mirror of https://github.com/abinit/abinit.git
8754 lines
621 KiB
XML
8754 lines
621 KiB
XML
<?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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<atom symbol="C" Z="6.00" core="2.00" valence="4.00"/>
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<xc_functional type="LDA" name="PW"/>
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<generator type="scalar-relativistic" name="atompaw-4.1.0.6" orthogonalisation="vanderbilt"/>
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<!-- Atompaw 4.1.0.6
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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 12/13/2020, 18:15:12.420
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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=" 3.72354476336231954E+01" xc=" -4.72957354367203919E+00"
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electrostatic=" -6.99464710421111135E+01" total=" -3.74405969521598649E+01"/>
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<core_energy kinetic=" 3.14686998879292226E+01"/>
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<paw_radius rc=" 1.50736702729138"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.4001346570" e="-5.0123533E-01" id= "C1"/>
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<state n=" 2" l="1" f=" 2.0000000E+00" rc=" 1.5073670273" e="-1.9902924E-01" id= "C2"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 9.4548737315239002E-04" d=" 5.6729242389143399E-03" istart="0" iend=" 2000" id="log1">
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<values>
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</pseudo_valence_density>
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</projector_function>
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|
<kinetic_energy_differences>
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1.2122826104530866E+00 0.0000000000000000E+00 0.0000000000000000E+00
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3.3297722945200786E-01
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</kinetic_energy_differences>
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|
<exact_exchange_X_matrix>
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|
-5.7349912745113099E-02 0.0000000000000000E+00 0.0000000000000000E+00
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-2.3125744408599852E-02
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</exact_exchange_X_matrix>
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|
<exact_exchange core-core=" -3.4620269938275108E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
C 6 ! Definition of material
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
2 2 0 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
2 0 2.0
|
|
2 1 2.0
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
1 ! Max. l for partial waves basis
|
|
1.5 1.3 1.5 0.6 ! r_PAW radius
|
|
n
|
|
n
|
|
Vanderbilt
|
|
2 0.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
1.4 ! r_c matching radius for s partial wave
|
|
1.5 ! r_c matching radius for p partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|