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