[Pw_forum] doubts (problems?) in DOS calculation

[Yue-Wen Fang]

When calculate DOS, you should make a scf calculation first, then nscf,
last is bands and dos.

2012/9/19 Davide Tiana <d.tiana at bath.ac.uk>

> 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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-- 
----
Yue-Wen Fang
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