[Pw_forum] Single point energy calculation within PWSCF.
zhaohscas at yahoo.com.cn
Wed May 25 18:49:18 CEST 2011
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?
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
More information about the users