mirror of https://github.com/abinit/abinit.git
12649 lines
898 KiB
XML
12649 lines
898 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="As" Z="33.00" core="18.00" valence="15.00"/>
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<pw_ecut low="10.00" medium="10.00" high="10.00"/>
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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 02/22/2016, 11:13:16.594
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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=" 2.30433799642171425E+03" xc=" -8.36057673838496527E+01"
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electrostatic=" -4.48153876905638481E+03" total=" -2.26080654001852872E+03"/>
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<core_energy kinetic=" 2.12270382896352885E+03"/>
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<paw_radius rc=" 2.1039191166"/>
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<valence_states>
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<state n=" 4" l="0" f=" 2.0000000E+00" rc=" 2.1039191166" e="-5.3265327E-01" id= "As1"/>
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<state l="0" rc=" 2.1039191166" e=" 1.0000000E+00" id= "As2"/>
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<state n=" 4" l="1" f=" 3.0000000E+00" rc=" 2.1039191166" e="-1.9091332E-01" id= "As3"/>
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<state l="1" rc=" 2.1039191166" e=" 1.0000000E+00" id= "As4"/>
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<state n=" 3" l="2" f=" 1.0000000E+01" rc=" 2.1039191166" e="-1.4936966E+00" id= "As5"/>
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<state l="2" rc=" 2.1039191166" e=" 0.0000000E+00" id= "As6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 2.5579036841475903E-04" d=" 8.4410821576870482E-03" istart="0" iend=" 1499" id="log1">
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<values>
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</pseudo_valence_density>
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</ae_partial_wave>
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</pseudo_partial_wave>
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</ae_partial_wave>
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<pseudo_partial_wave state= "As6" grid="log1">
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</exact_exchange_X_matrix>
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<exact_exchange core-core=" -6.4011364263815835E+01"/>
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<!-- Program: atompaw - input data follows:
|
|
As 33 ! Definition of material
|
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XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 1500
|
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4 4 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
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4 1 3
|
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3 2 10.0
|
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0 0 0
|
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c
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c
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c
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v
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c
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c
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v
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|
v
|
|
2 ! Max. l for partial waves basis
|
|
2.1 1.7 2.1 2.1 ! r_PAW radius
|
|
y ! Do we add an additional s partial wave ? no
|
|
2.0
|
|
n
|
|
y
|
|
2.0
|
|
n
|
|
y
|
|
0.0 ! Do we add an additional p partial wave ? no
|
|
n ! Do we add an additional d partial wave ? no
|
|
custom polynom2 7 10.0 vanderbiltortho besselshape ! Scheme for PS partial waves and projectors
|
|
3 2.0 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
2.1 ! r_c matching radius for first s partial wav
|
|
2.1 ! r_c matching radius for second s partial wave
|
|
2.1 ! r_c matching radius for first p partial wave
|
|
2.1
|
|
2.1
|
|
2.1 ! r_c matching radius for second p partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
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|
</paw_dataset>
|