mirror of https://github.com/abinit/abinit.git
12785 lines
907 KiB
XML
12785 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="F" Z="9.00" core="2.00" valence="7.00"/>
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<pw_ecut low="17.50" medium="17.50" 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, 15:39:30.817
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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=" 9.89364608585461838E+01" xc=" -9.62881588158558976E+00"
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electrostatic=" -1.88496528804548660E+02" total=" -9.91888838275879294E+01"/>
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<core_energy kinetic=" 7.37219433803193738E+01"/>
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<paw_radius rc=" 1.4028860524"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.4028860524" e="-1.0895831E+00" id= "F1"/>
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<state l="0" rc=" 1.4028860524" e=" 1.0000000E+00" id= "F2"/>
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<state n=" 2" l="1" f=" 5.0000000E+00" rc=" 1.4028860524" e="-4.1509344E-01" id= "F3"/>
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<state l="1" rc=" 1.4028860524" e=" 1.0000000E+00" id= "F4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 6.5105301426407458E-04" d=" 5.8594771283766714E-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>
|
|
<kinetic_energy_differences>
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3.0814280694076124E+00 -5.3159190948151336E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -5.3159190948151336E+00 9.2156275763409976E+00
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1.9344547938023780E+01
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</kinetic_energy_differences>
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<exact_exchange_X_matrix>
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|
-9.3087431143993191E-02 1.5769543093092117E-01 0.0000000000000000E+00
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0.0000000000000000E+00 1.5769543093092117E-01 -2.6744451595261332E-01
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0.0000000000000000E+00 -4.4351341576201665E-02 1.2574275469800034E-01
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0.0000000000000000E+00 0.0000000000000000E+00 1.2574275469800034E-01
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-3.5690183189142238E-01
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|
</exact_exchange_X_matrix>
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|
<exact_exchange core-core=" -5.3174324282318564E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
F 9
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
2 2 0 0 0 0
|
|
2 1 5
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
1
|
|
1.4 1.2 1.4 1.2
|
|
y
|
|
2
|
|
n
|
|
y
|
|
2
|
|
n
|
|
VANDERBILT
|
|
2 1.0 ultrasoft
|
|
1.4
|
|
1.4
|
|
1.4
|
|
1.4
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|