[Pw_forum] Single point energy calculation within PWSCF.

Michael Sullivan Michael at ihpc.a-star.edu.sg
Wed May 25 06:59:13 CEST 2011


It's just calculation='scf' in &CONTROL

michael at ihpc.a-star.edu.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

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