Try to reduce the smearing down to zero after achieving convergence. (swindling ph.x by setting the weights to zero by hands may also work, but I am not sure). SB
On May 31, 2010, at 2:03 AM, loc duong ding wrote: > Dear all, > > I tried to calculation the Ir-Raman cross-section of nanoribbon. > > I saw in some topics in the forum that showed that occupations is not used > for calculation IR-Raman cross section. > However, I can not get the convergence of scf calculation if smearing is not > used. > > Can you give me some instructions to overcome this problem? > > I appreciate all your helps. > > > Sincerely, > ----------------------------------------------- > Loc Duong Dinh > Ms-Ph.D Student > Sungkyunkwan Advanced Institute of Nanotechnology, > Sungkyunkwan University, > Suwon, 440-746, Korea > Email: mambom1902 at yahoo.com, ddloc at skku.edu > > > > > _______________________________________________ > 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/20100531/5ce34f77/attachment.htm
