[Wien] Total DOS with spin orbit calculations ?

[susanta mohanta]

You just excluding the interstitial DOS by adding individual atoms and
hence not matching exactly.

On Fri, Feb 1, 2013 at 6:38 PM, SANJAY KUMAR SINGH <sanjayfizix at gmail.com>wrote:

> Respected Prof. Peter Blaha Sir and All wien2k Users, Greetings!
>
> As you all know that, only one band structure obtained with  SOC+LSDA+U
> calculation.
> But what about density of states. Is DOS comes in  combined (up+dn) form
> or separately.
> Actually, I am facing a problem that, when i am calculating and comparing
> total dos of compound with total dos of individual atoms then there is
> difference in total dos i.e it shows higher peak (Total DOS of compound)
> then the sum of individual  total dos of atom. I thing it should be equal.
> I am Calculating band structure and  total DOS with LSDA+U+SOC in NaCl
> phase of binary compound.Please comment on my issue.
>
>
> Thanks and regards,
>
> Sanjay
>
>
>
>
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