mirror of https://github.com/abinit/abinit.git
7846 lines
555 KiB
XML
7846 lines
555 KiB
XML
<?xml version="1.0"?>
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<paw_dataset version="0.7">
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<atom symbol="Cu" Z="29.00" core="10.00" valence="19.00"/>
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<pw_ecut low="15.00" medium="20.00" high="25.00"/>
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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, 15:40:19.410
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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=" 1.67613918709602194E+03" xc=" -6.49017062908917950E+01"
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electrostatic=" -3.26350099000078171E+03" total=" -1.65226350919566357E+03"/>
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<core_energy kinetic=" 1.45639875015342659E+03"/>
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<paw_radius rc=" 2.0222637088"/>
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<valence_states>
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<state n=" 3" l="0" f=" 2.0000000E+00" rc=" 1.8074103810" e="-4.1949554E+00" id= "Cu1"/>
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<state n=" 4" l="0" f=" 1.0000000E+00" rc=" 1.8074103810" e="-1.7854421E-01" id= "Cu2"/>
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<state n=" 3" l="1" f=" 6.0000000E+00" rc=" 2.0222637088" e="-2.6471383E+00" id= "Cu3"/>
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<state l="1" rc=" 2.0222637088" e=" 1.5000000E+00" id= "Cu4"/>
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<state n=" 3" l="2" f=" 1.0000000E+01" rc=" 2.0222637088" e="-1.9567345E-01" id= "Cu5"/>
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<state l="2" rc=" 2.0222637088" e=" 1.0000000E+00" id= "Cu6"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 4.8402583980240439E-04" d=" 1.4036749354269728E-02" istart="0" iend=" 922" id="log1">
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<values>
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2.0817691053541431E-05 2.7954021427262786E-05 3.5191229019548330E-05
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4.2530739803228987E-05 4.9973999908298546E-05 5.7522475906849454E-05
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6.5177655102037209E-05 7.2941045821128825E-05 8.0814177712693698E-05
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8.8798602047996254E-05 9.6895892026647914E-05 1.0510764308658066E-04
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1.1343547321840131E-04 1.2188102328419073E-04 1.3044595734080811E-04
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</blochl_local_ionic_potential>
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<ae_partial_wave state= "Cu1" grid="log1">
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</ae_partial_wave>
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</ae_partial_wave>
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<kinetic_energy_differences>
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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 core-core=" -4.5377528629118331E+01"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
Cu 29 ! Definition of material
|
|
XC_LDA_X+XC_LDA_C_PW scalarrelativistic loggrid 601 200.0 2.2 ! All-electrons calc.: GGA- log.grid with 700 pts
|
|
4 3 3 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
4 0 1
|
|
3 2 10
|
|
0 0 0 ! End of occupation section
|
|
c ! 1s: core state
|
|
c ! 2s: core state
|
|
v ! 3s: core state
|
|
v ! 4s: valence state
|
|
c ! 2p: core state ! 3p: core state
|
|
v ! 4p: valence state
|
|
v ! 3d: valence state
|
|
2 ! Max. l for partial waves basis
|
|
2.0 1.8 1.4 0.8 ! r_PAW radiusy ! Do we add an additional s pa
|
|
n
|
|
y
|
|
3.0
|
|
n ! Do we add an additional p partial wave ? no
|
|
y ! Do we add an additional d partial wave ? yes
|
|
2.0 ! Reference energy for this new d partial wave (Ryd)
|
|
n ! Do we add an additional d partial wave ? no
|
|
custom rrkj
|
|
3 0.0
|
|
1.8 ! r_c matching radius for second s partial wave
|
|
1.8
|
|
2.0 ! r_c matching radius for first p partial wave
|
|
2.0 ! r_c matching radius for second p partial wave
|
|
2.0 ! r_c matching radius for first d partial wave
|
|
2.0 ! r_c matching radius for second d partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset>
|