mirror of https://github.com/abinit/abinit.git
11606 lines
821 KiB
XML
11606 lines
821 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Au" Z="79.00" core="68.00" valence="11.00"/>
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<pw_ecut low="15.00" medium="15.00" high="17.50"/>
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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, 15:42:06.776
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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=" 2.12604220854782543E+04" xc=" -3.51804372984496638E+02"
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electrostatic=" -3.99099832470063120E+04" total=" -1.90013655345125553E+04"/>
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<core_energy kinetic=" 2.11792392834056518E+04"/>
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<paw_radius rc=" 2.5000000000"/>
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<valence_states>
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<state n=" 6" l="0" f=" 1.0000000E+00" rc=" 2.5000000000" e="-2.2354008E-01" id= "Au1"/>
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<state l="0" rc=" 2.5000000000" e=" 1.3750000E+00" id= "Au2"/>
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<state n=" 6" l="1" f=" 0.0000000E+00" rc=" 2.5000000000" e="-3.2415701E-02" id= "Au3"/>
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<state l="1" rc=" 2.5000000000" e=" 2.2500000E+00" id= "Au4"/>
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<state n=" 5" l="2" f=" 1.0000000E+01" rc=" 2.5000000000" e="-2.6150086E-01" id= "Au5"/>
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<state l="2" rc=" 2.5000000000" e=" 5.0000000E-01" id= "Au6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.2544199865381880E-04" d=" 9.9099178936516846E-03" istart="0" iend=" 1372" id="log1">
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<values>
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2.0470386737096049E-61 5.3145725111556798E-62
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 2.4999999999999982">
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</ae_partial_wave>
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</ae_partial_wave>
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</ae_partial_wave>
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<pseudo_partial_wave state= "Au5" grid="log1">
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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 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 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 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 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 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 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 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00
|
|
</projector_function>
|
|
<kinetic_energy_differences>
|
|
2.2096593387990420E+00 -1.1069518766548782E+01 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
-1.1069518766548782E+01 5.7323590185213966E+01 0.0000000000000000E+00
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|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 5.8825488262579184E-01
|
|
-7.0843636157204894E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -7.0843636157204894E+00
|
|
8.9091031311844617E+01 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 7.0113305508212580E+00 -7.9526651338606689E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -7.9526651338606689E+00 -9.7930188831306164E-01
|
|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-8.3300437524940832E-02 3.7609821987119862E-01 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
3.7609821987119862E-01 -1.7934258797098550E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 -2.3769429895010880E-02
|
|
2.4719759016708037E-01 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 2.4719759016708037E-01
|
|
-2.8299955242042518E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -4.4942085724106362E-01 5.3754571462198419E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 5.3754571462198419E-01 -6.6934825865117620E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -3.4910959417617488E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Au 79
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 1000 100. 2.5
|
|
6 6 5 4 0 0
|
|
6 0 1
|
|
6 1 0
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
v
|
|
c
|
|
2
|
|
2.5 2.25 1.85 2.4
|
|
y
|
|
2.75
|
|
n
|
|
y
|
|
4.5
|
|
n
|
|
y
|
|
1.
|
|
n
|
|
custom rrkj vanderbiltortho
|
|
bessel
|
|
2.5
|
|
2.5
|
|
2.5
|
|
2.5
|
|
2.5
|
|
2.5
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|