mirror of https://github.com/abinit/abinit.git
12787 lines
907 KiB
XML
12787 lines
907 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="P" Z="15.00" core="10.00" valence="5.00"/>
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<pw_ecut low="10.00" medium="15.00" high="20.00"/>
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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, 15:01:15.599
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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=" 3.42972782627024401E+02" xc=" -2.29923334318694330E+01"
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electrostatic=" -6.61882613020715326E+02" total=" -3.41902163825559683E+02"/>
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<core_energy kinetic=" 3.34419213520277935E+02"/>
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<paw_radius rc=" 1.9069007537"/>
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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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</blochl_local_ionic_potential>
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<ae_partial_wave state= "P1" grid="log1">
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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</projector_function>
|
|
<kinetic_energy_differences>
|
|
1.7308026780049557E+00 -1.6814175920799141E+00 0.0000000000000000E+00
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|
0.0000000000000000E+00 -1.6814175920799141E+00 3.3074638790599572E+01
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|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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|
0.0000000000000000E+00 8.4508629848214012E-01 2.3694874790540039E+00
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|
0.0000000000000000E+00 0.0000000000000000E+00 2.3694874790540039E+00
|
|
1.9994209338935320E+01
|
|
</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-9.4568590336925260E-02 2.3578596142223393E-02 0.0000000000000000E+00
|
|
0.0000000000000000E+00 2.3578596142223393E-02 -5.5522752988939517E-01
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|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
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|
0.0000000000000000E+00 -5.6261717552200052E-02 -2.3211297869386918E-01
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|
0.0000000000000000E+00 0.0000000000000000E+00 -2.3211297869386918E-01
|
|
-2.6228674496054620E+00
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -2.0853443389103610E+01"/>
|
|
<!-- 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 1.7
|
|
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>
|