[Pw_forum] 'Tetrahedra' and 'scf'

[Paolo Giannozzi]

Максим Попов wrote:

> 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.

>  Probably, the best person to answer the question is Prof. Gianozzi.

I don't know any Prof. "Gianozzi". Who is he?

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy