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

[stefano de gironcoli]

among the quotes i like most there is

Nothing is impossible for the man who doesn't have to do it himself.

stefano


On 30/09/2016 11:34, Nicola Marzari wrote:
> 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
>
>