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
