<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.2" energy_unit="hartree" length_unit="bohr"
 uuid="6c6f2690-6b30-11ee-5448-0b71b98f8f6a"
 xmlns="http://esl.cecam.org/PSML/ns/1.2">
<provenance creator="METAPSP-1.0.0+psml-4.0.1-81 (non-relativistic)"
 date="2023-10-15">
<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
#   Cu  29.    3   4   3   upf
    Cu  29.    3   4   3   psml
#   Cu  29.    3   4   3   psp8
#
# n, l, f  (nc+nv lines)
    1    0    2.0
    2    0    2.0
    2    1    6.0
    3    0    2.0
    3    1    6.0
    3    2   10.0
    4    0    1.0
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    2
#
# l, rc, ep, ncon, nbas, qcut  (lmax+1 lines, l's must be in order)
    0    1.90    0.00    5    8    7.00
    1    2.10    0.00    5    8    8.00
    2    2.10    0.00    5    9    9.00
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
    4    5    1.9    0.0
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl  (lmax+1 lines, l's in order)
    0    2    1.50
    1    2    3.00
    2    2    1.00
#
# MODEL CORE CHARGE
# icmod, fcfact
    5    2.0  0.5
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
   -5.0  2.0  0.02
#
# OUTPUT GRID
# rlmax, drl
    6.0  0.01
#
# TEST CONFIGURATIONS
# ncnf
    3
#
#   nvcnf (repeated ncnf times)
#   n, l, f  (nvcnf lines, repeated follwing nvcnf's ncnf times)
    3
    3    0    2.0
    3    1    6.0
    3    2   10.0
#
    4
    3    0    2.0
    3    1    6.0
    3    2    9.0
    4    0    1.0
#
    3
    3    0    2.0
    3    1    6.0
    3    2    9.0
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Cu" atomic-number="29" z-pseudo="19"
 flavor="Hamann&apos;s oncvpsp" relativity="no" spin-dft="no"
 core-corrections="yes" meta-gga="yes">
<annotation pseudo-energy="0" cutoff_hint_low="26" cutoff_hint_normal="27"
 cutoff_hint_high="29" />
<exchange-correlation>
<annotation oncvpsp-xc-code="5" oncvpsp-xc-type="METAGGA -- Perdew" />
<libxc-info number-of-functionals="2">
<functional name="R2SCAN01 (MGGA)" type="exchange" id="645" />
<functional name="R2SCAN01 (MGGA)" type="correlation" id="642" />
</libxc-info>
</exchange-correlation>
<valence-configuration total-valence-charge="19">
<shell n="3" l="s" occupation="2" />
<shell n="3" l="p" occupation="6" />
<shell n="3" l="d" occupation="10" />
<shell n="4" l="s" occupation="1" />
</valence-configuration>
</pseudo-atom-spec>
<grid npts="1362">
<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="0.172413793103E-04"
 step="0.299550897980E-02" delta="0.500000000000E-02" rmax="44.8200906030" />
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</radfunc>
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<local-potential type="oncv-fit">
<radfunc>
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</psml>