[Pw_forum] How to generate pseudo of atoms on a partially occupied position using virtual.x ?

ruizhi zhang rui_zhi_zhang at yahoo.com
Mon Jan 29 03:35:55 CET 2007


Dear all:
   
  I want to study a system in which oxygen atoms are on a partially occupied position. So I need to generate a 'virtual' potential of oxygen using Virtual Crystal Approximation . As has been discussed in the forum, using virtual.x in upftools/
  new pseudopotential = (1-x)V1+xV2
  However, in my case V1 is pseudo of Oxygen and V2 is a vacancy, and I do not know how to deal with it. 
  Can I generate a pseudo of Oxygen specifying the Z valance=0 ? (Maybe it is a stupid idea) and use this as the pseudo of vacancy?
   
  Thank you very much in advance.
   
  Best regards
  ruizhi zhang

 
---------------------------------
8:00? 8:25? 8:40?  Find a flick in no time
 with theYahoo! Search movie showtime shortcut.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: /pipermail/attachments/20070128/5c18099d/attachment.htm 


More information about the Pw_forum mailing list