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Example programs and psml files
Example programs:
* normalize: Parses a PSML file and dumps the resulting `ps` object.
* show_psml: A program to parse a PSML file and extract
various kinds of information, with optional evaluation of radial
functions on a linear grid for later plotting.
* getz: A very simple example of extraction of a single piece of data
The psml files in this directory (which are not meant for production
work) have been created in a number of ways:
(ATOM is the pseudopotential generator formerly
distributed with Siesta.
See http://siesta-project.org/siesta/Pseudopotentials/)
(ONCVPSP is Don Hamann's pseudopotential generator.
Versions of ONCVPSP able to produce PSML files are available in
[Gitlab](https://gitlab.com/garalb/oncvpsp-psml/-/releases).)
(PSOP is a Vlocal and KB projector generator that
uses Siesta's classic approach. It is available in the master
version of Siesta.)
Ba.sc-ionic.psml : ATOM (dirac, sr+so semilocal pots)
Fe.spin.psml : ATOM (spin-pol, spin ave+diff sl pots)
Ba.sc-ionic-siesta-vnl.psml :
Si.tm2.nrl.vnl.psml:
Fe.spin-siesta-vnl.psml:
ATOM + Siesta's PSOP
(addition of projectors and Vlocal)
14_Si.psml : ONCVPSP (scalar-relativistic)
(with wavefunctions, '-w' option)
14_Si_UPF_r.psml : ONCVPSP (dirac, with lj-style projs)
(with wavefunctions, '-w' option)
52_Te_r.psml : ONCVPSP (dirac, with sr+so projs)
80_Hg.psml : ONCVPSP (scalar-relativistic)
83_Bi_r.psml : ONCVPSP (dirac, with sr+so AND lj projs)
(with command-line option '-r both')
80_Hg-siesta-vnl.psml: ONCVPSP + Siesta's PSOP
(replacement of Vlocal and KB projectors by
the Siesta flavored ones, built from the
semilocal potentials in the ONCVPSP file)
You can use the show_psml program to get information:
./show_psml [options] File.psml
./show_psml -h # for help
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