unknown keyword NMR calculations

Florian Schiffmann flosch... at gmail.com
Thu Dec 4 14:36:39 UTC 2014

Hi Tobias,

when was that workshop and what is the version of cp2k you are using? The 
problem is, that your input is not compatible with the current verion of 
cp2k. MAX_SCF is MAX_ITER and the other two keywords disappeared (or got 
merged with the normal scf, I don't quite know).

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141204/632b9297/attachment.htm>

More information about the CP2K-user mailing list