Unit cell specification

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

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Unit cell specification

Postby liuyuaustin » Tue Jun 26, 2018 4:26 am

This may be a silly question, but how does yambo read in the unit cell crystal structure? I have some runs where it is able to detect that it (e.g. HCP) in [02.01] Unit cells, and some runs where it is not detected (Unit cell is unknown). Is there a way to specify this explicitly in the input file?

Austin Liu
Graduate Student, Applied Physics
Bernardi Group, California Institute of Technology
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Joined: Thu Aug 10, 2017 8:34 pm

Re: Unit cell specification

Postby Daniele Varsano » Tue Jul 17, 2018 9:45 am

Dear Austin,
there is no way to specify in input as it is read from the QE calculations via the p2y interface.
Even if you found "Unit cell is unknown)" check the cell parameters if they are equivalent to ones of the QE calculations.
In this case, the message you found should be harmless.

Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
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Daniele Varsano
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