-27 14:36:18.png
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130227/91c58836/attachment-0001.png>
http://www.moulin-de-bezon.com/wf/q56uhkq6nj9gzx2ibf.jh?zx4xw7f2e1j7jwsh8v4bxm50krAlex
Animalu2/28/2013 5:47:35 AM
-- next part --
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130227/2cb73669/attachment.htm>
2 possible explanations:
i) the mixing is too large and the scf-cycle diverges. eventually redo
the whole procedure with an even smaller mixing (0.01)
Monitor :DIS or :PLAN it must not get too large.
ii) the value in case.grr gets unphysically. Check the mBJ parameters in
your scf file (:GRR)
.tuwien.ac.at/pipermail/wien/attachments/20130227/bf60d779/attachment.htm>
4 matches
Mail list logo