mirror of https://github.com/abinit/abinit.git
16826 lines
1.2 MiB
16826 lines
1.2 MiB
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="In" Z="49.00" core="36.00" valence="13.00"/>
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<pw_ecut low="12.00" medium="12.00" high="12.00"/>
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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 02/18/2016, 16:01:32.972
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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=" 6.13055253741246906E+03" xc=" -1.59495474213860575E+02"
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electrostatic=" -1.18526930692996320E+04" total=" -5.88163600610103367E+03"/>
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<core_energy kinetic=" 6.02027986434705235E+03"/>
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<paw_radius rc=" 2.5064478169"/>
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<valence_states>
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<state n=" 5" l="0" f=" 2.0000000E+00" rc=" 2.0127480039" e="-3.0176496E-01" id= "In1"/>
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<state l="0" rc=" 1.8096632110" e=" 1.0000000E+00" id= "In2"/>
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<state n=" 5" l="1" f=" 1.0000000E+00" rc=" 2.0127480039" e="-9.2560951E-02" id= "In3"/>
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<state l="1" rc=" 2.0127480039" e=" 2.0000000E+00" id= "In4"/>
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<state n=" 4" l="2" f=" 1.0000000E+01" rc=" 1.7045698276" e="-6.8439220E-01" id= "In5"/>
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<state l="2" rc=" 1.7045698276" e=" 7.5000000E-01" id= "In6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.3565387094888149E-04" d=" 6.6470396764951936E-03" istart="0" iend=" 1999" id="log1">
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1.4013288485008910E-33 8.7638782229357278E-34
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</pseudo_valence_density>
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "In1" grid="log1">
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</pseudo_partial_wave>
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|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -5.8201012587450007E-01 3.0763735932622743E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 3.0763735932622743E-01 -1.8327408956699309E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -1.4597014752015531E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
In 49
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2000
|
|
5 5 4 0 0 0
|
|
5 1 1
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
v
|
|
2
|
|
2.5 1.4 2.4 1.4
|
|
y
|
|
2.0
|
|
n
|
|
y
|
|
4.0
|
|
n
|
|
y
|
|
1.5
|
|
n
|
|
custom polynom2 7 10. vanderbiltortho besselshape
|
|
3 0.0 ultrasoft
|
|
2.0
|
|
1.8
|
|
2.0
|
|
2.0
|
|
1.7
|
|
1.7
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|