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

Krack Matthias (PSI) matthi... at psi.ch
Sun Sep 29 13:49:47 UTC 2019


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.


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
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp... at googlegroups.com<mailto:cp... at googlegroups.com>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/748a2567-9315-4c6d-8b53-4cb2541c2614%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/748a2567-9315-4c6d-8b53-4cb2541c2614%40googlegroups.com?utm_medium=email&utm_source=footer>.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190929/3f312d2f/attachment.htm>

More information about the CP2K-user mailing list