Manual:External utilities:oct-run periodic table

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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 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

EXAMPLES

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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