[CP2K:5706] Possible bug in DFT-D3
Florian Schiffmann
flosch... at gmail.com
Mon Oct 6 21:16:06 UTC 2014
Sorry I missed the point that you really this was the dispersion energy
only where you observed the energy difference. In that case my previous
statement was wrong. This looks indeed like a bug in the dispersion
routines. I am currently a bit busy but if nobody else has a good idea, I
will look into the routines as soon as I have some spare time.
Flo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141006/79a570fe/attachment.htm>
More information about the CP2K-user
mailing list