mirror of https://github.com/abinit/abinit.git
14128 lines
1003 KiB
XML
14128 lines
1003 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<!-- PAW-XML specification: http://esl.cecam.org/Paw-xml -->
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<!-- PAW atomic dataset for P -->
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<!-- Atompaw 4.2.0.4
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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 07/12/2024, 07:00:20.650
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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="P" Z="15.00" core="10.00" valence="5.00"/>
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<xc_functional type="GGA" name="PBE"/>
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<generator type="scalar-relativistic" name="atompaw-4.2.0.4" orthogonalisation="gramschmidt"/>
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<ae_energy kinetic=" 3.42972782346368263E+02" xc=" -2.29923334274359021E+01"
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electrostatic=" -6.61882612731815129E+02" total=" -3.41902163812882748E+02"/>
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<core_energy kinetic=" 3.34419213235825396E+02"/>
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<paw_radius rc=" 1.90690075366184"/>
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<valence_states>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.9069007537" e="-5.1336418E-01" id= "P1"/>
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<state l="0" rc=" 1.9069007537" e=" 1.5000000E+00" id= "P2"/>
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<state n=" 3" l="1" f=" 3.0000000E+00" rc=" 1.9069007537" e="-2.0237179E-01" id= "P3"/>
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<state l="1" rc=" 1.9069007537" e=" 1.7500000E+00" id= "P4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.0634468329571889E-04" d=" 6.0951702494357832E-03" istart="0" iend=" 2000" id="log1">
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<values>
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0.0000000000000000E+00 2.4843034596970129E-06 4.9837954131373826E-06
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7.4985687194849478E-06 1.0028716805624481E-05 1.2574333669632440E-05
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1.5135513884269368E-05 1.7712352600492961E-05 2.0304945550993508E-05
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2.2913389053749902E-05 2.5537780015608747E-05 2.8178215935883781E-05
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3.0834794909978644E-05 3.3507615633031047E-05 3.6196777403579313E-05
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3.8902380127251563E-05 4.1624524320477382E-05 4.4363311114221992E-05
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4.7118842257743420E-05 4.9891220122372797E-05 5.2680547705317234E-05
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5.5486928633486511E-05 5.8310467167343041E-05 6.1151268204774956E-05
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6.4009437284993538E-05 6.6885080592453806E-05 6.9778304960799813E-05
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7.2689217876833106E-05 7.5617927484506356E-05 7.8564542588941132E-05
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8.1529172660469741E-05 8.4511927838702643E-05 8.7512918936619722E-05
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9.0532257444687767E-05 9.3570055535002012E-05 9.6626426065453500E-05
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</pseudo_core_density>
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</projector_function>
|
|
<kinetic_energy_differences>
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|
1.7308026796923084E+00 -1.6814175496765829E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -1.6814175496765829E+00 3.3074638293433878E+01
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1.9994209261395454E+01
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|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-9.4568590474321285E-02 2.3578592509816369E-02 0.0000000000000000E+00
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|
0.0000000000000000E+00 2.3578592509816369E-02 -5.5522752897709060E-01
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 -5.6261717581859036E-02 -2.3211297974854134E-01
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0.0000000000000000E+00 0.0000000000000000E+00 -2.3211297974854134E-01
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|
-2.6228674479112581E+00
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|
</exact_exchange_X_matrix>
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|
<exact_exchange core-core=" -2.0853443388426683E+01"/>
|
|
<lamb_shielding shielding=" 9.0878834303683928E-04"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
P 15
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 2001
|
|
3 3 0 0 0 0
|
|
3 1 3
|
|
0 0 0
|
|
c
|
|
c
|
|
v
|
|
c
|
|
v
|
|
1
|
|
1.9 1.6 1.6 1.0
|
|
y
|
|
3.0
|
|
n
|
|
y
|
|
3.5
|
|
n
|
|
custom rrkj
|
|
2 0.0
|
|
1.9
|
|
1.9
|
|
1.9
|
|
1.9
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|