[QE-users] query regarding &SYSTEM card in case of half metal

[Dr. K. C. Bhamu]

Dear Users,

Could you please have a look at it?

regards
Bhamu


On Thu, Apr 12, 2018 at 11:44 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

>
>
> Dear List,
>
> I am running a case on the recent version of QE which shows metal
> character with GGA while with HSE06 it is showing band gap ~0.3eV
>
> So how I should treat below options/metal or semiconductor?  I am running
> job with uspp taken from GBRV with PBE.
>
>
> occupations='smearing',
>   smearing='mv',
>   degauss=0.005d0
>
>
> What would be conv_thr in such case.
>
>
>
> Regards
>
> K C Bhamu
> CSIR-NCL, Pune
> India
>
>
>
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