[Pw_forum] relax with casino pseudopotential
giannozz at democritos.it
Thu Apr 23 09:17:34 CEST 2009
mohaddeseh abbasnejad wrote:
> calculation = 'relax'
it's silicon, they is no need to relax anything
> tprnfor = .true.
forces are zero by symmetry
it's slower than the default (not that it matters in this case)
If you want to calculate all k-points and not only those in the
irreducible Brillouin Zone, use option nosym=.true. and provide
the entire grid (pwtools/kpoints.x will give the complete list)
Paolo Giannozzi, Democritos and University of Udine, Italy
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