mirror of https://github.com/abinit/abinit.git
7646 lines
541 KiB
XML
7646 lines
541 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Ti" Z="22.00" core="10.00" valence="12.00"/>
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<pw_ecut low="10.00" medium="10.00" high="10.00"/>
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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, 15:39:57.063
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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=" 8.58355725752772287E+02" xc=" -4.01712137467216550E+01"
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electrostatic=" -1.66987041980167487E+03" total=" -8.51685907795626804E+02"/>
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<core_energy kinetic=" 7.89562616688473327E+02"/>
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<paw_radius rc=" 2.3000000000"/>
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<valence_states>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 2.3000000000" e="-2.1659522E+00" id= "Ti1"/>
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<state n=" 4" l="0" f=" 1.0000000E+00" rc=" 2.3000000000" e="-1.4238156E-01" id= "Ti2"/>
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<state n=" 3" l="1" f=" 6.0000000E+00" rc=" 2.1134938698" e="-1.3085456E+00" id= "Ti3"/>
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<state l="1" rc=" 2.1134938698" e=" 7.5000000E-01" id= "Ti4"/>
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<state n=" 3" l="2" f=" 3.0000000E+00" rc=" 2.1134938698" e="-7.6697486E-02" id= "Ti5"/>
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<state l="2" rc=" 2.1134938698" e=" 1.5000000E-01" id= "Ti6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 6.4047057767325838E-04" d=" 1.4090352708811683E-02" istart="0" iend=" 898" id="log1">
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<values>
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5.6501465713060123E-05 6.6391561471860198E-05 7.6421998575835334E-05
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4.7246495287266662E-13 3.3693916463443329E-13 2.3931785102759455E-13
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1.6928181022499565E-13 1.1924133261009961E-13 8.3636134370231014E-14
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5.8409235020357742E-14 4.0612387255146163E-14 2.8112160267404462E-14
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2.1554900041648262E-49 4.9782881669806886E-50 1.1268153306883597E-50
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2.4040573822740457E-53 4.8990422337327577E-54 9.7676018199844283E-55
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7.7499298454597188E-73 8.3881512745343381E-74
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 2.2999999999999980">
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Ti1" grid="log1">
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</pseudo_partial_wave>
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|
-8.6892556388641642E-02 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -5.3530649505577788E-02 -8.7567411345053403E-01
|
|
0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00
|
|
0.0000000000000000E+00 -8.7567411345053403E-01 -1.4325822735596700E+01
|
|
</exact_exchange_X_matrix>
|
|
<exact_exchange core-core=" -3.2993391704264255E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Ti 22 ! Definition of material
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 582 200.0 2.3
|
|
4 3 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
4 0 1.0
|
|
3 2 3.0
|
|
0 0 0
|
|
c
|
|
c
|
|
v
|
|
v
|
|
c
|
|
v
|
|
v
|
|
2 ! Max. l for partial waves basis
|
|
2.3 2.0 2.1 0.8 ! r_PAW radius
|
|
n ! Do we add an additional s partial wave ? no
|
|
y
|
|
1.5
|
|
n ! Do we add an additional p partial wave ? no
|
|
y ! Do we add an additional d partial wave ? yes
|
|
0.3 ! Reference energy for this new d partial wave (Ryd)
|
|
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 -0.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
2.3 ! r_c matching radius for first s partial wav
|
|
2.3 ! r_c matching radius for second s partial wave
|
|
2.1 ! r_c matching radius for first p partial wave
|
|
2.1 ! r_c matching radius for second p partial wave
|
|
2.1 ! r_c matching radius for first d partial wave
|
|
2.1 ! r_c matching radius for second d partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|