mirror of https://github.com/abinit/abinit.git
6582 lines
466 KiB
XML
6582 lines
466 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="H" Z="1.00" core="0.00" valence="1.00"/>
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<xc_functional type="GGA" name="PW"/>
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<generator type="scalar-relativistic" name="atompaw-4.0.0.12"/>
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<!-- Atompaw 4.0.0.12
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Contact info: Natalie Holzwarth
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email: natalie@wfu.edu, web: pwpaw.wfu.edu
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Energy units=Hartree, length units=bohr
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PAW functions generated on 12/01/2016, 14:40:00.205
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by F. Jollet and M.Torrent
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JTH table v1.0
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The input file is available at the end of this file
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Atompaw -->
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<ae_energy kinetic=" 4.47265514293852584E-01" xc=" -2.51364885104497615E-01"
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electrostatic=" -6.54835232105165144E-01" total=" -4.58934602915811174E-01"/>
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<core_energy kinetic=" 0.00000000000000000E+00"/>
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<paw_radius rc=" 0.8988949324"/>
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<valence_states>
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<state n=" 1" l="0" f=" 1.0000000E+00" rc=" 0.8988949324" e="-2.3860194E-01" id= "H1"/>
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<state l="0" rc=" 0.8988949324" e=" 2.0000000E+00" id= "H2"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 6.3033848776412630E-03" d=" 6.3033848776412630E-03" istart="0" iend=" 1499" id="log1">
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<values>
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</ae_partial_wave>
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<pseudo_partial_wave state= "H1" grid="log1">
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</projector_function>
|
|
<kinetic_energy_differences>
|
|
2.7247345598677395E-02 2.4040666674796773E-01 2.4040666674796773E-01
|
|
1.9889567564508346E+00
|
|
</kinetic_energy_differences>
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|
<exact_exchange_X_matrix>
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00
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</exact_exchange_X_matrix>
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<exact_exchange core-core=" 0.0000000000000000E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
H 1
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 1500
|
|
1 0 0 0 0 0
|
|
1 0 1
|
|
0 0 0
|
|
v
|
|
0
|
|
0.9 0.8 0.35 0.6
|
|
y
|
|
4.0
|
|
n
|
|
custom polynom gramschmidtortho
|
|
2 0.0 ultrasoft
|
|
0.9
|
|
0.9
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|