[Pw_forum] Single point energy calculation within PWSCF.

[Michael Sullivan]

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



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