mirror of https://github.com/abinit/abinit.git
12794 lines
907 KiB
XML
12794 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="I" Z="53.00" core="46.00" valence="7.00"/>
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<pw_ecut low="10.00" medium="10.00" high="10.00"/>
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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, 15:02:56.921
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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=" 7.46994766897580394E+03" xc=" -1.81008808164594711E+02"
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electrostatic=" -1.44053358068737543E+04" total=" -7.11639694606252306E+03"/>
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<core_energy kinetic=" 7.44745833767285421E+03"/>
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<paw_radius rc=" 2.3002227126"/>
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<valence_states>
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<state n=" 5" l="0" f=" 2.0000000E+00" rc=" 2.3002227126" e="-6.3971311E-01" id= "I1"/>
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<state l="0" rc=" 2.3002227126" e=" 1.5000000E+00" id= "I2"/>
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<state n=" 5" l="1" f=" 5.0000000E+00" rc=" 2.3002227126" e="-2.6040395E-01" id= "I3"/>
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<state l="1" rc=" 2.3002227126" e=" 1.7500000E+00" id= "I4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.2610480189742380E-04" d=" 6.6835545005634609E-03" istart="0" iend=" 1999" 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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</projector_function>
|
|
<kinetic_energy_differences>
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|
4.0245710372207260E+00 -6.3519486300536325E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -6.3519486300536325E+00 9.0330057739566723E+00
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0.0000000000000000E+00 0.0000000000000000E+00 -6.9459848676109992E+00
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|
2.1310877716285553E+01
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|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-1.9238273607927897E-01 2.6519377258967969E-01 0.0000000000000000E+00
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|
0.0000000000000000E+00 2.6519377258967969E-01 -4.0512029753363249E-01
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -1.1034565597441151E-01 3.0257212633541897E-01
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0.0000000000000000E+00 0.0000000000000000E+00 3.0257212633541897E-01
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|
-9.0772394184628147E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -1.7585465787735467E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
I 53
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2000
|
|
5 5 4 0 0 0
|
|
5 1 5
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
2
|
|
2.3 2.1 2.0 1.9
|
|
y
|
|
3.
|
|
n
|
|
y
|
|
3.5
|
|
n
|
|
n
|
|
Vanderbilt
|
|
2 0.0 ultrasoft
|
|
2.3
|
|
2.3
|
|
2.3
|
|
2.3
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|