Dear wien2k users,
I am trying to simulate DOS of a semiconducting
material using mbj potential. It has run for 230 cycles now. Also, from
cycle 210 to 230 the charge & energy convergence remain stuck at a single
value. what should I do now?...should I change the mixing parameter or
should I just wait?
Any response in this regard will be helpful for us.
with regards,
--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
