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<psml version="1.1" energy_unit="hartree" length_unit="bohr"
uuid="90ed5050-7302-11e7-5555-74a3ff8d9fbb"
xmlns="http://esl.cecam.org/PSML/ns/1.1">
<provenance creator="ONCVPSP-3.3.0+psml-3.3.0-73 (scalar-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
Si 14 3 2 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 2.0
#
# PSEUDOPOTENTIAL AND OPTIMIZATION
# lmax
2
#
# l, rc, ep, ncon, nbas, qcut (lmax+1 lines, l's must be in order)
0 2.70 0.00 5 8 5.00
1 2.70 0.00 5 8 5.00
2 2.70 0.10 5 8 5.00
#
# LOCAL POTENTIAL
# lloc, lpopt, rc(5), dvloc0
4 5 2.7 0.0
#
# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs
# l, nproj, debl (lmax+1 lines, l's in order)
0 2 1.0
1 2 0.75
2 2 0.75
#
# MODEL CORE CHARGE
# icmod, fcfact
1 0.25
#
# LOG DERIVATIVE ANALYSIS
# epsh1, epsh2, depsh
-2.0 2.0 0.02
#
# OUTPUT GRID
# rlmax, drl
5.0 0.01
#
# TEST CONFIGURATIONS
# ncnf
3
#
# nvcnf (repeated ncnf times)
# n, l, f (nvcnf lines, repeated follwing nvcnf's ncnf times)
2
3 0 1.0
3 1 2.0
#
2
3 0 2.0
3 1 1.0
#
2
3 0 1.0
3 1 1.0
]]>
</input-file>
<!-- Cause a parsing error -->
</psml>
|
