mirror of https://github.com/abinit/abinit.git
5108 lines
360 KiB
XML
5108 lines
360 KiB
XML
<?xml version="1.0" encoding="UTF-8"?>
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<paw_dataset version="0.7">
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<atom symbol="N" Z="7.00" core="2.00" valence="5.00"/>
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<pw_ecut low="17.50" medium="20.00" high="20.00"/>
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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 01/28/2016, 17:06:18.044
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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=" 5.43433539625922535E+01" xc=" -6.56636531280437108E+00" electrostatic=" -1.02230029160770087E+02" total=" -5.44530405109820634E+01"/>
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<core_energy kinetic=" 4.41177332058239458E+01"/>
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<paw_radius rc=" 1.2000000000"/>
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<valence_states>
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<state n=" 2" l="0" f=" 2.0000000E+00" rc=" 1.1062104886" e="-6.8290684E-01" id="N1"/>
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<state l="0" rc=" 1.1062104886" e=" 1.0000000E+00" id="N2"/>
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<state n=" 2" l="1" f=" 3.0000000E+00" rc=" 1.2000000000" e="-2.6054780E-01" id="N3"/>
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<state l="1" rc=" 1.1062104886" e=" 1.1000000E+00" id="N4"/>
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</valence_states>
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<radial_grid eq="r=a*(exp(d*i)-1)" a=" 1.9344026911447820E-03" d=" 1.3540818838013474E-02" istart="0" iend=" 786" id="log1">
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<values>
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1.1392721253285276E-09 8.7325113899072175E-10 6.6719793397615258E-10
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2.2817048171526632E-37 7.6705553655365201E-38 2.5416773615993481E-38
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3.6148705382554666E-45 9.5760300438014795E-46 2.4924252238554140E-46
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6.3723791578953906E-47 1.6000068447663242E-47 3.9443857243894308E-48
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1.2762750858478298E-52 2.6848095633014605E-53 5.5311206289344903E-54
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1.1156284456472983E-54
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</pseudo_valence_density>
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<zero_potential grid="log1" rc=" 1.2000000000000006">
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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=" -4.1064752509298277E+00"/>
|
|
<!-- Program: atompaw - input data follows:
|
|
N 7 ! Definition of material
|
|
XC_GGA_X_PBE+XC_GGA_C_PBE scalarrelativistic loggrid 476 80.0 1.20
|
|
2 2 0 0 0 0 ! Max. n per angular momentum: 4s 3p 3d
|
|
2 0 2.0
|
|
2 1 3.0
|
|
0 0 0
|
|
c
|
|
v
|
|
v
|
|
1 ! Max. l for partial waves basis
|
|
1.2 1.0 1.2 0.6 ! r_PAW radius
|
|
y
|
|
2.0
|
|
n
|
|
y !
|
|
2.2
|
|
n ! Do we add an additional d partial wave ? no
|
|
Vanderbilt ! Scheme for PS partial waves and projectors
|
|
2 3.5 ultrasoft ! Scheme for pseudopotential (l_loc=3, E_loc=0Ry)
|
|
1.1 ! r_c matching radius for first s partial wav
|
|
1.1 ! r_c matching radius for second s partial wave
|
|
1.2 ! r_c matching radius for first p partial wave
|
|
1.1 ! r_c matching radius for second p partial wave
|
|
XMLOUT
|
|
default
|
|
END
|
|
Program: atompaw - input end -->
|
|
</paw_dataset> |