mirror of https://github.com/abinit/abinit.git
12649 lines
910 KiB
XML
12649 lines
910 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Sr" Z="38.00" core="28.00" valence="10.00"/>
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<pw_ecut low="10.00" medium="10.00" high="10.00"/>
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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, 15:40:41.482
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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=" 3.25561222064077901E+03" xc=" -1.01237527980460300E+02"
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electrostatic=" -6.33010478127439364E+03" total=" -3.17573008861406925E+03"/>
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<core_energy kinetic=" 3.20830238130174439E+03"/>
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<paw_radius rc=" 2.2066996720"/>
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<valence_states>
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<state n=" 4" l="0" f=" 2.0000000E+00" rc=" 1.8136189267" e="-1.4665419E+00" id= "Sr1"/>
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<state n=" 5" l="0" f=" 1.0000000E+00" rc=" 1.8136189267" e="-1.2543241E-01" id= "Sr2"/>
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<state n=" 4" l="1" f=" 6.0000000E+00" rc=" 2.0090788489" e="-8.0574007E-01" id= "Sr3"/>
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<state l="1" rc=" 2.0090788489" e=" 1.0000000E+00" id= "Sr4"/>
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<state n=" 4" l="2" f=" 1.0000000E+00" rc=" 2.2066996720" e="-3.6887208E-02" id= "Sr5"/>
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<state l="2" rc=" 2.2066996720" e=" 1.0000000E+00" id= "Sr6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 2.2442991017994251E-04" d=" 8.5283365868378154E-03" istart="0" iend=" 1499" id="log1">
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<values>
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</pseudo_valence_density>
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<kinetic_energy_differences>
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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=" -9.7951517729178534E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Sr 38 ! Definition of material
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 1500 ! All-e
|
|
5 4 4 0 0 0 ! Max. n per angular momentum: 4s 3p
|
|
5 0 1.0
|
|
4 2 1.0
|
|
0 0 0
|
|
c
|
|
c
|
|
c
|
|
v
|
|
v
|
|
c
|
|
c
|
|
v
|
|
c
|
|
v
|
|
2 ! Max. l for partial waves basis
|
|
2.2 1.8 2.2 1.2 ! r_PAW radius
|
|
n
|
|
y
|
|
2.0
|
|
n
|
|
y
|
|
2.0
|
|
n ! Do we add an additional d partial
|
|
custom polynom2 4 10.0 vanderbiltortho ! Scheme for PS partial waves and
|
|
3 0.0 ultrasoft ! Scheme for pseudopotent
|
|
1.8 ! r_c matching radius for first s p
|
|
1.8 ! r_c matching radius for second s p
|
|
2.0 ! r_c matching radius for first p p
|
|
2.0 ! r_c matching radius for second p p
|
|
2.2
|
|
2.2
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|