mirror of https://github.com/QMCPACK/qmcpack.git
20063 lines
1.4 MiB
Executable File
20063 lines
1.4 MiB
Executable File
<?xml version="1.0" encoding="UTF-8"?>
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<pseudo version="0.5">
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<header symbol="O" atomic-number="8" zval="6" relativistic="no"
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polarized="no" creator="ppconvert" flavor="Troullier-Martins"
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core-corrections="no" xc-functional-type="GGA"
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xc-functional-parametrization="Perdew-Burke-Ernzerhof"/>
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<grid type="linear" units="bohr" ri="0" rf="1.00000000000000e+01"
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npts="10001"/>
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<semilocal units="hartree" format="r*V" npots-down="3" npots-up="0"
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l-local="2">
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<vps principal-n="2" l="s" spin="-1" cutoff="0.8" occupation="2">
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<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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</radfunc>
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</vps>
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<vps principal-n="2" l="p" spin="-1" cutoff="0.75" occupation="4">
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<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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</data>
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</radfunc>
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</vps>
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</semilocal>
|
|
<pseudowave-functions units="electrons/bohr^(-3/2)"
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|
format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="3"
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n-pseudowave-functions-up="0">
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|
<pswf principal-n="2" l="s" spin="-1">
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|
<radfunc>
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<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
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<data>
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3.22984758574316e-01 3.22975084396999e-01 3.22965400530770e-01
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3.22897342421360e-01 3.22887581148296e-01 3.22877810212436e-01
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3.22868029616683e-01 3.22858239363939e-01 3.22848439457105e-01
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3.22720163466519e-01 3.22710228707140e-01 3.22700284337201e-01
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3.22690330359605e-01 3.22680366777252e-01 3.22670393593046e-01
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3.22600312695459e-01 3.22590262800893e-01 3.22580203330591e-01
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3.22570134287455e-01 3.22560055674387e-01 3.22549967494288e-01
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3.22539869750062e-01 3.22529762444609e-01 3.22519645580832e-01
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3.22479082600523e-01 3.22468917988655e-01 3.22458743835876e-01
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3.22448560145087e-01 3.22438366919192e-01 3.22428164161093e-01
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3.22417951873693e-01 3.22407730059894e-01 3.22397498722599e-01
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3.22387257864711e-01 3.22377007489132e-01 3.22366747598765e-01
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3.22356478196513e-01 3.22346199285278e-01 3.22335910867963e-01
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3.22325612947471e-01 3.22315305526703e-01 3.22304988608563e-01
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3.22294662195954e-01 3.22284326291778e-01 3.22273980898937e-01
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3.22263626020335e-01 3.22253261658873e-01 3.22242887817456e-01
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3.22232504498984e-01 3.22222111706361e-01 3.22211709442490e-01
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3.22201297710273e-01 3.22190876512613e-01 3.22180445852412e-01
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3.22170005732572e-01 3.22159556155998e-01 3.22149097125591e-01
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3.22138628644254e-01 3.22128150714889e-01 3.22117663340400e-01
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3.22107166523688e-01 3.22096660267657e-01 3.22086144575209e-01
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3.22075619449247e-01 3.22065084892673e-01 3.22054540908390e-01
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3.22043987499301e-01 3.22033424668308e-01 3.22022852418313e-01
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3.22012270752221e-01 3.22001679672932e-01 3.21991079183351e-01
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3.21980469286378e-01 3.21969849984918e-01 3.21959221281873e-01
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3.21948583180145e-01 3.21937935682637e-01 3.21927278792251e-01
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3.21916612511891e-01 3.21905936844458e-01 3.21895251792857e-01
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3.21884557359988e-01 3.21873853548755e-01 3.21863140362060e-01
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3.21852417802807e-01 3.21841685873897e-01 3.21830944578234e-01
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3.21820193918719e-01 3.21809433898256e-01 3.21798664519748e-01
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3.21723017088726e-01 3.21712172950346e-01 3.21701319480044e-01
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3.21690456680722e-01 3.21679584555284e-01 3.21668703106632e-01
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3.21657812337668e-01 3.21646912251295e-01 3.21636002850415e-01
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3.21625084137933e-01 3.21614156116749e-01 3.21603218789767e-01
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3.21592272159889e-01 3.21581316230018e-01 3.21570351003057e-01
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3.21559376481907e-01 3.21548392669473e-01 3.21537399568656e-01
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3.21526397182359e-01 3.21515385513485e-01 3.21504364564936e-01
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3.21493334339615e-01 3.21482294840425e-01 3.21471246070268e-01
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3.21460188032047e-01 3.21449120728665e-01 3.21438044163024e-01
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3.21426958338026e-01 3.21415863256575e-01 3.21404758921573e-01
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3.21360249104108e-01 3.21349098544891e-01 3.21337938749539e-01
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3.21326769720954e-01 3.21315591462040e-01 3.21304403975698e-01
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3.21293207264831e-01 3.21282001332343e-01 3.21270786181135e-01
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3.21259561814111e-01 3.21248328234173e-01 3.21237085444223e-01
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3.21225833447164e-01 3.21214572245899e-01 3.21203301843331e-01
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3.21192022242362e-01 3.21180733445895e-01 3.21169435456832e-01
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3.21158128278076e-01 3.21146811912529e-01 3.21135486363095e-01
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3.21124151632676e-01 3.21112807724175e-01 3.21101454640494e-01
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3.21090092384535e-01 3.21078720959202e-01 3.21067340367397e-01
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3.21055950612023e-01 3.21044551695981e-01 3.21033143622169e-01
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3.21021726393483e-01 3.21010300012819e-01 3.20998864483075e-01
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3.20987419807147e-01 3.20975965987931e-01 3.20964503028324e-01
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3.20953030931223e-01 3.20941549699524e-01 3.20930059336124e-01
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3.20918559843919e-01 3.20907051225806e-01 3.20895533484682e-01
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3.20884006623442e-01 3.20872470644984e-01 3.20860925552204e-01
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3.20849371348000e-01 3.20837808035266e-01 3.20826235616900e-01
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3.20814654095799e-01 3.20803063474859e-01 3.20791463756976e-01
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3.20779854945048e-01 3.20768237041970e-01 3.20756610050639e-01
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3.20744973973953e-01 3.20733328814807e-01 3.20721674576098e-01
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3.20710011260723e-01 3.20698338871578e-01 3.20686657411559e-01
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3.20674966883564e-01 3.20663267290489e-01 3.20651558635230e-01
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3.20639840920685e-01 3.20628114149749e-01 3.20616378325319e-01
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3.20604633450292e-01 3.20592879527564e-01 3.20581116560032e-01
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3.20569344550593e-01 3.20557563502142e-01 3.20545773417578e-01
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3.20533974299795e-01 3.20522166151691e-01 3.20510348976163e-01
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3.20498522776107e-01 3.20486687554419e-01 3.20474843313996e-01
|
|
3.20462990057734e-01 3.20451127788531e-01
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudowave-functions>
|
|
</pseudo>
|