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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
uuid="efcf49d0-76e4-11e7-7d38-5e31f97c6215"
xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="ONCVPSP-3.3.0+psml-3.3.0-72 (scalar-relativistic)"
date="2017-08-01">
<annotation action="semilocal-pseudopotential-generation"
action-cont="projectors-generation" />
<input-file name="oncvpsp-input">
<![CDATA[# atsym z nc nv iexc psfile
Fe 26.00 3 4 4 psp8
#
# n l f energy (Ha)
1 0 2.00 -2.5720573D+02
2 0 2.00 -3.0124388D+01
2 1 6.00 -2.5667700D+01
3 0 2.00 -3.4550911D+00
3 1 6.00 -2.2065345D+00
3 2 6.00 -2.7580112D-01
4 0 2.00 -1.9448241D-01
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.15 -3.46 3 7 9.90
1 1.10 -2.21 3 7 9.20
2 1.30 -0.28 3 7 11.80
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.10 0.00
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.2606
1 2 0.8000
2 2 0.8000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact, rcfact
3 3.00 1.70
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-24.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
0
# nvcnf
# n l f
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Fe" atomic-number="26" z-pseudo="16"
flavor="Hamann&apos;s oncvpsp" relativity="scalar" spin-dft="no"
core-corrections="yes">
<annotation pseudo-energy="-123.128918829" />
<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="16">
<shell n="3" l="s" occupation="2" />
<shell n="3" l="p" occupation="6" />
<shell n="3" l="d" occupation="6" />
<shell n="4" l="s" occupation="2" />
</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="0.192307692308E-04"
step="0.119285708653E-01" delta="0.500000000000E-02" rmax="44.2248135897" />
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<valence-charge total-charge="16" is-unscreening-charge="yes"
rescaled-to-z-pseudo="no">
<radfunc>
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