Hi all, I've learned that the single point energy calculation should be the most appropriate method for any type of convergence testings (whether that be k-point, cutoff, fine grid or cell size). I want to know if there are keywords/flags within PWSCF for single point energy calculation?
Regards. -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
