Difference between revisions of "Manual:External utilities:oct-run periodic table"

From OctopusWiki
Jump to navigation Jump to search
Line 67: Line 67:
{{manual_foot|prev=Manual:External utilities:oct-rotatory_strength|next=Manual:External utilities:oct-run_regression_test.pl}}
{{manual_foot|prev=Manual:External utilities:oct-propagation_spectrum|next=Manual:External utilities:oct-run_regression_test.pl}}

Revision as of 19:27, 6 September 2016


oct-run_periodic_table - run octopus for atoms


oct-run_periodic_table [ option ] ...


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.


Show this message


Run in dry run mode (show what would be executed)

-s species

Run octopus for given species.


Run octopus for all atoms


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.


The following command would run the octopus executable to calculate the He atom.

 $  oct-run_periodic_table -s He -x octopus


Written by H. Appel.


Report bugs to <appel@physik.fu-berlin.de>.


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.


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 an info file, octopus.info.

Previous Manual:External utilities:oct-propagation_spectrum - Next Manual:External utilities:oct-run_regression_test.pl

Back to Manual