mirror of https://github.com/abinit/abinit.git
5725 lines
404 KiB
XML
5725 lines
404 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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<xc_functional type="GGA" name="PBE"/>
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<generator type="scalar-relativistic" name="atompaw-4.0.0.10"/>
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<!-- Atompaw 4.0.0.10
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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 10/22/2014, 12:03:11.388
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by F. Jollet and M.Torrent
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JTH table v0.2
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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=" 3.76641721268826046E+01" xc=" -5.07784587970782297E+00"
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electrostatic=" -7.03511395554217529E+01" total=" -3.77648133082470352E+01"/>
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<core_energy kinetic=" 3.19190846632019074E+01"/>
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<paw_radius rc=" 1.5131661232"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.5131661232" e="-5.0533475E-01" id= "C1"/>
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<state l="0" rc=" 1.5131661232" e=" 1.5000000E+00" id= "C2"/>
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<state n=" 2" l="1" f=" 2.0000000E+00" rc=" 1.5131661232" e="-1.9423792E-01" id= "C3"/>
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<state l="1" rc=" 1.5131661232" 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=" 2.0016092784093747E-03" d=" 1.2009655670456247E-02" istart="0" iend=" 883" id="log1">
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<values>
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<kinetic_energy_differences>
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2.7111386833407632E+01
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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_X_matrix>
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-8.5231063024960252E-01
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</exact_exchange_X_matrix>
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<exact_exchange core-core=" -3.4877129075586568E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
C 6 ! Definition of material
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 555 80.0 1.55 ! All-electrons calc.: GGA- log.grid with 700 pts
|
|
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 1.5 1.5 0.6 ! r_PAW radius
|
|
y
|
|
3.0
|
|
n
|
|
y !
|
|
3.0
|
|
n ! Do we add an additional d partial wave ? no
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape ! Scheme for PS partial waves and projectors
|
|
2 0.0 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
1.5 ! r_c matching radius for first s partial wav
|
|
1.5 ! 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>
|