[Pw_forum] wrong graphite band structure

[潘登]

2009/6/18 Paolo Giannozzi <giannozz at democritos.it>

>
> On Jun 18, 2009, at 14:28 , 潘登 wrote:
>
> >      celldm(1)=2.4434,
>
> these are a.u., not A
>
Dear Paolo,
    Thanks for your respond, I have checked the units and I change the input
to "celldm(1)=4.6189", but the band structure still seems wrong.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090619/fdfe7daf/attachment.htm