[CP2K-user] [CP2K:12286] Reproducing results cross-platform

[Krack Matthias (PSI)]

Hi

Try again with a smaller EPS_DEFAULT value, e.g. 1.0E-12 instead of 1.0E-7, a larger CUTOFF value, at least 300 (Ry) instead of 200, and a larger REL_CUTOFF value, at least 40 instead of 30, to get numerically more meaningful results.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Timo van Opstal
Gesendet: Samstag, 28. September 2019 23:38
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:12286] Reproducing results cross-platform

I've downloaded precompiled binaries for Windows and Mac OS and run a simple geometry optimisation on a water molecule. However, the output differs significantlly, already the SCF iterations seem to behave better with the Windows binaries. I increased the verbose to inspect differences but can't find an apparent reason for the discrepancy between the two runs. Help is much appreciated!

CP2K version: 6.1, SVN revision 18464
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