File: 83_Bi_r.psml

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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
 uuid="54717520-7302-11e7-5aef-5641bfdecb3f"
 xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="ONCVPSP-3.3.0+psml-3.3.0-73 (fully-relativistic)"
 date="2017-07-27">
<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
    Bi  83.0  12   3 -101130   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    2.0
    4    1    6.0
    4    2   10.0
    4    3   14.0
    5    0    2.0
    5    1    6.0
    5    2   10.0
    6    0    2.0
    6    1    3.0
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
    3
#
# l, rc, ep, ncon, nbas, qcut  (lmax+1 lines, l's must be in order)
    0    3.00    0.00    4    7    4.00
    1    3.00    0.00    4    7    4.00
    2    2.50    0.00    4    8    6.00
    3    3.00    0.25    4    8    5.00
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
    4    3    2.5    0.0
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl  (lmax+1 lines, l's in order)
    0    2    1.00
    1    2    1.00
    2    2    1.20
    3    2    1.00
#
# MODEL CORE CHARGE
# icmod, fcfact
    1    0.25
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
   -2.0  3.0  0.02
#
# OUTPUT GRID
# rlmax, drl
    7.0  0.01
#
# TEST CONFIGURATIONS
# ncnf
    3
#
#   nvcnf (repeated ncnf times)
#   n, l, f  (nvcnf lines, repeated follwing nvcnf's ncnf times)
    3
    5    2   10.0
    6    0    1.0
    6    1    3.0
#
    3
    5    2   10.0
    6    0    2.0
    6    1    2.0
#
    3
    5    2   10.0
    6    0    1.0
    6    1    2.0
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Bi" atomic-number="83" z-pseudo="15"
 flavor="Hamann&apos;s oncvpsp" relativity="dirac" spin-dft="no"
 core-corrections="yes">
<annotation pseudo-energy="-68.8914441124" />
<exchange-correlation>
<annotation oncvpsp-xc-code="-101130" oncvpsp-xc-type="libxc-interface" />
<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="15">
<shell n="5" l="d" occupation="10" />
<shell n="6" l="s" occupation="2" />
<shell n="6" l="p" occupation="3" />
</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="0.602409638554E-05"
 step="0.119285708653E-01" delta="0.500000000000E-02" rmax="44.0626872033" />
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</grid>
<valence-charge total-charge="15" is-unscreening-charge="yes"
 rescaled-to-z-pseudo="no">
<radfunc>
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