mirror of https://github.com/abinit/abinit.git
15691 lines
1.1 MiB
15691 lines
1.1 MiB
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="La" Z="57.00" core="46.00" valence="11.00"/>
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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 03/29/2016, 15:42:44.699
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by F. Jollet and M.Torrent
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JTH table v1.0
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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=" 8.97528711442397071E+03" xc=" -1.96640595156632600E+02"
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electrostatic=" -1.72655189961327887E+04" total=" -8.48687247686436240E+03"/>
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<core_energy kinetic=" 8.92066211550322078E+03"/>
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<paw_radius rc=" 2.5164715808"/>
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<valence_states>
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<state n=" 5" l="0" f=" 2.0000000E+00" rc=" 1.8025706902" e="-1.4358526E+00" id= "La1"/>
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<state n=" 6" l="0" f=" 2.0000000E+00" rc=" 1.8025706902" e="-1.4012890E-01" id= "La2"/>
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<state n=" 5" l="1" f=" 6.0000000E+00" rc=" 2.5164715808" e="-8.2606747E-01" id= "La3"/>
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<state l="1" rc=" 2.5164715808" e=" 1.5000000E+00" id= "La4"/>
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<state n=" 5" l="2" f=" 1.0000000E+00" rc=" 2.5164715808" e="-1.1774910E-01" id= "La5"/>
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<state l="2" rc=" 2.5164715808" e=" 1.0000000E+00" id= "La6"/>
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<state n=" 4" l="3" f=" 0.0000000E+00" rc=" 2.5164715808" e="-1.6852687E-01" id= "La7"/>
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<state l="3" rc=" 2.5164715808" e=" 5.0000000E-01" id= "La8"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.5402571915747155E-04" d=" 8.7794659919758784E-03" istart="0" iend=" 1499" 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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</ae_partial_wave>
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</pseudo_partial_wave>
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</ae_partial_wave>
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</ae_partial_wave>
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</projector_function>
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</kinetic_energy_differences>
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<exact_exchange_X_matrix>
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</exact_exchange_X_matrix>
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<exact_exchange core-core=" -1.9504280508152229E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
La 57
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 1500
|
|
6 5 5 4 0
|
|
5 2 1
|
|
4 3 0
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
v
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
v
|
|
v
|
|
3
|
|
2.5 2.3 2.25 2.5
|
|
n
|
|
y
|
|
3.0
|
|
n
|
|
y
|
|
2.
|
|
n
|
|
y
|
|
1.0
|
|
n
|
|
custom rrkj
|
|
bessel
|
|
1.8
|
|
1.8
|
|
2.5
|
|
2.5
|
|
2.5
|
|
2.5
|
|
2.5
|
|
2.5
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|