[Pw_forum] Binding energy of Cu at CNT

[chengyu yang]

Hi all,
    It seems that my script for single cu atom is wrong in case 2, cause I
got a total energy of -212, which is far away from the usual value. The
script for case 1 seems to be more correct, but I don't know how to achieve
enough accuracy...... Thank you!

Chengyu Yang
MMAE, University of Central Florida, USA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111022/89347324/attachment-0001.htm