Errors in BSE calculation at Diago Solver @q1

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

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Daniele Varsano
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Re: Errors in BSE calculation at Diago Solver @q1

Post by Daniele Varsano » Thu Oct 14, 2021 9:02 am

Dear Jason,

1) there is most probably something wrong in the compilation of the yambo 5.0.
In order to spot the origin of the NaN can you post the report file of the GW calculation done with the 5.0?

2) I do not think that you have memory problem in your diagonalization as you are dealing with small matrixes, most probably it is related with the NaN you encounter in the GW calculation.


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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