[Q-e-developers] [Pw_forum] Increasing the FFT grid spacing/ using wavefunction to provide initial charge density

[Nicola Marzari]

On 30/09/2016 08:11, Lorenzo Paulatto wrote:
> On Thursday, 29 September 2016 22:45:19 CEST Paolo Giannozzi wrote:
>> 2. interpolate wavefunctions to a denser grid of k-points, adding the
>> missing bands if needed.
>
> Do you have any idea about how this could be done? We've had a little
> brainstorm with Paolo Umari and Jonathan Yates a few weeks ago, about how to
> do this with Wannnier functions, and it turns out that it is actually really
> difficult!
>
> cheers


Hi Lorenzo,

well, I guess really difficult you mean to make it automatic, correct?
Automatic wannierization/disentanglement without any human intervention
is a bit tricky, but in part is also due to the fact that we never put
a serious effort in it. A few other groups are working on this, including
Steve Louie in Berkeley, Eric Cances in Paris, and Stefano Curtarolo in 
Duke.

Also, what about k dot p? Sandro Scandolo has a PRB from ~10-15 years ago
on something similar.

				nicola


-- 
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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
http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project