[Pw_forum] c60

[Gabriele Sclauzero]

lan haiping wrote:
> Hi,
>  The total energy doesnot make sense.

But total energy differences do! So that you can try to compare cohesive energies, defect 
energies, ...

> 
> 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 .

That's right. Anyway with the new PAW implementation you should be able to reconstruct the 
all-electron total energy (in the frozen core approximation) from the pseudo-wavefunctions 
. I think this has already been implemented, you simply need to use a PAW pseudopotential 
in place of the ultrasoft or normconserving one that you've been using.
For instance in espresso-4.1.1/pseudo there is one: C.lda-paw_kj.UPF.

Regards,

GS

> 
> Regards,
> 
> On Sun, Oct 18, 2009 at 2:15 AM, Chen, Zhifan <ZChen at cau.edu 
> <mailto: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 <mailto: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 <mailto:lanhaiping at gmail.com>, hplan at pku.edu.cn 
> <mailto:hplan at pku.edu.cn>
> 
> 
> ------------------------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o