/usr/share/abinit/psp/26fe.GGA.psml is in abinit-data 8.0.8-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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<psml version="0.8" energy_unit="hartree" length_unit="bohr">
<provenance creator="ONCVPSP-2.1.2+psml" date="2015-02-22">
<input-file name="oncvpsp-input">
# ATOM AND REFERENCE CONFIGURATION
# atsym z nc nv iexc psfile
Fe 26.00 3 4 4 psp8
#
# n l f energy (Ha)
1 0 2.00
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 6.00
4 0 2.00
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut
0 1.31 -3.46 4 7 9.20
1 1.36 -2.21 4 7 9.40
2 1.66 -0.28 4 7 9.40
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 1.11 0.00
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl
0 2 3.2606
1 2 2.1578
2 2 0.8000
#
# MODEL CORE CHARGE
# icmod, fcfact
1 0.05
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-24.00 12.00 0.02
#
# OUTPUT GRID
# rlmax, drl
6.00 0.01
#
# TEST CONFIGURATIONS
# ncnf
3
# nvcnf
# n l f
4
3 0 2.00
3 1 6.00
3 2 6.00
4 0 1.00
#
4
3 0 2.00
3 1 6.00
3 2 5.00
4 0 2.00
#
4
3 0 2.00
3 1 6.00
3 2 5.00
4 0 1.00
#
</input-file>
</provenance>
<header atomic-label="Fe" atomic-number="26." z-pseudo="16."
flavor="Hamann's oncvpsp" relativity="scalar" polarized="no"
core-corrections="yes">
<exchange-correlation>
<annotation oncvpsp-xc-code="4" oncvpsp-xc-type="GGA"
oncvpsp-xc-authors="Perdew-Burke-Ernzerhof" />
<libxc-info number-of-functionals="2">
<functional name="XC_GGA_X_PBE" type="XC_EXCHANGE" id="101" />
<functional name="XC_GGA_C_PBE" type="XC_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>
</header>
<grid npts="1230">
<annotation type="oncvpsp plus r=0" oncvpsp-npts="1229"
oncvpsp-r1="0.192307692308E-04" oncvpsp-factor="1.01200000000" />
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<pseudocore-charge matching-radius="0.610747955948"
number-of-continuous-derivatives="4"
annotation="Monotonic 8th-order polynomial with no linear term">
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</radfunc>
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</pseudopotential-operator>
</psml>
|