[QE-developers] Incompatible FFT grid in ph.x calculation

[Paolo Giannozzi]

It would be useful to see the scf output for v.6.5 as well

Paolo

On Fri, Aug 14, 2020 at 9:14 AM Xiao Zhang <xiaozha at umich.edu> wrote:

> Dear QE developers,
>
> I'm sending the email asking about an error I get from the phonon
> calculations in the 6.6 version of quantum espresso. I'm trying to run
> phonon calculation for 2H SiC and have the scf run finished with no
> problem, but when I run phonon calculation following that, I received an
> incompatible FFT grid error. This happened only with the new version of QE
> while using the exact same input, QE 6.5 works fine and provides output. I
> was wondering if this is something we expect? (I do realize there is one
> potentially relevant tag on the release note under "fixed")
>
> I attached one example just in case it might help: This is 2H-SiC and I
> attached the input and output from scf, input and output from ph.x from
> both 6.5 and 6.6. The k-points and cutoffs are reduced for quick tests, but
> converged k-points and cutoffs show the same issue. The structure is
> relaxed within QE, and the PP used is ONCV-PBE. I'm a bit confused why this
> is seen in phonon calculation but not the scf calculation? I assumed that
> if it's a problem of my input structure, I should've seen a problem in
> both? Any hint or suggestions would be very helpful!
>
> Thanks a lot!
> Best!
> Xiao Zhang
> Department of Materials Science and Engineering
> University of Michigan, Ann Arbor
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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