Dear Tiana, Nobody can figure out your problem if you did not provide your input file. For meaning assistance in this forum, always provide your input file.
? --------------------------------------------------------------------------------------------------- Adetunji Bamidele Ibrahim(PhD Student) Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. --------------------------------------------------------------------------------------------------- ________________________________ From: Davide Tiana <d.tiana at bath.ac.uk> To: pw-mailing_list <pw_forum at pwscf.org> Sent: Wednesday, September 19, 2012 1:29 PM Subject: [Pw_forum] doubts (problems?) in DOS calculation 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120919/31f77560/attachment.htm
