Manual:External utilities:oct-run periodic table

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

 $  oct-run_periodic_table -s He -x octopus

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