[Pw_forum] 'Tetrahedra' and 'scf'
Paolo Giannozzi
giannozz at democritos.it
Thu Oct 28 19:39:00 CEST 2010
On Oct 27, 2010, at 23:02 , Eduardo Ariel Menendez Proupin wrote:
> I think it would be helpful and appreciated to keep scf with
> tetrahedron method
it is still working: it is sufficient to comment out a check in PW/
input.f90 .
Anyway, I'll set a les restrictive condition
> It would also be fine if the program just don't calculate the
> forces when the tetrahedron
> method is chosen, and give a warning for the beginners "forces are
> not variational.
> Use other smearing method"
beginners don't read warnings, and when they do, they don't
understand it ...
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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