mirror of https://github.com/abinit/abinit.git
12784 lines
907 KiB
XML
12784 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Be" Z="4.00" core="0.00" valence="4.00"/>
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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 03/08/2018, 14:43:35.580
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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=" 1.43168480069526929E+01" xc=" -2.51466309750222550E+00"
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electrostatic=" -2.62514869241145838E+01" total=" -1.44493020146641413E+01"/>
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<core_energy kinetic=" 0.00000000000000000E+00"/>
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<paw_radius rc=" 1.6072758793"/>
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<valence_states>
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<state n=" 1" l="0" f=" 2.0000000E+00" rc=" 1.3045287852" e="-3.8567193E+00" id= "Be1"/>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.3045287852" e="-2.0580353E-01" id= "Be2"/>
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<state n=" 2" l="1" f=" 0.0000000E+00" rc=" 1.6072758793" e="-7.7174447E-02" id= "Be3"/>
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<state l="1" rc=" 1.6072758793" e=" 1.5000000E+00" id= "Be4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.3717169793980562E-03" d=" 5.4868679175922247E-03" istart="0" iend=" 2000" id="log1">
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<values>
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</pseudo_valence_density>
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</blochl_local_ionic_potential>
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</pseudo_partial_wave>
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</projector_function>
|
|
<kinetic_energy_differences>
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|
5.9780741596543452E+00 -1.4895877661872445E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -1.4895877661872445E+00 3.7336436303856646E-01
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 2.6605907137713231E-02 8.4172839697177904E-01
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0.0000000000000000E+00 0.0000000000000000E+00 8.4172839697177904E-01
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2.6575620379046818E+01
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</kinetic_energy_differences>
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|
<exact_exchange_X_matrix>
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00
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</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" 0.0000000000000000E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Be 4
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
2 2 0 0 0 0
|
|
2 0 2
|
|
2 1 0
|
|
0 0 0
|
|
v
|
|
v
|
|
v
|
|
1
|
|
1.6 1.4 1.6 1.6
|
|
n
|
|
y
|
|
3.0
|
|
n
|
|
VANDERBILT
|
|
2 -1.0
|
|
1.3
|
|
1.3
|
|
1.6
|
|
1.6
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|