On Wed, Feb 3, 2021 at 11:56 AM <[email protected]> wrote:
> Can you support me in understanding where or what I have to look at, > in order to deal with this issue, please? > This is unfortunately a non-trivial endeavour. You should first of all figure out whether the problem occurs always or only under some circumstances. If you manage to find a small model (with small cutoff, cell, k-point grid) that still exhibits this problem, you may try to print and compare partial results on Galileo and on some other machines. This however requires the ability to compile QE and to figure out where to do the needed changes. If there is a compiler (or library) bug, however, you may discover, much to your disappointment, that changing a single line makes the bug disappear. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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