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
