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="1.31" 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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</data>
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</radfunc>
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</vps>
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<vps principal-n="0" l="p" spin="-1" cutoff="1.31" 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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3.19048010492480e-03 4.25403724757515e-03 5.31764905394826e-03
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6.38132918926618e-03 7.44509131591509e-03 8.50894909557217e-03
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9.57291618991461e-03 1.06370062606196e-02 1.17012329677280e-02
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1.27656099647352e-02 1.38301509035002e-02 1.48948694358820e-02
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1.59597792137398e-02 1.70248938861869e-02 1.80902270913545e-02
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1.91557924646283e-02 2.02216036413938e-02 2.12876742570368e-02
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2.23540179429315e-02 2.34206483144075e-02 2.44875789827831e-02
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2.55548235593765e-02 2.66223956555060e-02 2.76903088770796e-02
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2.87585768083637e-02 2.98272130282143e-02 3.08962311154875e-02
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3.51763935288815e-02 3.62475243797863e-02 3.73191184049870e-02
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8.19734486353743e-04 8.19054336141555e-04 8.18374750943230e-04
|
|
8.17695730336973e-04 8.17017273917297e-04 8.16339381278718e-04
|
|
8.15662052015747e-04 8.14985285702304e-04 8.14309081829926e-04
|
|
8.13633439869559e-04 8.12958359292147e-04 8.12283839568632e-04
|
|
8.11609880184323e-04 8.10936480681975e-04 8.10263640618705e-04
|
|
8.09591359551636e-04 8.08919637037883e-04 8.08248472631412e-04
|
|
8.07577865873582e-04 8.06907816302596e-04 8.06238323456654e-04
|
|
8.05569386873964e-04 8.04901006090975e-04 8.04233180637130e-04
|
|
8.03565910040115e-04 8.02899193827625e-04 8.02233031527346e-04
|
|
8.01567422673428e-04 8.00902366825860e-04 8.00237863551091e-04
|
|
7.99573912415567e-04 7.98910512985740e-04 7.98247664818703e-04
|
|
7.97585367434142e-04 7.96923620342391e-04 7.96262423053783e-04
|
|
7.95601775078649e-04 7.94941675936713e-04 7.94282125185249e-04
|
|
7.93623122390919e-04 7.92964667120385e-04 7.92306758940312e-04
|
|
7.91649397408289e-04 7.90992582045618e-04 7.90336312364531e-04
|
|
7.89680587877255e-04 7.89025408096019e-04 7.88370772550207e-04
|
|
7.87716680837797e-04 7.87063132573920e-04 7.86410127373711e-04
|
|
7.85757664852299e-04 7.85105744603240e-04 7.84454366133796e-04
|
|
7.83803528929652e-04 7.83153232476491e-04 7.82503476259997e-04
|
|
7.81854259780689e-04 7.81205582598411e-04 7.80557444287836e-04
|
|
7.79909844423644e-04 7.79262782580507e-04 7.78616258329918e-04
|
|
7.77970271230632e-04 7.77324820838220e-04 7.76679906708251e-04
|
|
7.76035528396297e-04 7.75391685455833e-04 7.74748377431955e-04
|
|
7.74105603867662e-04 7.73463364305956e-04 7.72821658289838e-04
|
|
7.72180485369652e-04 7.71539845125132e-04 7.70899737143352e-04
|
|
7.70260161011389e-04 7.69621116316321e-04 7.68982602634681e-04
|
|
7.68344619500837e-04 7.67707166438617e-04 7.67070242971847e-04
|
|
7.66433848624352e-04 7.65797982930207e-04 7.65162645464463e-04
|
|
7.64527835812420e-04 7.63893553559376e-04 7.63259798290632e-04
|
|
7.62626569581411e-04 7.61993866966632e-04 7.61361689971141e-04
|
|
7.60730038119781e-04 7.60098910937397e-04 7.59468307967931e-04
|
|
7.58838228831712e-04 7.58208673168164e-04 7.57579640616716e-04
|
|
7.56951130816791e-04 7.56323143383971e-04 7.55695677838455e-04
|
|
7.55068733676593e-04 7.54442310394739e-04 7.53816407489244e-04
|
|
7.53191024472490e-04 7.52566160920968e-04 7.51941816427196e-04
|
|
7.51317990583696e-04 7.50694682982988e-04 7.50071893214256e-04
|
|
7.49449620853357e-04 7.48827865472811e-04 7.48206626645139e-04
|
|
7.47585903942863e-04 7.46965696935808e-04 7.46346005183017e-04
|
|
7.45726828240839e-04 7.45108165665622e-04 7.44490017013712e-04
|
|
7.43872381850404e-04 7.43255259776781e-04 7.42638650402871e-04
|
|
7.42022553338703e-04 7.41406968194307e-04 7.40791894567048e-04
|
|
7.40177332003636e-04 7.39563280038124e-04 7.38949738204559e-04
|
|
7.38336706036989e-04 7.37724183081251e-04 7.37112168930322e-04
|
|
7.36500663188965e-04 7.35889665461946e-04 7.35279175354026e-04
|
|
7.34669192458196e-04 7.34059716320350e-04 7.33450746474610e-04
|
|
7.32842282455098e-04 7.32234323795932e-04 7.31626870053565e-04
|
|
7.31019920873765e-04 7.30413475924625e-04 7.29807534874246e-04
|
|
7.29202097390723e-04 7.28597163114559e-04 7.27992731575887e-04
|
|
7.27388802277244e-04 7.26785374721167e-04 7.26182448410197e-04
|
|
7.25580022864908e-04 7.24978097678031e-04 7.24376672460333e-04
|
|
7.23775746822584e-04 7.23175320375551e-04 7.22575392726387e-04
|
|
7.21975963467794e-04 7.21377032188855e-04 7.20778598478655e-04
|
|
7.20180661926281e-04 7.19583222117234e-04 7.18986278622683e-04
|
|
7.18389831010218e-04 7.17793878847425e-04 7.17198421701889e-04
|
|
7.16603459152446e-04 7.16008990822903e-04 7.15415016348317e-04
|
|
7.14821535363740e-04 7.14228547504230e-04 7.13636052389748e-04
|
|
7.13044049579883e-04 7.12452538619133e-04 7.11861519051994e-04
|
|
7.11270990422963e-04 7.10680952287494e-04 7.10091404244856e-04
|
|
7.09502345905275e-04 7.08913776878981e-04 7.08325696776198e-04
|
|
7.07738105204776e-04 7.07151001763067e-04 7.06564386047045e-04
|
|
7.05978257652683e-04 7.05392616175955e-04 7.04807461211384e-04
|
|
7.04222792347675e-04 7.03638609172082e-04 7.03054911271860e-04
|
|
7.02471698234262e-04 7.01888969651761e-04 7.01306725137721e-04
|
|
7.00724964310722e-04 7.00143686789346e-04 6.99562892192175e-04
|
|
6.98982580130186e-04 6.98402750183934e-04 6.97823401926373e-04
|
|
6.97244534930453e-04 6.96666148769125e-04 6.96088243023299e-04
|
|
6.95510817305729e-04 6.94933871237125e-04 6.94357404438198e-04
|
|
6.93781416529660e-04 6.93205907124018e-04 6.92630875800958e-04
|
|
6.92056322131964e-04 6.91482245688518e-04 6.90908646042102e-04
|
|
6.90335522780015e-04 6.89762875552815e-04 6.89190704026877e-04
|
|
6.88619007868576e-04 6.88047786744286e-04
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudowave-functions>
|
|
</pseudo>
|