When calculate DOS, you should make a scf calculation first, then nscf, last is bands and dos.
2012/9/19 Davide Tiana <d.tiana at bath.ac.uk> > Dear all, > I am trying to calculate DOS and projected DOS for a semiconducting 1D > hybrid (i.e. metal-organic) polymer. The band gap I found is about > 0.4. However when I try to calculate DOS I don't find 0 contribution > at the Fermi level nor a band gap around it. I am in doubt and I think > something wrong happened (namely I made some errors). How can I check > that everything is fine and-or explain this behaviour? > > By the way here what I've done: > > pw optimisation > pw band calculation > pw nscf calculation > dos dos calculation (at first instance I did't make but finding > something "weird" in the total projwfc I run it to check) > projwfc projected dos calc > > thanks a lot > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ---- Yue-Wen Fang -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/b65a1488/attachment.htm
