The Kohn Sham matrix is not 100% occupied

mguidon manuel... at
Tue Nov 17 14:11:46 UTC 2009

Hi Claudio

> I got it no more than a month ago. Was this fixed before or after this
> revision?

Probably afterwards. The code is currently undergoing some major
changes and I strongly recommend you to always use the latest version.

> Also, what about the NaNs in the cube files.

This could be related. But as usual, without input file, there is no
way to track down your problem.


More information about the CP2K-user mailing list