mirror of https://github.com/QMCPACK/qmcpack.git
13381 lines
978 KiB
XML
13381 lines
978 KiB
XML
<?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="2" npots-up="0"
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l-local="1">
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<vps principal-n="0" l="s" spin="-1" cutoff="1.30534" occupation="2">
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<radfunc>
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</data>
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</radfunc>
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</vps>
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<vps principal-n="0" l="p" spin="-1" cutoff="1.30534" 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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</data>
|
|
</radfunc>
|
|
</vps>
|
|
</semilocal>
|
|
<pseudowave-functions units="electrons/bohr^(-3/2)"
|
|
format="u_n,l (r) = 1/r R_n,l (r)" n-pseudowave-functions-down="2"
|
|
n-pseudowave-functions-up="0">
|
|
<pswf principal-n="0" l="s" spin="-1">
|
|
<radfunc>
|
|
<grid type="linear" units="bohr" ri="0" rf="10" npts="10001"/>
|
|
<data>
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3.19048010563115e-03 4.25403724904616e-03 5.31764905569676e-03
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6.38132919017871e-03 7.44509131623394e-03 8.50894909654786e-03
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9.57291619253652e-03 1.06370062641242e-02 1.17012329695114e-02
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1.27656099649340e-02 1.38301509044134e-02 1.48948694394981e-02
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1.59597792189973e-02 1.70248938887064e-02 1.80902270911247e-02
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1.91557924651657e-02 2.02216036458603e-02 2.12876742640527e-02
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2.23540179460901e-02 2.34206483135052e-02 2.44875789826922e-02
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2.55548235645778e-02 2.66223956642842e-02 2.76903088807883e-02
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3.51763935269019e-02 3.62475243861799e-02 3.73191184173134e-02
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8.27940538229601e-04 8.27253569335591e-04 8.26567171190825e-04
|
|
8.25881343329234e-04 8.25196085284747e-04 8.24511396591296e-04
|
|
8.23827276782810e-04 8.23143725393218e-04 8.22460741956452e-04
|
|
8.21778326006442e-04 8.21096477077116e-04 8.20415194702407e-04
|
|
8.19734478416243e-04 8.19054327752553e-04 8.18374742245270e-04
|
|
8.17695721428323e-04 8.17017264835641e-04 8.16339372001155e-04
|
|
8.15662042458796e-04 8.14985275742492e-04 8.14309071386174e-04
|
|
8.13633428923773e-04 8.12958347889218e-04 8.12283827816438e-04
|
|
8.11609868239365e-04 8.10936468691929e-04 8.10263628708058e-04
|
|
8.09591347821685e-04 8.08919625566739e-04 8.08248461477148e-04
|
|
8.07577855086845e-04 8.06907805929759e-04 8.06238313539819e-04
|
|
8.05569377450957e-04 8.04900997197102e-04 8.04233172312184e-04
|
|
8.03565902330132e-04 8.02899186784878e-04 8.02233025210352e-04
|
|
8.01567417140482e-04 8.00902362109201e-04 8.00237859650437e-04
|
|
7.99573909298120e-04 7.98910510586182e-04 7.98247663048551e-04
|
|
7.97585366219157e-04 7.96923619631932e-04 7.96262422820805e-04
|
|
7.95601775319705e-04 7.94941676662564e-04 7.94282126383312e-04
|
|
7.93623124015877e-04 7.92964669094190e-04 7.92306761152183e-04
|
|
7.91649399723783e-04 7.90992584343725e-04 7.90336314559152e-04
|
|
7.89680589926963e-04 7.89025410004320e-04 7.88370774348389e-04
|
|
7.87716682516330e-04 7.87063134065306e-04 7.86410128552482e-04
|
|
7.85757665535019e-04 7.85105744570080e-04 7.84454365214829e-04
|
|
7.83803527026429e-04 7.83153229562043e-04 7.82503472378830e-04
|
|
7.81854255033959e-04 7.81205577084589e-04 7.80557438087883e-04
|
|
7.79909837601005e-04 7.79262775181119e-04 7.78616250385385e-04
|
|
7.77970262770968e-04 7.77324811895030e-04 7.76679897314734e-04
|
|
7.76035518587244e-04 7.75391675269722e-04 7.74748366919331e-04
|
|
7.74105593093233e-04 7.73463353348592e-04 7.72821647242571e-04
|
|
7.72180474332332e-04 7.71539834175039e-04 7.70899726327855e-04
|
|
7.70260150347940e-04 7.69621105792461e-04 7.68982592218579e-04
|
|
7.68344609183456e-04 7.67707156244256e-04 7.67070232958143e-04
|
|
7.66433838882277e-04 7.65797973573823e-04 7.65162636589944e-04
|
|
7.64527827487802e-04 7.63893545824560e-04 7.63259791157382e-04
|
|
7.62626563043429e-04 7.61993861039865e-04 7.61361684703854e-04
|
|
7.60730033592557e-04 7.60098907263137e-04 7.59468305272758e-04
|
|
7.58838227178583e-04 7.58208672537773e-04 7.57579640907494e-04
|
|
7.56951131844906e-04 7.56323144907172e-04 7.55695679651458e-04
|
|
7.55068735634925e-04 7.54442312414735e-04 7.53816409548050e-04
|
|
7.53191026592037e-04 7.52566163103855e-04 7.51941818640668e-04
|
|
7.51317992762820e-04 7.50694685045441e-04 7.50071895067961e-04
|
|
7.49449622409813e-04 7.48827866650425e-04 7.48206627369228e-04
|
|
7.47585904145654e-04 7.46965696559133e-04 7.46346004189093e-04
|
|
7.45726826614968e-04 7.45108163416188e-04 7.44490014172182e-04
|
|
7.43872378462380e-04 7.43255255866215e-04 7.42638645963116e-04
|
|
7.42022548332514e-04 7.41406962553839e-04 7.40791888206523e-04
|
|
7.40177324869994e-04 7.39563272123685e-04 7.38949729547025e-04
|
|
7.38336696719445e-04 7.37724173220376e-04 7.37112158629249e-04
|
|
7.36500652525492e-04 7.35889654488538e-04 7.35279164097817e-04
|
|
7.34669180932760e-04 7.34059704572795e-04 7.33450734597356e-04
|
|
7.32842270585871e-04 7.32234312117772e-04 7.31626858772489e-04
|
|
7.31019910129452e-04 7.30413465768092e-04 7.29807525267841e-04
|
|
7.29202088208127e-04 7.28597154168381e-04 7.27992722728036e-04
|
|
7.27388793466520e-04 7.26785365963264e-04 7.26182439797699e-04
|
|
7.25580014549256e-04 7.24978089797365e-04 7.24376665121455e-04
|
|
7.23775740100960e-04 7.23175314315307e-04 7.22575387343929e-04
|
|
7.21975958766255e-04 7.21377028161717e-04 7.20778595109743e-04
|
|
7.20180659189767e-04 7.19583219981217e-04 7.18986277063524e-04
|
|
7.18389830016120e-04 7.17793878418434e-04 7.17198421849896e-04
|
|
7.16603459889939e-04 7.16008992117991e-04 7.15415018113484e-04
|
|
7.14821537455847e-04 7.14228549724513e-04 7.13636054501670e-04
|
|
7.13044051383506e-04 7.12452539970640e-04 7.11861519863691e-04
|
|
7.11270990663276e-04 7.10680951970016e-04 7.10091403384530e-04
|
|
7.09502344507436e-04 7.08913774939355e-04 7.08325694280905e-04
|
|
7.07738102132704e-04 7.07150998095374e-04 7.06564381769531e-04
|
|
7.05978252755797e-04 7.05392610654788e-04 7.04807455067126e-04
|
|
7.04222785593429e-04 7.03638601834315e-04 7.03054903390405e-04
|
|
7.02471689862318e-04 7.01888960850671e-04 7.01306715956085e-04
|
|
7.00724954779179e-04 7.00143676920571e-04 6.99562881980882e-04
|
|
6.98982569560730e-04 6.98402739260734e-04 6.97823390681513e-04
|
|
6.97244523423687e-04 6.96666137087875e-04 6.96088231274694e-04
|
|
6.95510805584767e-04 6.94933859618710e-04 6.94357392977142e-04
|
|
6.93781405260684e-04 6.93205896069955e-04 6.92630865005572e-04
|
|
6.92056311668157e-04 6.91482235658328e-04 6.90908636576702e-04
|
|
6.90335514023901e-04 6.89762867600544e-04 6.89190696907249e-04
|
|
6.88619001544633e-04 6.88047781113320e-04
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudowave-functions>
|
|
</pseudo>
|