mirror of https://github.com/abinit/abinit.git
16826 lines
1.2 MiB
16826 lines
1.2 MiB
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Sn" Z="50.00" core="36.00" valence="14.00"/>
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<pw_ecut low="10.00" medium="12.00" high="17.50"/>
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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 02/18/2016, 16:06:59.460
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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=" 6.44957822029530143E+03" xc=" -1.64762443462434248E+02"
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electrostatic=" -1.24620181133514434E+04" total=" -6.17720233651856597E+03"/>
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<core_energy kinetic=" 6.32151942205575688E+03"/>
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<paw_radius rc=" 2.5108639841"/>
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<valence_states>
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<state n=" 5" l="0" f=" 2.0000000E+00" rc=" 2.2125538094" e="-3.8767816E-01" id= "Sn1"/>
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<state l="0" rc=" 2.0022959813" e=" 1.0000000E+00" id= "Sn2"/>
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<state n=" 5" l="1" f=" 2.0000000E+00" rc=" 2.5108639841" e="-1.3576403E-01" id= "Sn3"/>
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<state l="1" rc=" 2.5108639841" e=" 1.7500000E+00" id= "Sn4"/>
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<state n=" 4" l="2" f=" 1.0000000E+01" rc=" 1.7999952284" e="-9.4956597E-01" id= "Sn5"/>
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<state l="2" rc=" 1.7999952284" e=" 5.0000000E-01" id= "Sn6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.3312878339954038E-04" d=" 6.6564391699770187E-03" istart="0" iend=" 1999" id="log1">
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<values>
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7.5910880011284569E-11 6.5446022594556081E-11 5.6373356998351223E-11
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1.1957006248268391E-16 9.4960051464331927E-17 7.5306760468240471E-17
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2.9353977949825705E-17 2.3108357055317220E-17 1.8164358732698246E-17
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2.1654993246092747E-39 1.2290129636384925E-39
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</pseudo_valence_density>
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Sn1" grid="log1">
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</ae_partial_wave>
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</ae_partial_wave>
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</pseudo_partial_wave>
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<projector_function state= "Sn5" grid="log1">
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|
|
0.0000000000000000E+00 -6.3434288038117392E-01 2.8957070412233343E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 2.8957070412233343E-01 -1.4707368495777917E-01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -1.4994498410053779E+02"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Sn 50
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2000
|
|
5 5 4 0 0 0
|
|
5 1 2
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
c
|
|
c
|
|
v
|
|
c
|
|
v
|
|
2
|
|
2.5 1.4 2.4 1.4
|
|
y
|
|
2.
|
|
n
|
|
y
|
|
3.5
|
|
n
|
|
y
|
|
1.0
|
|
n
|
|
custom polynom2 7 10. vanderbiltortho besselshape
|
|
3 0.0 ultrasoft
|
|
2.2
|
|
2.0
|
|
2.5
|
|
2.5
|
|
1.8
|
|
1.8
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|