mirror of https://github.com/abinit/abinit.git
14811 lines
1.0 MiB
14811 lines
1.0 MiB
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Sn" Z="50.00" core="46.00" valence="4.00"/>
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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 10/13/2015, 15:02:46.017
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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=" 6.44957822028965529E+03" xc=" -1.64762443462106035E+02"
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electrostatic=" -1.24620181133459882E+04" total=" -6.17720233651843137E+03"/>
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<core_energy kinetic=" 6.44127435383074135E+03"/>
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<paw_radius rc=" 2.7016197082"/>
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<valence_states>
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<state n=" 5" l="0" f=" 2.0000000E+00" rc=" 2.7016197082" e="-3.8767816E-01" id= "Sn1"/>
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<state l="0" rc=" 2.7016197082" e=" 1.5000000E+00" id= "Sn2"/>
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<state n=" 5" l="1" f=" 2.0000000E+00" rc=" 2.7016197082" e="-1.3576403E-01" id= "Sn3"/>
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<state l="1" rc=" 2.7016197082" e=" 1.7500000E+00" id= "Sn4"/>
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<state l="2" rc=" 2.7016197082" e=" 0.0000000E+00" id= "Sn5"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.3312878339954038E-04" d=" 6.6564391699770187E-03" istart="0" iend=" 1999" id="log1">
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<values>
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1.1957006255320305E-16 9.4960051520730527E-17 7.5306760513281002E-17
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</pseudo_valence_density>
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Sn1" grid="log1">
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</ae_partial_wave>
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</ae_partial_wave>
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<pseudo_partial_wave state= "Sn5" 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
|
|
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>
|
|
2.4811565303612757E+00 -4.0778498260699454E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -4.0778498260699454E+00
|
|
5.6457028986766753E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
1.1226106443349551E+00 -3.2938783015474047E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -3.2938783015474047E+00
|
|
9.3241179765235636E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
2.8530139732145550E+00
|
|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-1.5112465450783580E-01 1.9894479067611937E-01 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 1.9894479067611937E-01
|
|
-3.1592447838913001E-01 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
-7.2053002405588096E-02 1.6609485466246554E-01 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 1.6609485466246554E-01
|
|
-4.6074556585256371E-01 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
-2.0635466636191782E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -1.6139108423778751E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Sn 50
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2000
|
|
5 5 4 0 0 0
|
|
5 1 2
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
2
|
|
2.7 2.1 2.3 1.9
|
|
y
|
|
3.
|
|
n
|
|
y
|
|
3.5
|
|
n
|
|
y
|
|
0.0
|
|
n
|
|
Vanderbilt
|
|
bessel
|
|
2.7
|
|
2.7
|
|
2.7
|
|
2.7
|
|
2.7
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|