mirror of https://github.com/abinit/abinit.git
3464 lines
243 KiB
XML
3464 lines
243 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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<pw_ecut low="12.00" medium="12.00" high="15.00"/>
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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 08/29/2019, 13:53:56.791
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by F. Jollet and M.Torrent
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JTH table v2.0
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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=" 3.72354476336246307E+01" xc=" -4.72957354367190863E+00"
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electrostatic=" -6.99464710421125346E+01" total=" -3.74405969521597015E+01"/>
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<core_energy kinetic=" 3.14686998879308248E+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=" 1.3904024814" e="-5.0123533E-01" id= "C1"/>
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<state l="0" rc=" 1.3904024814" e=" 1.5000000E+00" id= "C2"/>
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<state n=" 2" l="1" f=" 2.0000000E+00" rc=" 1.5073670273" e="-1.9902924E-01" id= "C3"/>
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<state l="1" rc=" 1.5073670273" e=" 1.5000000E+00" id= "C4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 3.3742401991086247E-03" d=" 2.0145826871905321E-02" istart="0" iend=" 499" id="log1">
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<values>
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0.0000000000000000E+00 6.8666205259609720E-05 1.3872977628648245E-04
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2.1021914964675778E-04 2.8316334059421495E-04 3.5759195484663333E-04
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4.3353520060181080E-04 5.1102390079810450E-04 5.9008950562447883E-04
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6.7076410528513230E-04 7.5308044302388694E-04 8.3707192841362451E-04
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9.2277265091616567E-04 1.0102173937180949E-03 1.0994416478481441E-03
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1.1904816265818675E-03 1.2833742801394558E-03 1.3781573106826485E-03
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7.6783727197345087E+01 7.8346354205936180E+01
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</values>
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<derivatives>
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6.7976858875465690E-05 6.9360196358576507E-05 7.0771684930511319E-05
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</ae_partial_wave>
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</pseudo_partial_wave>
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<projector_function state= "C1" grid="log1">
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</LDA_minus_half_potential>
|
|
<!-- 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
|
|
y
|
|
3.0
|
|
n
|
|
y !
|
|
3.0
|
|
n ! Do we add an additional d partial wave ? no
|
|
Vanderbilt
|
|
2 0.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
1.4 ! r_c matching radius for first s partial wav
|
|
1.4 ! r_c matching radius for second s partial wave
|
|
1.5 ! r_c matching radius for first p partial wave
|
|
1.5 ! r_c matching radius for second p partial wave
|
|
XMLOUT
|
|
default withsplgrid 500
|
|
LDAM12
|
|
2.0
|
|
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 1.5
|
|
0 0 0
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|