[Pw_forum] New BFGS file updated and the results is coming up.

[vega lew]

Dear nic,

After may friends here pointed out that the cutoff may be the reason for my small cell parameters. 
So I increase the cutoff to 30 Ry and try again. The results seems to be more satisfied. And I'll 
increase it to 40 Ry or more. I'll show my results later.
Thank you for your advise. I'll check it later.

Vega Lew
PH.D Candidate in Chemical Engineering

State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

m

_________________________________________________________________
Connect to the next generation of MSN Messenger 
http://imagine-msn.com/messenger/launch80/default.aspx?locale=en-us&source=wlmailtagline
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080704/a4bceba6/attachment.htm