[Pw_forum] On the doping modeling.

Hongsheng Zhao zhaohscas at yahoo.com.cn
Sat Dec 25 04:42:47 CET 2010

Dear PWSCF users,

I've 2*2*2 supercell of hcp Mg and want doping Al into it.  Suppose 2 atoms will be substituted by Al in this supercell, I want to know which 2 atoms should I selected to do the substitution.  

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
GnuPG DSA: 0xD108493


More information about the users mailing list