Sorry i found the total energ for paw potential is about -212, so there's no
problem here. I just don't know how to get the enough accuracy as the
literature. Or is there any way that can make the converge faster?
If the case is a copper chain in a carbon nanotube, should I still set a
single cu atom here with large unit cell? Or should I set up a copper chain
and do the structure optimization? I am not quite sure because in one unit
cell there's only one cu in cnt(6,6) .
Thank you for somebody who could clarify this.
Best regards.
Chengyu Yang
MMAE, University of Central Florida, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20111022/db055aff/attachment.htm
