[Wien] Convergence problem

[stargmoon]

Dear Prof.Blaha and Steven,

Thanks for your replies.

I think I had run "save_lapw" before I increased the RKmax. I will check my job again.

Another question is, I think if I use 'Guass with smearing 0.005' method, as the smearing parameter reduced to 0.00 the converged total Energy for a system should be no change anymore. Am I right? Can I use smearing parameter as 0.00 in a calculation?

Best

Stargmoon


---------------------------------
Do you Yahoo!?
Exclusive Video Premiere - Britney Spears
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20031031/e8516cb1/attachment.html