crash with the BSE and netcdf

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

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dagosta
Posts: 9
Joined: Thu Mar 22, 2018 8:45 am

crash with the BSE and netcdf

Post by dagosta » Fri Sep 21, 2018 8:10 am

Hi,

I have received consistently this error with my calculations - I did restart from a clean QE calculation to avoid spurious or corrupted databases. I am using Yambo 4.2.2 with a internally compiles netCDF.

At the end of the calculation I get
P0014: [ERROR] STOP signal received while in :[05.03] Independent Particles absorption
P0014: [ERROR] File ; Variable DIP_iR_k_0001_spin_0001; NetCDF: Not a valid ID

I attach the input file and one of the log files for Yambo. I cannot upload the report since it is too big.

How can I solve this problem?

Cheers,
Roberto
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Roberto D'Agosta
Nano-Bio Spectroscopy Group
Av de Tolosa 72
Donostia-San Sebastian
Spain

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Daniele Varsano
Posts: 2102
Joined: Tue Mar 17, 2009 2:23 pm
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Re: crash with the BSE and netcdf

Post by Daniele Varsano » Fri Sep 21, 2018 8:40 am

Ciao Roberto,
not easy to understand, we should reproduce the error,
anyway, this is a quite old version of Yambo, I strongly suggest you upgrade to a more recent version as many things are changed since then and bugs have been fixed.
If you want to use the QE database you already have it is possible you need to convert them to a new format, there is a ypp option to do that.

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/

dagosta
Posts: 9
Joined: Thu Mar 22, 2018 8:45 am

Re: crash with the BSE and netcdf

Post by dagosta » Fri Sep 21, 2018 9:17 am

Daniele,

I am confused, isn't the 4.2.2 the latest version? No, I see there is 4.2.3 version. I try that.

Cheers,
Roberto
Roberto D'Agosta
Nano-Bio Spectroscopy Group
Av de Tolosa 72
Donostia-San Sebastian
Spain

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Daniele Varsano
Posts: 2102
Joined: Tue Mar 17, 2009 2:23 pm
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Re: crash with the BSE and netcdf

Post by Daniele Varsano » Fri Sep 21, 2018 10:14 am

Ciao Roberto,
we still have to push the bug fix, if you plan to do BSE calculations for a collinear spin case better to wait.
We will do it asap.

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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Daniele Varsano
Posts: 2102
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: crash with the BSE and netcdf

Post by Daniele Varsano » Fri Sep 21, 2018 10:53 am

Hi Roberto,
please find here the last release 4.2.4 where the bug has been fixed:
https://github.com/yambo-code/yambo/wik ... gz-format)

Sorry for the last message, I got confused with the release numbering.

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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