[Pw_forum] c60

[Chen, Zhifan]

Dear all
    has anyone calculated the C60 total energy? I used DMol (all electron) and PWscf (pseudopotential) to calculated the C60 total energy. I found DMol result is five times biger than PWscf result. Do I suppose to get the almost same data from the calculations of all electron and pseudopotential representation?
 
 
Zhifan Chen
Clark Atlanta University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091017/e1bda0e3/attachment.htm