[Pw_forum] doubts (problems?) in DOS calculation

[bamidele ibrahim]

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.

 
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Adetunji Bamidele Ibrahim(PhD Student)
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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________________________________
 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

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