PW users please read: non symmorphic symmetries

Come here to discuss issues with using the p2y converter from PWscf to Yambo, how to best run PWscf , link with the IOTK library, and so on.

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andrea marini
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PW users please read: non symmorphic symmetries

Post by andrea marini » Wed Apr 01, 2009 9:34 am

Yambo can work only by using symmorphic symmetries.

We will add a run-time check in order to prevent the use of translations. But, in the meantime, be careful and check ALWAYS that your symmetry group does not contain translations.
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

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claudio
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Re: PW users please read: non symmorphic symmetries

Post by claudio » Mon Jun 22, 2009 9:54 am

In the new version of PWSCF, still in CVS http://qe-forge.org/snapshots.php?group_id=10, it has been introduced
a new input variable force_symmorphic to force the symmetry group to be symmorphic by disabling symmetry operations
having an associated fractionary translation. This flag has to be set .true. for all calculations with YAMBO.
Claudio Attaccalite
[CNRS/ Aix-Marseille Université/ CINaM laborarory / TSN department
Campus de Luminy – Case 913
13288 MARSEILLE Cedex 09
web site: http://www.attaccalite.com

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