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

[Lorenzo Paulatto]

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

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