[Wien] How to get the radius to contain the valence electron charge

lu wei weilu7910 at yahoo.com.cn
Wed Jan 2 07:37:09 CET 2008


Dear all;
       Wishing everyone happy new year!
       In paper (PRL, 75, 172108), it  referred that  the radius Ri is chosen so than the sphere centered at atom i in a crystal contains exactly the valence electronic charge Zi. They said that after the standard total energy calculation within DFT, this radius can be decided. I want to ask if I can calculate this value within wien2k and how to get the radius using wien2k. 
       Thank you very much for your help.
   
  Best Wishes,
     

       
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