Alvaro: > Hello I am doing a scf calculation system and uses degauss = 0.003
i.e. 40 mev > and needed change it paar 0001. i.e. 1.3 mev, very small indeed > With this new value, the calculation does not converge. What may be > happening? I can only imagine you are using Gaussian smearing for an isolated molecule with a degenerate HOMO. the degeneracy is split by the low summetry imposed by the supercell, and the electronic structure oscillates between the two (or more) states corresponding to each partner of the multiplet. when you use a decent gaussian smearing, the code makes an average among the degenerate states and it converges. when the smearing is instead indecently small, it does not ... As you see, from the poor information you are providing, I can only guess. Why don't you provide a few bits of imformation, rather than trusting our clairvoyance? > Regards, Alvaro I understand that you think we can read your thoughts, but we cannot ... and, as you know, we would also like to know the identity of those we correspon to in this forum. In the future, please provide your complete identity, including your affiliation. Thanks - Stefano --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
