File: mgga.psml

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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.2" energy_unit="hartree" length_unit="bohr"
 uuid="9a938510-0b90-11ef-6085-e6d36ddc9cfb"
 xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="METAPSP-1.0.0+psml-4.0.1-81 (non-relativistic)"
 date="2024-05-06">
<annotation action="projectors-generation" />
<input-file name="oncvpsp-input">
<![CDATA[# ATOM AND REFERENCE CONFIGURATION
# atsym  z   nc   nv     iexc    psfile
  Nd 60.00   10    4       5      psml
#
#   n    l    f
    1    0    2.00
    2    0    2.00
    2    1    6.00
    3    0    2.00
    3    1    6.00
    3    2   10.00
    4    0    2.00
    4    1    6.00
    4    2   10.00
    4    3    3.00
    5    0    2.00
    5    1    6.00
    5    2    1.00
    6    0    2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
#   l,   rc,      ep,       ncon, nbas, qcut
    0   2.10000   0.00000    4    8   5.40000
    1   1.90000   0.00000    4    8   6.60000
    2   1.90000   0.00000    4    9   6.60000
    3   2.60000   0.75000    4    9   6.30000
#
# LOCAL POTENTIAL
# lloc, lpopt,  rc(5),   dvloc0
    4    5   1.90000      0.00000
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
    0    2   1.00000
    1    2   4.00000
    2    2   4.00000
    3    2   2.00000
#
# MODEL CORE CHARGE
# icmod, fcfact, rcfact
    5   3.00000   0.50000
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
   -3.00    5.00    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="Nd" atomic-number="60" z-pseudo="11"
 flavor="Hamann`s oncvpsp" relativity="no" spin-dft="no" core-corrections="yes"
 meta-gga="yes">
<annotation pseudo-energy="-16.3155615915" cutoff_hint_low="24"
 cutoff_hint_normal="30" cutoff_hint_high="43" />
<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="11">
<shell n="5" l="s" occupation="2" />
<shell n="5" l="p" occupation="6" />
<shell n="5" l="d" occupation="1" />
<shell n="6" l="s" occupation="2" />
</valence-configuration>
</pseudo-atom-spec>
<grid npts="1363">
<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="0.833333333333E-05"
 step="0.299550897980E-02" delta="0.500000000000E-02" rmax="44.8586502107" />
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</radfunc>
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</data>
</radfunc>
</valence-kinetic-energy-density>
<pseudocore-charge matching-radius="2.60591251857"
 number-of-continuous-derivatives="4">
<annotation
 model-charge-form="MGGA function adjusted by input data fcfact and rcfact" />
<radfunc>
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</radfunc>
</pseudocore-charge>
<pseudocore-kinetic-energy-density matching-radius="2.60591251857"
 number-of-continuous-derivatives="4">
<annotation
 model-tau-form="MGGA function adjusted by input data fcfact and rcfact" />
<radfunc>
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  0.000000000000E+00  0.000000000000E+00  0.000000000000E+00
</data>
</radfunc>
</pswf>
</pseudo-wave-functions>
</psml>