mirror of https://github.com/abinit/abinit.git
12646 lines
896 KiB
XML
12646 lines
896 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Fe" Z="26.00" core="10.00" valence="16.00"/>
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<pw_ecut low="12.00" medium="12.00" high="12.00"/>
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<xc_functional type="GGA" name="PBE"/>
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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 10/13/2015, 15:01:45.348
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by F. Jollet and M.Torrent
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JTH table v1.1
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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=" 1.28767947523980661E+03" xc=" -5.57396260816790061E+01"
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electrostatic=" -2.50441869930356552E+03" total=" -1.27247885014543408E+03"/>
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<core_energy kinetic=" 1.14775669315977302E+03"/>
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<paw_radius rc=" 2.1153157434"/>
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<valence_states>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 2.0126126692" e="-3.2883573E+00" id= "Fe1"/>
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<state n=" 4" l="0" f=" 1.0000000E+00" rc=" 2.0126126692" e="-1.5638272E-01" id= "Fe2"/>
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<state n=" 3" l="1" f=" 6.0000000E+00" rc=" 1.8068708301" e="-2.0449140E+00" id= "Fe3"/>
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<state l="1" rc=" 1.8068708301" e=" 1.7500000E+00" id= "Fe4"/>
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<state n=" 3" l="2" f=" 7.0000000E+00" rc=" 2.0126126692" e="-1.4018767E-01" id= "Fe5"/>
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<state l="2" rc=" 2.0126126692" e=" 1.0000000E+00" id= "Fe6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 3.1899154755203081E-04" d=" 8.2937802363528008E-03" istart="0" iend=" 1499" id="log1">
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<values>
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3.2179489593312808E-33 1.7985210644177788E-33 1.0006835961405067E-33
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8.9432891034698038E-41 4.3689133786948928E-41 2.1222782178127097E-41
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 2.1153157433524408">
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Fe1" grid="log1">
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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=" -4.0115110870639782E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Fe 26
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 1500
|
|
4 3 3 0 0 0
|
|
3 2 7
|
|
4 0 1
|
|
0 0 0
|
|
c
|
|
c
|
|
v
|
|
v
|
|
c
|
|
v
|
|
v
|
|
2
|
|
2.1 1.8 1.38 1.8
|
|
n
|
|
y
|
|
3.50
|
|
n
|
|
y
|
|
2.0
|
|
n
|
|
Vanderbilt
|
|
bessel
|
|
2.0
|
|
2.0
|
|
1.8
|
|
1.8
|
|
2.0
|
|
2.0
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|