Manual:External utilities:oct-run periodic table
From OctopusWiki
Contents |
NAME
oct-run_periodic_table - run octopus for atoms
SYNOPSIS
oct-run_periodic_table [ option ] ...
DESCRIPTION
This script is one of the octopus utilities.
Simple script to run octopus for all atoms in the periodic table for which pseudopoentials are available.
-h
- Show this message
-n
- Run in dry run mode (show what would be executed)
-s specie
- Run octopus for given specie.
-a
- Run octopus for all atoms
-r
- Do a restart, i.e. do not use fromScratch=yes.
-t temperature
- Run with electronic temperature.
-e no_states
- Use extra states
-x octopus_executable
-d defaults_file_for_pseudopotentials
The man pages of Octopus and of the auxiliary Octopus sub-programs (oct-something) are not intended to contain the documentation of the programs, but only their basic description. For where to find more documentation, see the SEE ALSO section below.
EXAMPLES
The following command would run the octopus_cmplx executable to calculate the He atom.
$ oct-run_periodic_table -s He -x octopus_cmplx
AUTHOR
Written by H. Appel.
REPORTING BUGS
Report bugs to <appel@physik.fu-berlin.de>.
COPYRIGHT
Copyright (C) 2005 H. Appel.
This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
SEE ALSO
The largest source of documentation is expected to be at the Octopus wiki: http://www.tddft.org/programs/octopus/wiki/.
At the usual standard locations, you will also find and info file, octopus.info.
