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<?xml version="1.0" encoding="UTF-8" ?>
<psml version="1.1" energy_unit="hartree" length_unit="bohr"
uuid="f8bb89e0-7654-11e7-5dfb-4c6b74ffc755"
xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance record-number="2" creator="psop-1.1" date="2017-07-31">
<annotation source-uuid="d8fe19e0-6eef-11e7-4f1b-23daefffc21a"
command-line="/Users/javier/Code/Launchpad/trunk-psml/Pseudo/vnl-operator/psop -K -o Si.psml Si.tm2.psml"
action="inserted-local-potential" action-cont="inserted-nonlocal-projectors" />
</provenance>
<provenance record-number="1" creator="ATM4.2.6" date="22-JUL-17">
<annotation action="semilocal-pseudopotential-generation" />
<input-file name="INP">
<![CDATA[#
# Pseudopotential generation for Silicon
# pg: simple generation
#
pg Silicon
tm2 3.0 # PS flavor, logder R
n=Si c=ca # Symbol, XC flavor,{ |r|s}
0.0 0.0 0.0 0.0 0.0 0.0
3 4 # norbs_core, norbs_valence
3 0 2.00 0.00 # 3s2
3 1 2.00 0.00 # 3p2
3 2 0.00 0.00 # 3d0
4 3 0.00 0.00 # 4f0
1.90 1.90 1.90 1.90 0.00 0.00
#
# Last line (above):
# rc(s) rc(p) rc(d) rc(f) rcore_flag rcore
#
#23456789012345678901234567890123456789012345678901234567890
]]>
</input-file>
</provenance>
<pseudo-atom-spec atomic-label="Si" atomic-number="14" z-pseudo="4"
flavor="Troullier-Martins" relativity="no" spin-dft="no" core-corrections="no">
<annotation pseudo-energy="-3.74607094364" />
<exchange-correlation>
<annotation atom-xc-code="ca" siesta-xc-type="LDA" siesta-xc-authors="CA" />
<libxc-info number-of-functionals="2">
<functional name="XC_LDA_X" type="XC_EXCHANGE" id="1" />
<functional name="XC_LDA_C_PZ" type="XC_CORRELATION" id="9" />
</libxc-info>
</exchange-correlation>
<valence-configuration total-valence-charge="4">
<shell n="3" l="s" occupation="2" />
<shell n="3" l="p" occupation="2" />
</valence-configuration>
</pseudo-atom-spec>
<grid npts="376">
<annotation type="sampled-log-atom"
recipe="r(i:1..N) = a*(exp(b*(i-1))-1); resampled"
recipe-cont="a: scale; b: step" scale="0.177053726905E-03"
step="0.125000000000E-01" delta="0.500000000000E-02" rmax="20" />
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