[Pw_forum] Density of states

[Peng Chen]

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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