[Pw_forum] relax with casino pseudopotential

Paolo Giannozzi 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

>     diagonalization='cg'
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

More information about the users mailing list