oct-atomic occupations

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.


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

-h Show a brief summary of command line options.


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