[Pw_forum] On the doping modeling: how to determine all of the non-equivalent doping configurations?

[Hongsheng Zhao]

Dear All,

I use the 2*2*2 supercell of Wurtzite ZnO to construct the doping model. 
   In my case,   two Zn atoms will be substituted by Al in this 
supercell.  I want to calculate all of the non-equivalent doping 
configurations by geometry optimization and then find the  structure 
with lowest total energy.

The issue is the how to determine these non-equivalent doping 
configurations and then construct the correspond input file for each.

Any hints will be highly appreciated.

Best regards.
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China