oct-run periodic table


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.

-h Show this message

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

-s species Run octopus for given species.

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

oct-run_periodic_table -s He -x octopus