[Wannier] Fwd: Re: [Pw_forum] wannier interpolation for hybrids

[Nicola Marzari]

Dear All,


what do you think re this issue below? As hybrids become
more and more used (same also for GW calculations) the Wannier
code could become more and more helpful in providing good band
structures.

For hartree-fock and for hybrids - would it be enough to ask
pwscf to write out the wavefunctions for all the k-points related
to the ones used in the IBZ, just applying the symmetry operations
it found?

nic




-------- Forwarded Message --------
Subject: Re: [Pw_forum] wannier interpolation for hybrids
Date: Sat, 02 May 2015 12:21:25 +0200
From: Nicola Marzari <nicola.marzari at epfl.ch>
Organization: École Polytechnique Fédérale de Lausanne
To: PWSCF Forum <pw_forum at pwscf.org>



Dear Vojta,


this is a very good point, but also probably a question that we should
discuss
in the wannier forum - I'll forward it there.

Still, I wonder if the simplest solution to this would be to
add an option to pwscf to write out at the end of the scf
calculations also the wavefunctions for all the k-points related
by symmetry - let's discuss this on the wannier forum.

			nic



On 01/05/2015 18:48, Vojtěch Vlček wrote:
> Dear All,
>
> I would like to ask whether there is a possibility of using Wannier90 to
> create band structures for systems calculated with hybrid functionals in
> Quantum Espresso. More specifically, as far as I understand Wannier90
> needs Bloch states calculated on a regular grid of k-points, i.e. grid
> that is not reduced by symmetry.
>
> Since hybrid calculations cannot be used in a non-self-consistent way to
> produce a regular k-point grid after the actual self-consistent
> calculation, is it the only way to use "full" k-point grid from the
> beginning (i.e. not reduced by symmetry) or is there a way around it?
>
> Kind regards,
>
> Vojta
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>

-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL

-- 

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Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL