Thanks, Gabriele.<br><br>However, Dmol3 also is a LCAO package.<br><br>regards,<br>H.P<br><div class="gmail_quote">On Mon, Oct 19, 2009 at 2:53 PM, Gabriele Sclauzero <span dir="ltr"><<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="im"><br>
<br>
lan haiping wrote:<br>
> Hi,<br>
> The total energy doesnot make sense.<br>
<br>
</div>But total energy differences do! So that you can try to compare cohesive energies, defect<br>
energies, ...<br>
<div class="im"><br>
><br>
> And Dmol code adopts all-electron calculation for Carbon, while PWSCF is<br>
> a pseudopotential scheme.<br>
> So the total electrons in two calculations are not the same .<br>
<br>
</div>That's right. Anyway with the new PAW implementation you should be able to reconstruct the<br>
all-electron total energy (in the frozen core approximation) from the pseudo-wavefunctions<br>
. I think this has already been implemented, you simply need to use a PAW pseudopotential<br>
in place of the ultrasoft or normconserving one that you've been using.<br>
For instance in espresso-4.1.1/pseudo there is one: C.lda-paw_kj.UPF.<br>
<br>
Regards,<br>
<br>
GS<br>
<div class="im"><br>
><br>
> Regards,<br>
><br>
> On Sun, Oct 18, 2009 at 2:15 AM, Chen, Zhifan <<a href="mailto:ZChen@cau.edu">ZChen@cau.edu</a><br>
</div><div class="im">> <mailto:<a href="mailto:ZChen@cau.edu">ZChen@cau.edu</a>>> wrote:<br>
><br>
> Dear all<br>
> has anyone calculated the C60 total energy? I used DMol (all<br>
> electron) and PWscf (pseudopotential) to calculated the C60 total<br>
> energy. I found DMol result is five times biger than PWscf result.<br>
> Do I suppose to get the almost same data from the calculations of<br>
> all electron and pseudopotential representation?<br>
><br>
><br>
> Zhifan Chen<br>
> Clark Atlanta University<br>
><br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
</div>> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a> <mailto:<a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a>><br>
<div class="im">> <a href="http://www.democritos.it/mailman/listinfo/pw_forum" target="_blank">http://www.democritos.it/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
><br>
> --<br>
> Hai-Ping Lan<br>
> Department of Electronics ,<br>
> Peking University , Bejing, 100871<br>
</div>> <a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a> <mailto:<a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>
> <mailto:<a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a>><br>
><br>
><br>
> ------------------------------------------------------------------------<br>
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<br>
--<br>
<br>
<br>
</div>o ------------------------------------------------ o<br>
<font color="#888888">| Gabriele Sclauzero, PhD Student |<br>
| c/o: SISSA & CNR-INFM Democritos, |<br>
| via Beirut 2-4, 34014 Trieste (Italy) |<br>
| email: <a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a> |<br>
| phone: +39 040 3787 511 |<br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Hai-Ping Lan <br>Department of Electronics ,<br>Peking University , Bejing, 100871<br><a href="mailto:lanhaiping@gmail.com">lanhaiping@gmail.com</a>, <a href="mailto:hplan@pku.edu.cn">hplan@pku.edu.cn</a><br>