PW users please read: non symmorphic symmetries

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PW users please read: non symmorphic symmetries

Postby 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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Re: PW users please read: non symmorphic symmetries

Postby 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
Institut Neel, CNRS/UJF ABINEEL group
25 rue des Martyrs BP 166, B√Ętiment D
38042 Grenoble cedex 9 France
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