[Pw_forum] Optmizing structure without 'smearing' for Raman spectra calculation

[Paolo Giannozzi]

Optimize with smearing, then, if the final structure has a gap, make a
self-consistent calculation without smearing

Paolo

On Wed, Sep 6, 2017 at 7:11 AM, MRUDUL M S <mrudul at iitb.ac.in> wrote:

> Dear users and developers,
>
> I have a semi-conducting structure and I want to optimize it without using
> 'smearing', The output shows charge is wrong use smearing. I want to
> calculate the Raman spectra for the structure, if I use smearing, then I
> can not proceed further.
>
> Is there any alternative way to optimize and run the scf calculation
> without smearing.
>
>
> Thanks,
>
> Mrudul M S
> Research Scholar
> Indian Institute of Technology Bombay
> Mumbai, India
>
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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