Thanks, Jia and Gao. Your suggestions are helpful. On Fri, Sep 7, 2012 at 2:49 PM, GAO Zhe <flux_ray12 at 163.com> wrote:
> Dear Peng: > To show the difference between DOSes, the best way is put the Fermi level > at same place. Normally, (E-Ef) is preferred by lots of researches as the > variable of x-axes. Manually shifting DOS for matching is not a good idea, > since HOMO should be the standard and adjusted to the same position > (although Fermi level given by PWscf is LUMO for semiconductor or > insulator). > BTW, in PWscf, nscf calculation also provides Fermi energy, which usually > is slightly different with that from scf calculation and displayed by > setting verbosity='high' in &control namelist. > > -- > GAO Zhe > CMC Lab, Materials Science & Engineering Department, > Seoul National University, South Korea > > > At 2012-09-08 01:16:39,"Peng Chen" <pchen at ion.chem.utk.edu> wrote: > > Dear All, > > I calculated the total density of states (in the attachment) for both afm > and fm states of an insulator. I shifted the curves so that the band gap > starts at 0 eV. In the top figure, the Fermi energy obtained from the scf > calculation falls between the gap. So if I plot Fermi surface, can I get > reliable result? In the bottom figure, I shifted the spin down DOS of fm > state so that it can match with the spin down DOS of afm state. I am not > sure if that is the right way to show the DOS difference of these two > states. > > Another question is about the accuracy of calculation. In the scf > calculation, I made the total energy converged within 0.001 Ry with related > to the ecutwfc, degauss, kpoints... Then I did band structure > calculation. Can I say the error of calculated band energy is within 0.001 > Ry? > > > > Best Regards. > Peng > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Best Regards. Peng -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/a35fa46a/attachment-0001.htm
