[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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