the "n" in "nscf" stands for "not" (self consistent) ... pw.x acutally does some iterations for nscf, as well, but just to refine wavefuntions at fixed potential, not to refine the potential (as done in a self-consistent calculation) S.
On Jul 24, 2010, at 7:23 AM, Amene Nouri wrote: > > Dear xirainbow > Thanks for explaining. Do you mean that in nscf step the calculation starts > fom the density obtained in scf step and the eigenvalues are calculated just > in one iteration, or there are iterations in nscf too? > > I appreciate your help. > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100724/3ef1545f/attachment.htm
