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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
uuid="f9779cf0-6d4b-11e7-473a-881dadfddf14"
xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="ONCVPSP-3.3.0+psml-3.3.0-72 (scalar-relativistic)"
date="2017-07-20">
<annotation action="semilocal-pseudopotential-generation"
action-cont="projectors-generation" />
<input-file name="oncvpsp-input">
<![CDATA[# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Au 79.00 10 4 4 psp8
#
# n l f energy (Ha)
1 0 2.00 -2.9689259D+03
2 0 2.00 -5.2382240D+02
2 1 6.00 -4.5276778D+02
3 0 2.00 -1.2363496D+02
3 1 6.00 -1.0302982D+02
3 2 10.00 -8.1043341D+01
4 0 2.00 -2.6835014D+01
4 1 6.00 -2.0080111D+01
4 2 10.00 -1.1976524D+01
4 3 14.00 -2.9811722D+00
5 0 2.00 -3.9824911D+00
5 1 6.00 -2.1969621D+00
5 2 10.00 -2.5273402D-01
6 0 1.00 -2.1176023D-01
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
3
#
# l, rc, ep, ncon, nbas, qcut
0 1.45 -3.98 4 8 8.60
1 1.55 -2.20 4 8 8.40
2 1.55 -0.25 4 8 8.40
3 1.60 0.10 4 8 6.80
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 3 1.40 0.00
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.7707
1 2 2.5000
2 2 1.5000
3 1 1.5000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
3 5.00 1.37
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-14.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
5.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Au" atomic-number="79" z-pseudo="19"
flavor="Hamann&apos;s oncvpsp" relativity="scalar" spin-dft="no"
core-corrections="yes">
<annotation pseudo-energy="-137.776789948" />
<exchange-correlation>
<annotation oncvpsp-xc-code="4" oncvpsp-xc-type="GGA -- Perdew-Burke-Ernzerhof" />
<libxc-info number-of-functionals="2">
<functional name="Perdew, Burke &amp; Ernzerhof (GGA)" type="exchange" id="101" />
<functional name="Perdew, Burke &amp; Ernzerhof (GGA)" type="correlation"
id="130" />
</libxc-info>
</exchange-correlation>
<valence-configuration total-valence-charge="19">
<shell n="5" l="s" occupation="2" />
<shell n="5" l="p" occupation="6" />
<shell n="5" l="d" occupation="10" />
<shell n="6" l="s" occupation="1" />
</valence-configuration>
</pseudo-atom-spec>
<grid npts="457">
<annotation type="sampled from oncvpsp log grid"
recipe="r(i:1..N) = r1*exp(a*(i-1)) + r=0; resampled"
recipe-cont="r1: scale; a: step" scale="0.632911392405E-05"
step="0.119285708653E-01" delta="0.500000000000E-02" rmax="44.1367072872" />
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<valence-charge total-charge="19" is-unscreening-charge="yes"
rescaled-to-z-pseudo="no">
<radfunc>
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</psml>
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