mirror of https://github.com/abinit/abinit.git
12785 lines
907 KiB
XML
12785 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Na" Z="11.00" core="2.00" valence="9.00"/>
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<pw_ecut low="15.00" medium="17.50" high="17.50"/>
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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 02/17/2016, 13:40:21.679
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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=" 1.62465938069605187E+02" xc=" -1.43037176279373135E+01"
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electrostatic=" -3.10549099657713782E+02" total=" -1.62386879216047959E+02"/>
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<core_energy kinetic=" 1.12812986266176651E+02"/>
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<paw_radius rc=" 1.6019871546"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.6019871546" e="-2.0856403E+00" id= "Na1"/>
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<state n=" 3" l="0" f=" 1.0000000E+00" rc=" 1.6019871546" e="-1.0083838E-01" id= "Na2"/>
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<state n=" 2" l="1" f=" 6.0000000E+00" rc=" 1.5004276930" e="-1.0537084E+00" id= "Na3"/>
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<state n=" 3" l="1" f=" 0.0000000E+00" rc=" 1.5004276930" e="-2.7312813E-02" id= "Na4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 5.4108909144309802E-04" d=" 5.9519800058740781E-03" istart="0" iend=" 2000" id="log1">
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<values>
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4.8982021503940471E-28 3.4379671945463674E-28 2.4081296192282731E-28
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1.6833165896090962E-28 1.1742328735829084E-28 8.1740971451797619E-29
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5.6782837926303294E-29 3.9362322089118073E-29 2.7228592352814456E-29
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1.8795117500065022E-29 1.2945974765735674E-29 8.8979256066346496E-30
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3.6058982291850092E-34 2.3321593295202159E-34 1.5045410101174216E-34
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</pseudo_valence_density>
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</ae_partial_wave>
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<pseudo_partial_wave state= "Na1" grid="log1">
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</pseudo_partial_wave>
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</ae_partial_wave>
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<pseudo_partial_wave state= "Na3" 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 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
</projector_function>
|
|
<kinetic_energy_differences>
|
|
5.9299340316441587E+00 -1.1133872390671871E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -1.1133872390671871E+00 2.1268574845243837E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 4.7616035929303386E+00 -5.6196351388055632E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -5.6196351388055632E-01
|
|
6.6322691253714650E-02
|
|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-1.2270992732376823E-01 2.1536815095493808E-02 0.0000000000000000E+00
|
|
0.0000000000000000E+00 2.1536815095493808E-02 -3.7815619471200730E-03
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -6.4552441481174117E-02 7.2358734687557828E-03
|
|
0.0000000000000000E+00 0.0000000000000000E+00 7.2358734687557828E-03
|
|
-8.1129597061055316E-04
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -6.5868371788571327E+00"/>
|
|
<lamb_shielding shielding=" 3.7727127781672144E-04"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Na 11
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
|
|
3 3 0 0 0 0
|
|
3 0 1
|
|
3 1 0
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
v
|
|
v
|
|
1
|
|
1.6 1.4 1.6 1.6
|
|
n
|
|
n
|
|
Vanderbilt
|
|
bessel
|
|
1.6
|
|
1.6
|
|
1.5
|
|
1.5
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|