[Pw_forum] c60

[lan haiping]

Hi,
 The total energy doesnot make sense.

And Dmol code adopts all-electron calculation for Carbon, while PWSCF is a
pseudopotential scheme.
So the total electrons in two calculations are not the same .

Regards,

On Sun, Oct 18, 2009 at 2:15 AM, Chen, Zhifan <ZChen at cau.edu> wrote:

>  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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091018/bae07af1/attachment.html>