[Wien] jatom=nat+1

[Peter Blaha]

In a non-so calculation: jatom = nat+1 means DOS in the interstitial 
(the "interstital" charge for each state (case.qtl file) is obtained as: 
1 - sum_atomic_charges)

In a so calculation + spin-polarization: jatom = nat+1 means "total" 
spin-up(dn) DOS. It is obtained from the corresponding "norm"-files of 
lapwso and has NOTHING to do with the "interstital DOS" !!!! SO mixes 
spin-up/dn for a single eigenvalue and the amount of spin-up/dn for each 
state is listed in case.qtlup/dn.

For SO and non-spinpolarization one gets double degenerate eigenvalues 
because spin-up/dn are identical. column nat+1 is "meaningless", because 
it is again obtained as  (1 - sum_atomic_charges), but since only the 
sum of the degenerate states are normalized, one state has an arbitrary 
spin contribution and is NOT normalized to one. Therefore, the 
corresponding clolumn is "meaningless".

For all SO calculations you must calculate the "interstitial" DOS as 
difference: total-DOS - sum_of_atomic_DOS yourself.

Saeid Jalali schrieb:
> Dear WIEN users,
> In the usersguide to describe the lines of the case.int file, it is 
> stated that, "jatom = nat+1 means DOS in the interstitial, where nat is 
> the number of inequivalent atoms. When spin-orbit is included, jatom = 
> nat + 1 gives total spin-up/dn DOS in a spinpolarized SO calculation, 
> but is meaningless in a non-spinpolarized SO case."
> 
> I know in the interstitial lm-states are mixed and cannot be partially 
> separated. But, I am not sure if I understand why the DOS of the 
> interstitial is meaningless in a non-spinpolarized SO case. Does this 
> mean that the DOS of the interstitial is only meaningful in a 
> spinpolarized SO case? Does SO, if yes, have an special role in defining 
> the interstitial DOS?
> 
> Thank you for your attention to this matter.
> Your,
> S. Jalali.
> 
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