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

[Nicola Marzari]

On 30/09/2016 11:52, stefano de gironcoli wrote:
> among the quotes i like most there is
>
> Nothing is impossible for the man who doesn't have to do it himself.
>
> stefano
>


ciao Stefano,


what are you trying to imply?

that in this list there are people that do not work on qe?

that we shouldn't discuss issues because understanding/discussing
something is not interesting?

that everyone should code qe or shut up?

I'm not trying to be confrontational, but it would be nice to push this
community to be friendlier - everyone *in the world* thinks *we* are very
unpleasant to deal with.


			nicola



>
> 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
>>
>>
>
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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