[QE-users] Smaller xsf files from postproc?

[Paolo Giannozzi]

On Fri, Apr 3, 2020 at 6:51 AM Christoph Wolf <wolf.christoph at qns.science>
wrote:

what am I missing...?
>

maybe nothing? A quick glance to the code seems to indicate that if the
crystal axis are orthogonal, the entire FFT grid is written, no matter what
the documentation says. I think this was done because computing a custom
grid with SFT - Slow Fourier Transform (this is what the code used to do)
was so extraordinarily slow that it was restricted to the only case in
which it could be useful (non-orthogonal crystal axis). Since however
real-space interpolation with splines is now implemented, I guess SFT can
be deleted and custom grids computed with splines.

Paolo

-- 
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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