mirror of https://github.com/abinit/abinit.git
16819 lines
1.2 MiB
16819 lines
1.2 MiB
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<!-- PAW-XML specification: http://esl.cecam.org/Paw-xml -->
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<!-- PAW atomic dataset for Si -->
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<!-- Atompaw 4.1.1.0
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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 12/19/2020, 00:27:06.901
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The input file is available at the end of this file
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-->
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<atom symbol="Si" Z="14.00" core="2.00" valence="12.00"/>
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<xc_functional type="LDA" name="PW"/>
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<generator type="scalar-relativistic" name="atompaw-4.1.1.0" orthogonalisation="vanderbilt"/>
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<ae_energy kinetic=" 2.89249190320015146E+02" xc=" -1.95959903528603263E+01"
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electrostatic=" -5.58474784207054086E+02" total=" -2.88821584239899039E+02"/>
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<core_energy kinetic=" 1.84406506744367078E+02"/>
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<paw_radius rc=" 1.60149248785942"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.6014924879" e="-5.0987349E+00" id= "Si1"/>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.6014924879" e="-3.9979969E-01" id= "Si2"/>
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<state l="0" rc=" 1.6014924879" e=" 1.2500000E+00" id= "Si3"/>
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<state n=" 2" l="1" f=" 6.0000000E+00" rc=" 1.6014924879" e="-3.5135689E+00" id= "Si4"/>
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<state n=" 3" l="1" f=" 2.0000000E+00" rc=" 1.6014924879" e="-1.5298097E-01" id= "Si5"/>
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<state l="1" rc=" 1.6014924879" e=" 2.2500000E+00" id= "Si6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.3309254207421976E-04" d=" 6.0632955890390769E-03" istart="0" iend=" 2000" id="log1">
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<values>
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0.0000000000000000E+00 2.6339452248088373E-06 5.2839093526770813E-06
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7.9499898060011619E-06 1.0632284599672307E-05 1.3330892344680660E-05
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1.6045912251739853E-05 1.8777444134935260E-05 2.1525588415392628E-05
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2.4290446124970553E-05 2.7072118909974502E-05 2.9870709034893729E-05
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3.2686319386160970E-05 3.5519053475934838E-05 3.8369015445905309E-05
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1.5277714682337758E-41 8.8685362277486764E-42 5.1314604183266848E-42
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 1.6014924878594217">
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Si1" grid="log1">
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</ae_partial_wave>
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<pseudo_partial_wave state= "Si2" grid="log1">
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</pseudo_partial_wave>
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</ae_partial_wave>
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<kinetic_energy_differences>
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1.2727770442542619E+01 -4.0915598051637954E+00 -1.2210378212730493E+01
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</kinetic_energy_differences>
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|
<exact_exchange_X_matrix>
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1.5925884543398203E-01 -3.5570258246798776E-02 -2.3254217919773429E-01
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</exact_exchange_X_matrix>
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|
<exact_exchange core-core=" -8.4313315813905092E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Si 14
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
3 3 0 0 0 0
|
|
3 1 2
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
v
|
|
v
|
|
1
|
|
1.6 1.4 1.55 1.2
|
|
y
|
|
2.5
|
|
n
|
|
y
|
|
4.5
|
|
n
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape
|
|
2 -1.0 ultrasoft
|
|
1.6
|
|
1.6
|
|
1.6
|
|
1.6
|
|
1.6
|
|
1.6
|
|
XMLOUT
|
|
prtcorewf
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|