On Fri, Apr 3, 2020 at 6:51 AM Christoph Wolf <[email protected]> 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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