Hi, I think it would be helpful and appreciated to keep scf with tetrahedron method, at least to make accurate SCF calculations.
It would also be fine if the program just don't calculate the forces when the tetrahedron methos is chosen, and give a warning for the beginners "forces are not variational. Use other smearing method" > according to changelog-4.2, the tetrahedron method was forbidden to be used > for scf at *2010-03-25.* > What is the reason? > >forces are not variational, i.e. are not the derivative of the energy. >This shouldn't be a big problem if you do not calculate forces, though. Best regards -- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez They did it! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101027/8e32b84a/attachment.htm