[Wien] Re: how to calculate DOS of core electrons

[Jian ZHOU]

Thank you.


> 1) You should not look at the 'trial energies' in case.outputst, but at
> the energies in the last iteration of the atomic scf-cycle. That value
> will be much closer to the -20 Ry you found in case.scf (but not exactly
> equal, as the zero-point is chosen differently).
> 
> 2) It does not make sense to calculate a DOS of core electrons: it will
> be just one extremely sharp and high peak (a delta-function), and the
> position of that peak is already given in case.scf. For C 1s, it is the
> -20.057262 Ry you quote below.
> 
> Stefaan
>