[Wien] change convergence criteria
Yundi Quan
quanyundi at gmail.com
Tue Sep 20 07:22:31 CEST 2011
First, I did a scf calculation with -fc 1.0 and I got a converged result.
Now, I want to set -fc to 0.1. Should I restart my calculation without the
-NI (i.e. start from scratch) or should I turn on -NI (i.e. use the existing
result as the starting point)?
Yundi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110919/0fba7be0/attachment.htm>
More information about the Wien
mailing list