Electronic structure of CeO2 greatly depends on initial guess of wave function in OT method
Florian Schiffmann
flosch... at gmail.com
Mon Apr 6 18:14:15 UTC 2015
Hi,
could you clarify what you mean when you say restarting with a different U
value?
If you use a different value for U in the initial and the restarted
calculation there will be for sure a difference in energy and computed
properties. Maybe I am getting you wrong so clarification would be useful.
Flo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150406/cf4a5436/attachment.htm>
More information about the CP2K-user
mailing list