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://www.democritos.it/pipermail/pw_forum/attachments/20091020/69550b9a/attachment-0001.htm
