Errors in BSE calculations with truncated coulomb potential

Various technical topics such as parallelism and efficiency, netCDF problems, the Yambo code structure itself, are posted here.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan, Nicola Spallanzani

Post Reply
Guo_BIT
Posts: 30
Joined: Tue Jun 06, 2023 2:55 am

Errors in BSE calculations with truncated coulomb potential

Post by Guo_BIT » Mon Dec 18, 2023 1:21 pm

Dear developers, I get this error-message when I try to run Bethe-Salpeter equation calculation with the Coulomb cutoff technique

Code: Select all

 <50s> P100-n42: [04.01.04.01] Screened interaction header I/O
P100-n42: [ERROR] STOP signal received while in[04.01.04.01] Screened interaction header I/O
P100-n42: [ERROR] Reading File ./2D_MOD_BSE//ndb.pp_fragment_1; Variable X_Q_1; NetCDF: Start+count exceeds dimension bound
I tried to change PAR_def_mode, node(N) or number of CPUs, but they are not useful :cry: . I have added all the relevant files to the attachment

Thanks in advance for your help.
You do not have the required permissions to view the files attached to this post.
Jingda Guo
Beijing Institute of Technology

User avatar
Daniele Varsano
Posts: 3980
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: Errors in BSE calculations with truncated coulomb potential

Post by Daniele Varsano » Tue Dec 19, 2023 10:19 am

Dear Jingda,

it seems an I/O error, and I do not think it is related to the use of the truncated coulomb potential.
Not easy to understand what's going wrong. What you can try is to remove the ndb.pp* files and recalculate the screening in the same run of BSE.
To save time, you can calculated just the static screening (em1s).

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/

Guo_BIT
Posts: 30
Joined: Tue Jun 06, 2023 2:55 am

Re: Errors in BSE calculations with truncated coulomb potential

Post by Guo_BIT » Thu Dec 21, 2023 12:30 pm

Dear Daniele,

thank you for your reply. I have deleted ndb.pp* files, and there are currently no errors reported for the my screening calculation :D . Thank you very much.
Jingda Guo
Beijing Institute of Technology

Post Reply