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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120907/e568acd6/attachment-0001.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: dos.pdf Type: application/pdf Size: 38350 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20120907/e568acd6/attachment-0001.pdf