[Pw_forum] c60

[lan haiping]

Thanks, Gabriele.

However, Dmol3 also is a LCAO package.

regards,
H.P
On Mon, Oct 19, 2009 at 2:53 PM, Gabriele Sclauzero <sclauzer at sissa.it>wrote:

>
>
> 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
> _______________________________________________
> 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/20091020/69550b9a/attachment.html>