[Pw_forum] Empty bands with hybrid functional

[Alexandr Fonari]

Wasteful but safe sounds good.

Thanks Paolo.



> On Tuesday, December 3, 2013 4:06 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> On Tue, 2013-12-03 at 12:22 -0800, Alexandr Fonari wrote:
>
> > What is the right way to get empty bands when employing hybrid functional, either:
> > 
> > a. First run SCF with no empty bands and then again SCF with:
> >     restart_mode='restart'
> >     nbnd = occupied_plus_empty_bands
>
> unlikely to work, for a stupid reason: when restarting, the code expects
> nbnd bands, and this is larger than the number of written bands
>
> > or b. Run SCF with no empty bands and then NSCF with:
> >     nbnd = occupied_plus_empty_bands
>
> I am not sure it works, and even if it does, not sure it takes less 
> time than c.) below. The diagonalization at fixed potential should
> include a fixed exchange potential as well. Not sure this is done.
>
> > or c. I've missed something and there is other way.
>
> c. run a SCF calculation with some more empty bands. Wasteful but safe.
>
> P.
>
> 
> > thanks a lot,
> > Alexandr Fonari,
> > grad student,
> > Georgia Tech.>
> 
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> -- 
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222 
>
>