mirror of https://github.com/abinit/abinit.git
12787 lines
907 KiB
XML
12787 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Al" Z="13.00" core="10.00" valence="3.00"/>
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<pw_ecut low="10.00" medium="12.00" high="15.00"/>
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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, 15:39:38.560
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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=" 2.41942132617845118E+02" xc=" -1.74762083093567000E+01"
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electrostatic=" -4.66231963650896773E+02" total=" -2.41766039342408533E+02"/>
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<core_energy kinetic=" 2.39029081891335011E+02"/>
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<paw_radius rc=" 1.9036330747"/>
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<valence_states>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.9036330747" e="-2.8775250E-01" id= "Al1"/>
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<state l="0" rc=" 1.9036330747" e=" 1.5000000E+00" id= "Al2"/>
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<state n=" 3" l="1" f=" 1.0000000E+00" rc=" 1.9036330747" e="-1.0230787E-01" id= "Al3"/>
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<state l="1" rc=" 1.9036330747" e=" 2.0000000E+00" id= "Al4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.6377476804347937E-04" d=" 6.0290719845652319E-03" istart="0" iend=" 2000" id="log1">
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<values>
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3.4797168247979011E-05 3.7812174052001073E-05 4.0845412450632973E-05
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6.2597940055945288E-05 6.5781065006385324E-05 6.8983439215562032E-05
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Al1" grid="log1">
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</ae_partial_wave>
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</ae_partial_wave>
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<pseudo_partial_wave state= "Al2" grid="log1">
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</pseudo_partial_wave>
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</projector_function>
|
|
<kinetic_energy_differences>
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|
9.5494298529995802E-01 -7.0700870387603576E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -7.0700870387603576E+00 1.0191622702762838E+02
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2.0527348399968548E+02
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|
</kinetic_energy_differences>
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|
<exact_exchange_X_matrix>
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|
-6.3919587627754904E-02 8.2504601297819724E-01 0.0000000000000000E+00
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|
0.0000000000000000E+00 8.2504601297819724E-01 -1.6928778267194822E+01
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0.0000000000000000E+00 -3.2017634552159724E-02 9.2246903805413838E-01
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0.0000000000000000E+00 0.0000000000000000E+00 9.2246903805413838E-01
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|
-3.7762911895467063E+01
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|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -1.7316433557684775E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Al 13
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
3 3 0 0 0 0
|
|
3 1 1
|
|
0 0 0
|
|
c
|
|
c
|
|
v
|
|
c
|
|
v
|
|
1
|
|
1.9 1.6 1.6 1.7
|
|
y
|
|
3.0
|
|
n
|
|
y
|
|
4.0
|
|
n
|
|
custom rrkj
|
|
2 0.0
|
|
1.9
|
|
1.9
|
|
1.9
|
|
1.9
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|