[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
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