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

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:Run in dry run mode (show what would be executed)
 
:Run in dry run mode (show what would be executed)
  
{{flag|-s specie}}
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{{flag|-s species}}
:Run octopus for given specie.
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:Run octopus for given species.
  
 
{{flag|-a}}
 
{{flag|-a}}
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===EXAMPLES===
 
===EXAMPLES===
The following command would run the octopus_cmplx executable to
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The following command would run the octopus executable to
 
calculate the He atom.
 
calculate the He atom.
  
{{command_line| oct-run_periodic_table -s He -x octopus_cmplx}}
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{{command_line| oct-run_periodic_table -s He -x octopus}}
  
 
===AUTHOR===
 
===AUTHOR===
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wiki: http://www.tddft.org/programs/octopus/wiki/.
 
wiki: http://www.tddft.org/programs/octopus/wiki/.
  
At the usual standard locations, you will also find and info file,
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At the usual standard locations, you will also find an info file,
 
{{file|octopus.info}}.
 
{{file|octopus.info}}.
  
{{manual_foot|prev=Manual:External utilities:oct-rsf|next=Manual:External utilities:oct-run_regression_test.pl}}
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{{manual_foot|prev=Manual:External utilities:oct-rotatory_strength|next=Manual:External utilities:oct-run_regression_test.pl}}

Revision as of 04:28, 15 March 2013

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 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 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 executable to calculate the He atom.

 $  oct-run_periodic_table -s He -x octopus

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 an info file, octopus.info.


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