[Pw_forum] finding symmetry

ma Yanming yanming_ma at hotmail.com
Tue May 27 20:56:33 CEST 2003

Dear paolo


Yanming Ma PhD
Steacie Institute for Molecular Sciences,
National Research Councils of Canada.
100 Sussex
K1A 0R6

>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
>Pw_forum mailing list
>Pw_forum at pwscf.org

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