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oct-run periodic table
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