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

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Line 9: Line 9:
  
 
Simple script to run octopus for all atoms in the periodic table for
 
Simple script to run octopus for all atoms in the periodic table for
which pseudopoentials are available.
+
which pseudopotentials are available.
  
 
{{flag|-h}}
 
{{flag|-h}}
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{{flag|-r}}
 
{{flag|-r}}
:Do a restart, i.e. do not use fromScratch=yes.
+
:Do a restart, i.e. do not use {{Variable|fromScratch|Execution}}=yes.
  
 
{{flag|-t temperature}}
 
{{flag|-t temperature}}
Line 35: Line 35:
  
 
{{flag|-d defaults_file_for_pseudopotentials}}
 
{{flag|-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|SEE ALSO]] section below.
 
  
 
===EXAMPLES===
 
===EXAMPLES===
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{{command_line| oct-run_periodic_table -s He -x octopus}}
 
{{command_line| oct-run_periodic_table -s He -x octopus}}
 
===AUTHOR===
 
Written by H. Appel.
 
 
===REPORTING BUGS===
 
Report bugs to [mailto:appel@physik.fu-berlin.de <appel@physik.fu-berlin.de>].
 
 
===COPYRIGHT===
 
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.
 
 
===SEE ALSO===
 
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,
 
{{file|octopus.info}}.
 
  
 
{{manual_foot|prev=Manual:External utilities:oct-propagation_spectrum|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}}

Latest revision as of 13:38, 7 September 2016

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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