Hi, The total energy doesnot make sense. 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 .
Regards, On Sun, Oct 18, 2009 at 2:15 AM, Chen, Zhifan <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 > 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/20091018/bae07af1/attachment-0001.htm