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
