[Wien] Partial atomic charge analysis

[Lijun Zhang]

Dear users,
  
As far as known, we can analyze partial densities of states using WIEN2K. 
  Can we integrate these partial densities of states to obtain partial atomic 
  charges? If we can, are results dependent on the choice of muffin-tin 
  spherical radius, and how to appropriately take the overlapping charge  
  between atoms  into account?
  It is known that these calculations can be well performed with Mulliken-
  population analysis in CASTEP code.
  Any reply will be appreciated.
   
  Best regards
   
   


Lijun Zhang 
National Lab of Superhard Materials
Jilin University
Changchun,130012
P.R.China
Email: lijun_physics at yahoo.com.cn
 		
---------------------------------
 Mp3疯狂搜-新歌热歌高速下   
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20061011/dd9b9152/attachment.html