Hongsheng: It's just calculation='scf' in &CONTROL http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2933659
Mike michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ On 26-May-2011, at 12:49 AM, Hongsheng Zhao wrote: > 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 "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore." IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
