[Pw_forum] doubts (problems?) in DOS calculation

[Davide Tiana]

does scf is not included in optimisation?

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> Message: 2
> Date: Wed, 19 Sep 2012 20:57:55 +0800
> From: Yue-Wen Fang <yuewen.fang at gmail.com>
> Subject: Re: [Pw_forum] doubts (problems?) in DOS calculation
> To: PWSCF Forum <pw_forum at pwscf.org>
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> 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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