Hi, Have there been any changes in CP2K between versions 4.1 and 6.1 that would significantly change the result of the calculation for Grimme's D3 correction? Thank you, James Dean -------------- next part -------------- An HTML attachment was scrubbed... URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180829/bfd5dfda/attachment.htm>