mirror of https://github.com/abinit/abinit.git
12784 lines
907 KiB
XML
12784 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Ne" Z="10.00" core="2.00" valence="8.00"/>
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<pw_ecut low="20.00" medium="20.00" high="20.00"/>
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<xc_functional type="GGA" name="PBE"/>
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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 02/16/2016, 15:06:58.920
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by F. Jollet and M.Torrent
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JTH table v1.1
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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=" 1.28980740810290769E+02" xc=" -1.23908242726789233E+01"
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electrostatic=" -2.45603379756163577E+02" total=" -1.29013463218551323E+02"/>
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<core_energy kinetic=" 9.26320627166268054E+01"/>
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<paw_radius rc=" 1.8017354310"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.5001055338" e="-1.3378632E+00" id= "Ne1"/>
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<state l="0" rc=" 1.5001055338" e=" 1.5000000E+00" id= "Ne2"/>
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<state n=" 2" l="1" f=" 6.0000000E+00" rc=" 1.8017354310" e="-4.9001740E-01" id= "Ne3"/>
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<state l="1" rc=" 1.8017354310" e=" 1.5000000E+00" id= "Ne4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 5.9080308985292782E-04" d=" 5.9080308985292778E-03" istart="0" iend=" 2000" id="log1">
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<values>
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</ae_partial_wave>
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<pseudo_partial_wave state= "Ne1" grid="log1">
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</pseudo_partial_wave>
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<projector_function state= "Ne3" grid="log1">
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</projector_function>
|
|
<kinetic_energy_differences>
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|
4.1966991190920249E+00 -3.2979188405241926E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -3.2979188405241926E+00 2.6586617414924691E+00
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3.4245899652748646E+00
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</kinetic_energy_differences>
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<exact_exchange_X_matrix>
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|
-1.0478746036794681E-01 7.7455110389555548E-02 0.0000000000000000E+00
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|
0.0000000000000000E+00 7.7455110389555548E-02 -5.7326246243329299E-02
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0.0000000000000000E+00 -5.0542687713672471E-02 4.5229910178664075E-02
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-4.0532043571495709E-02
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|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -5.9654069103315246E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Ne 10
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
|
|
2 2 0 0 0 0
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
1
|
|
1.8 1.6 1.6 1.8
|
|
y
|
|
3.0
|
|
n
|
|
y
|
|
3.0
|
|
n
|
|
Vanderbilt
|
|
2 0.0
|
|
1.5
|
|
1.5
|
|
1.8
|
|
1.8
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|