[Pw_forum] semiconducting CNT/metallic CNT

[xirainbow]

Dear Chengyu:
For semiconductor, the degauss should be zero.
That means the occupancy is 1.

On Fri, Aug 27, 2010 at 10:53 PM, chengyu yang <chengyu.young at gmail.com>wrote:

> Dear all,
>         I have calculated the charge density for CNT/Cu system, and now my
> advisor told me the carbon nanotube I used is metallic one, and he needs to
> calculate a semiconductor CNT.
> I know I should change either the smearing part or the degauss value, but I
> don't know how to change it. Can someone teach me how and why? I really
> appreciate it.
>         Best regards.
>
> Chengyu
>


>

____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100827/a691913c/attachment.html>