Hi all, I've learned that when using the a large-cell ( i.e., a big box ) to calculate the energy of isolated atom, it should be done without symmetry. But I'm not sure what's the meaning of the "without symmetry" here and how to ensure this when we using a a big box model for this purpose. Any hints on this issue?
Regards -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
