Hi, I am curious about the difference between the ensemble DFT method implemented in CP and the smeared DFT used in PWSCF with Methfessel-Paxton smearing. ?What is better for what system?
-- Eduardo Menendez Departamento de Fisica Facultad de Ciencias Universidad de Chile Phone: (56)(2)9787439 URL: http://fisica.ciencias.uchile.cl/~emenendez -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090416/c393a22d/attachment.htm
