[Pw_forum] Density of states

Peng Chen pchen at ion.chem.utk.edu
Sat Sep 8 01:36:29 CEST 2012

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
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  Best Regards.
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