mirror of https://github.com/abinit/abinit.git
12786 lines
908 KiB
XML
12786 lines
908 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="C" Z="6.00" core="2.00" valence="4.00"/>
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<pw_ecut low="12.00" medium="12.00" high="15.00"/>
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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, 15:39:27.374
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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=" 3.72354476336301587E+01" xc=" -4.72957354367216976E+00"
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electrostatic=" -6.99464710421216154E+01" total=" -3.74405969521635811E+01"/>
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<core_energy kinetic=" 3.14686998879347613E+01"/>
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<paw_radius rc=" 1.5073670273"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.4001346570" e="-5.0123533E-01" id= "C1"/>
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<state l="0" rc=" 1.4001346570" e=" 1.5000000E+00" id= "C2"/>
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<state n=" 2" l="1" f=" 2.0000000E+00" rc=" 1.5073670273" e="-1.9902924E-01" id= "C3"/>
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<state l="1" rc=" 1.5073670273" e=" 1.5000000E+00" id= "C4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 9.4548737315239002E-04" d=" 5.6729242389143399E-03" istart="0" iend=" 2000" id="log1">
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<values>
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</pseudo_valence_density>
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</projector_function>
|
|
<kinetic_energy_differences>
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|
1.2122826104046631E+00 -1.1720843240437624E+01 0.0000000000000000E+00
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0.0000000000000000E+00 -1.1720843240437624E+01 1.1029600816679023E+02
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2.2542027893787690E+01
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</kinetic_energy_differences>
|
|
<exact_exchange_X_matrix>
|
|
-5.7349912745116687E-02 5.4165733431182306E-01 0.0000000000000000E+00
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|
0.0000000000000000E+00 5.4165733431182306E-01 -5.1444866548406480E+00
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0.0000000000000000E+00 -2.3125744408607048E-02 1.4792998182853073E-01
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0.0000000000000000E+00 0.0000000000000000E+00 1.4792998182853073E-01
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-9.5465977847145489E-01
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|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -3.4620269938276840E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
C 6 ! Definition of material
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 2001
|
|
2 2 0 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
2 0 2.0
|
|
2 1 2.0
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
1 ! Max. l for partial waves basis
|
|
1.5 1.3 1.5 0.6 ! r_PAW radius
|
|
y
|
|
3.0
|
|
n
|
|
y !
|
|
3.0
|
|
n ! Do we add an additional d partial wave ? no
|
|
Vanderbilt
|
|
2 0.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
1.4 ! r_c matching radius for first s partial wav
|
|
1.4 ! r_c matching radius for second s partial wave
|
|
1.5 ! r_c matching radius for first p partial wave
|
|
1.5 ! r_c matching radius for second p partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|