<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Dear Tiana,</span></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><span>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.<br></span></div><div> </div><div>---------------------------------------------------------------------------------------------------<br>Adetunji Bamidele Ibrahim(PhD Student)<br>Department of physics,University of Agriculture,<br>Abeokuta, Ogun State,Nigeria.<br>---------------------------------------------------------------------------------------------------<br></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div
style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Davide Tiana <d.tiana@bath.ac.uk><br> <b><span style="font-weight: bold;">To:</span></b> pw-mailing_list <pw_forum@pwscf.org> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, September 19, 2012 1:29 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> [Pw_forum] doubts (problems?) in DOS calculation<br> </font> </div> <br>Dear all,<br>I am trying to calculate DOS and projected DOS for a semiconducting 1D <br>hybrid (i.e. metal-organic) polymer. The band gap I found is about <br>0.4. However when I try to calculate DOS I don't find 0 contribution <br>at the Fermi level nor a band gap around it. I am in doubt and I think <br>something wrong happened (namely I made some errors). How can I check
<br>that everything is fine and-or explain this behaviour?<br><br>By the way here what I've done:<br><br>pw optimisation<br>pw band calculation<br>pw nscf calculation<br>dos dos calculation (at first instance I did't make but finding <br>something "weird" in the total projwfc I run it to check)<br>projwfc projected dos calc<br><br>thanks a lot<br><br>_______________________________________________<br>Pw_forum mailing list<br><a ymailto="mailto:Pw_forum@pwscf.org" href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br><a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br><br><br> </div> </div> </div></body></html>