force symmorphic

Run-time issues concerning Yambo that are not covered in the above forums.

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force symmorphic

Postby samaneh » Sun Apr 06, 2014 11:23 am

Hi there,
Would you please explain why we use "force_symmorphic= .true." in the scf and nscf calculations (pwscf) for running yambo???
Thanks
S. Ataei, PhD student of Condensed matter, University of Tehran, Iran
S. Ataei, PhD student at University of Tehran, Iran.
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Re: force symmorphic

Postby Daniele Varsano » Sun Apr 06, 2014 1:52 pm

Dear Samaneh,
this is simply because non-symmorphic symmetries, as fractional translations, are not supported.
If you do not put this keyword, you can have non-uniform q-grids and these are not supported by yambo.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
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