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

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==NAME==
+
===NAME===
 
oct-run_periodic_table - run octopus for atoms
 
oct-run_periodic_table - run octopus for atoms
  
==SYNOPSIS==
+
===SYNOPSIS===
 
{{command | oct-run_periodic_table [ option ] ...}}
 
{{command | oct-run_periodic_table [ option ] ...}}
  
==DESCRIPTION==
+
===DESCRIPTION===
 
This script is one of the octopus utilities.
 
This script is one of the octopus utilities.
  
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documentation, see the [[#SEE ALSO|SEE ALSO]] section below.
 
documentation, see the [[#SEE ALSO|SEE ALSO]] section below.
  
==EXAMPLES==
+
===EXAMPLES===
 
The following command would run the octopus_cmplx executable to
 
The following command would run the octopus_cmplx executable to
 
calculate the He atom.
 
calculate the He atom.
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{{command_line| oct-run_periodic_table -s He -x octopus_cmplx}}
 
{{command_line| oct-run_periodic_table -s He -x octopus_cmplx}}
  
==AUTHOR==
+
===AUTHOR===
 
Written by H. Appel.
 
Written by H. Appel.
  
==REPORTING BUGS==
+
===REPORTING BUGS===
 
Report bugs to [mailto:appel@physik.fu-berlin.de <appel@physik.fu-berlin.de>].
 
Report bugs to [mailto:appel@physik.fu-berlin.de <appel@physik.fu-berlin.de>].
  
==COPYRIGHT==
+
===COPYRIGHT===
 
Copyright (C) 2005 H. Appel.
 
Copyright (C) 2005 H. Appel.
  
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PURPOSE.
 
PURPOSE.
  
==SEE ALSO==
+
===SEE ALSO===
 
The largest source of documentation is expected to be at the {{octopus}}
 
The largest source of documentation is expected to be at the {{octopus}}
 
wiki: http://www.tddft.org/programs/octopus/wiki/.
 
wiki: http://www.tddft.org/programs/octopus/wiki/.

Revision as of 02:29, 8 July 2006

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 pseudopoentials are available.

-h

Show this message

-n

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

-s specie

Run octopus for given specie.

-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 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 section below.

EXAMPLES

The following command would run the octopus_cmplx executable to calculate the He atom.

 $  oct-run_periodic_table -s He -x octopus_cmplx

AUTHOR

Written by H. Appel.

REPORTING BUGS

Report bugs to <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 and info file, octopus.info.


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