856832E-05 0.168551552827E-05 0.179249751297E-05
0.190626978821E-05 0.202726334249E-05 0.215593651965E-05 0.229277675516E-05 0.243830242256E-05
0.259306479715E-05 0.275765014428E-05 0.293268194023E-05 0.311882323394E-05 0.331677915882E-05
0.352729960377E-05 0.375118205394E-05 0.398927461162E-05 0.424247920898E-05 0.451175502465E-05
0.479812211718E-05 0.510266528916E-05 0.542653819646E-05 0.577096771844E-05 0.613725860540E-05
0.652679842111E-05 0.694106279892E-05 0.738162103157E-05 0.785014201573E-05 0.834840057382E-05
0.887828417707E-05 0.944180009531E-05 0.100410830005E-04 0.106784030528E-04 0.113561745000E-04
0.120769648224E-04 0.128435044586E-04 0.136586971481E-04 0.145256309301E-04 0.154475898413E-04
0.164280663552E-04 0.174707746109E-04 0.185796644821E-04 0.197589365384E-04 0.210130579560E-04
0.223467794389E-04 0.237651532131E-04 0.252735521630E-04 0.268776901827E-04 0.285836438179E-04
0.303978752822E-04 0.323272569329E-04 0.343790973011E-04 0.365611687725E-04 0.388817370257E-04
0.413495923379E-04 0.439740828772E-04 0.467651501075E-04 0.497333664398E-04 0.528899752727E-04
0.562469335732E-04 0.598169571591E-04 0.636135688548E-04 0.676511497021E-04 0.719449934200E-04
0.765113643192E-04 0.813675588912E-04 0.865319713044E-04 0.920241630544E-04 0.978649370331E-04
0.104076416295E-03 0.110682127823E-03 0.117707091599E-03 0.125177915334E-03 0.133122895200E-03
0.141572122947E-03 0.150557599820E-03 0.160113357695E-03 0.170275587895E-03 0.181082778173E-03
0.192575858386E-03 0.204798355389E-03 0.217796557764E-03 0.231619690975E-03 0.246320103636E-03
0.261953465570E-03 0.278578978429E-03 0.296259599650E-03 0.315062280603E-03 0.335058219818E-03
0.356323132255E-03 0.378937535623E-03 0.402987054822E-03 0.428562745666E-03 0.455761439090E-03
0.484686107136E-03 0.515446252101E-03 0.548158320297E-03 0.582946141982E-03 0.619941399101E-03
0.659284122599E-03 0.701123221161E-03 0.745617043359E-03 0.792933975297E-03 0.843253076002E-03
0.896764752916E-03 0.953671480001E-03 0.101418856116E-02 0.107854494174E-02 0.114698407128E-02
0.121976482045E-02 0.129716245587E-02 0.137946967621E-02 0.146699771341E-02 0.156007750323E-02
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ae wavefunction
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End of Dataset