SCF converged but in the end process SCF not converged
Rolf David
rolf.d... at gmail.com
Fri Jun 5 15:22:41 UTC 2015
Hi
Just from the output, the temp is very high (20000-40000)K
And the geometry seems wrong (some heavy atoms are at 0.8A)
I'm guessing the problem comes from the input geometry or check the
trajectory from your job
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150605/6b095a50/attachment.htm>
More information about the CP2K-user
mailing list