mirror of https://github.com/abinit/abinit.git
17131 lines
1.2 MiB
17131 lines
1.2 MiB
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Bi" Z="83.00" core="68.00" valence="15.00"/>
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<pw_ecut low="10.00" medium="10.00" high="10.00"/>
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<xc_functional type="LDA" 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 03/29/2016, 15:42:26.443
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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=" 2.44123530806079179E+04" xc=" -3.83140877694110088E+02"
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electrostatic=" -4.55485234256252588E+04" total=" -2.15193112227114943E+04"/>
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<core_energy kinetic=" 2.42631320388854801E+04"/>
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<paw_radius rc=" 2.4154509047"/>
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<valence_states>
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<state n=" 6" l="0" f=" 2.0000000E+00" rc=" 1.9115845615" e="-5.4235652E-01" id= "Bi1"/>
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<state l="0" rc=" 2.0059135218" e=" 1.0000000E+00" id= "Bi2"/>
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<state n=" 6" l="1" f=" 3.0000000E+00" rc=" 2.2087647671" e="-1.7524313E-01" id= "Bi3"/>
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<state l="1" rc=" 2.2087647671" e=" 1.5000000E+00" id= "Bi4"/>
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<state n=" 5" l="2" f=" 1.0000000E+01" rc=" 2.4154509047" e="-9.9915965E-01" id= "Bi5"/>
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<state l="2" rc=" 2.4154509047" e=" 5.0000000E-01" id= "Bi6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 8.2900220452077067E-05" d=" 6.8807182975223966E-03" istart="0" iend=" 2036" id="log1">
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</pseudo_valence_density>
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</pseudo_partial_wave>
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<kinetic_energy_differences>
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</kinetic_energy_differences>
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<exact_exchange_X_matrix>
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</exact_exchange_X_matrix>
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<exact_exchange core-core=" -3.7664790772804150E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Bi 83
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 1500 100. 2.5
|
|
6 6 5 4 0 0
|
|
6 0 2
|
|
6 1 3
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
v
|
|
c
|
|
2
|
|
2.4 2.2 2.4 2.0
|
|
y
|
|
2.0
|
|
n
|
|
y
|
|
3.0
|
|
n
|
|
y
|
|
1.0
|
|
n
|
|
custom polynom2 7 10. vanderbiltortho besselshape
|
|
3 0.0 ultrasoft
|
|
1.9
|
|
2.0
|
|
2.2
|
|
2.2
|
|
2.4
|
|
2.4
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|