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="C" atomic-number="6" zval="4" 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="1.7" 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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</semilocal>
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|
<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="2"
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|
n-pseudowave-functions-up="0">
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<pswf principal-n="0" 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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</radfunc>
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</pswf>
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<pswf principal-n="0" l="p" spin="-1">
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<radfunc>
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 -0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
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-0.00000000000000e+00 -0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
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-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
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-0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00
|
|
</data>
|
|
</radfunc>
|
|
</pswf>
|
|
</pseudowave-functions>
|
|
</pseudo>
|