[Pw_forum] finding symmetry
yanming_ma at hotmail.com
Tue May 27 20:56:33 CEST 2003
Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] finding symmetry
>Date: Tue, 27 May 2003 19:00:06 +0200
>On Friday 23 May 2003 16:37, ma Yanming wrote:
> > [...] this problem is from that the fractional translation
> > is incompatible with the FFT grid.
> > Is this behavior of finding less symmetries harmful to the calculation
> > without concerning the calculating time?
>no, it is not. The system must converge to the solution with the
>good symmetry, whether it is imposed or not.
> > How to solve it if I have to fix the unit cell and ecutwfc?
>you can specify in input a slightly enlarged (or reduced, at your risk)
>FFT grid that is commensurate with the fractional translation
>Paolo Giannozzi e-mail: giannozz at nest.sns.it
>Scuola Normale Superiore Phone: +39/050509412
>Piazza dei Cavalieri 7 Fax: +39/050509417, 050563513
>I-56126 Pisa, Italy Office: Lab. NEST, Via della Faggiola 19
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