[Pw_forum] How to get the most reliable dos/pdos results

Peng Chen pchen at ion.chem.utk.edu
Sun Jun 3 04:44:38 CEST 2012


Dear QE users,

I tried several dos/pdos calculations with different parameters listed in
the table below. The  results are a little different.
I am not sure which result is more reliable when the experimental results
are not available.

                                 scf
                         nscf
1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
2. dos/pdos      smearing (mv,degauss=0.01)              smearing
(mv,degauss=0.01)
3.  dos               tetrahedra
       tetrahedra
     pdos             smearing (mv,degauss=0.01)              smearing
(mv,degauss=0.01)



-- 
  Best Regards.
        Peng
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