[Pw_forum] doubts (problems?) in DOS calculation

Davide Tiana d.tiana at bath.ac.uk
Wed Sep 19 14:29:00 CEST 2012

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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