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

[Lorenzo Paulatto]

On 02/05/15 12:32, Nicola Marzari wrote:

> 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?
>
Yes,
actually as a part of the EXX calculation pw.x *already* computes the 
wavefunction in all symmetry-related k-points! So it would just be 
question of writing them down.



> 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
>>
>>
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>>
>

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Université Paris 6
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