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