mirror of https://github.com/abinit/abinit.git
2059 lines
144 KiB
XML
2059 lines
144 KiB
XML
<?xml version="1.0"?>
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<paw_setup version="0.7">
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<!-- All-electron core wavefunctions for Si -->
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<!-- Atompaw 4.1.1.0
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Core orbitals generated on 12/19/2020, 00:27:06.950
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Energy units=Hartree, length units=bohr
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The input file is available at the end of this file
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-->
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<atom symbol="Si" Z="14.00" core="2.00"/>
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<xc_functional type="LDA" name="PW"/>
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<generator type="scalar-relativistic" name="atompaw">
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</generator>)
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<core_states>
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<state n=" 1" l="0" f=" 2.0000000E+00" e="-6.5357279E+01" id= "Si_core1"/>
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</core_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.3309254207421976E-04" d=" 6.0632955890390769E-03" istart="0" iend=" 2000" id="log1"/>
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<values>
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0.0000000000000000E+00 2.6339452248088373E-06 5.2839093526770813E-06
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7.9499898060011619E-06 1.0632284599672307E-05 1.3330892344680660E-05
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1.6045912251739853E-05 1.8777444134935260E-05 2.1525588415392628E-05
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2.4290446124970553E-05 2.7072118909974502E-05 2.9870709034893729E-05
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3.2686319386160970E-05 3.5519053475934838E-05 3.8369015445905309E-05
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4.1236310071122440E-05 4.4121042763848337E-05 4.7023319577432219E-05
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4.9943247210209679E-05 5.2880933009424963E-05 5.5836484975177678E-05
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5.8810011764393219E-05 6.1801622694817476E-05 6.4811427749035628E-05
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6.7839537578515284E-05 7.0886063507675192E-05 7.3951117537976934E-05
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7.7034812352043375E-05 8.0137261317800781E-05 8.3258578492646779E-05
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8.6398878627643564E-05 8.9558277171736475E-05 9.2736890275998607E-05
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9.5934834797900423E-05 9.9152228305606315E-05 1.0238918908229673E-04
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</derivatives>
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</ae_core_wavefunction>
|
|
<!-- Program: atompaw - input data follows:
|
|
Si 14
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
3 3 0 0 0 0
|
|
3 1 2
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
v
|
|
v
|
|
1
|
|
1.6 1.4 1.55 1.2
|
|
y
|
|
2.5
|
|
n
|
|
y
|
|
4.5
|
|
n
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape
|
|
2 -1.0 ultrasoft
|
|
1.6
|
|
1.6
|
|
1.6
|
|
1.6
|
|
1.6
|
|
1.6
|
|
XMLOUT
|
|
prtcorewf
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_setup>
|