[Pw_forum] On the doping modeling.
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.
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