[Pw_forum] Single point energy calculation within PWSCF.

mohnish pandey mohnish.iitk at gmail.com
Wed May 25 07:15:05 CEST 2011

Dear Hongsheng!
 The flag is "calculation" = 'scf' for single point energy calculation. But
I will suggest you if you want  to test the convergence for structure then
you must relax the atomic position as well as cell volume, because the
single point energy calculation will not relax the stress and forces. So for
bulk structures "calculation = 'vc-relax' is the way to test the convergence
with respect to energy, because that will release the stress and forces in
the system. I hope it helps. Feel free to ask any doubt further.

On Wed, May 25, 2011 at 10:19 PM, Hongsheng Zhao <zhaohscas at yahoo.com.cn>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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> Pw_forum at pwscf.org
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Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
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