[Wien] Avoid leak out of MT sphere with lower RMT values???

Kondaiah Samudrala konda.physics at gmail.com
Sat Feb 15 12:32:04 CET 2014


Dear Tran and Stefan

I have the same problem(core leakage with MT sphere) till now. I tried with
-10 Ry core-valance energy.

Pls explain me dentally about this part

"

If
you have core leakage, inspect in case.outputst whether you can take
some high-lying core states as valence states instead (these are the
ones that are responsible for the leakage, and if they become valence
states their leakage does not matter any longer)."

with regards

S. Appalkondaiah
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140215/be3857c1/attachment.htm>


More information about the Wien mailing list