[Wien] jatom=nat+1
Saeid Jalali
s_jalali_a at yahoo.com
Thu Jun 14 21:32:09 CEST 2007
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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