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
Unit cell specification
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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liuyuaustin
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Unit cell specification
Austin Liu
Graduate Student, Applied Physics
Bernardi Group, California Institute of Technology
Graduate Student, Applied Physics
Bernardi Group, California Institute of Technology
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Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Unit cell specification
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.
Best,
Daniele
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.
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/
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/