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

[Eyvaz Isaev]

Hi, 

>   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?
>

I think you are out of lucky. Because there is no
opprtunity in pseudopotentials to consider partially
occupied positions.  To deal with this problem you can
use the EMTO code. 
 
Bests,
Eyvaz.


   
>   Thank you very much in advance.
>    
>   Best regards
>   ruizhi zhang
> 
>  
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