Manual:External utilities:oct-atomic occupations

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This script prints out to standard output the electronic configuration of a given atom, and the way in which this electronic configuration should be reflected in the Occupations block of a corresponding Octopus input file.

Options

-s species

species should be the atomic symbol (e.g. Na, Au, etc).

-h

Show a brief summary of command line options.

Examples

 $ oct-atomic_occupations -s Na
 $ oct-atomic_occupations -s Ti_sc
$ for x in \$(cat /usr/share/octopus/PP/defaults | awk '{print \$1}')
> do oct-atomic_occupations -s $x
> done

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