BSE diagonalization solver error

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.

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

haseebphysics1
Posts: 145
Joined: Sat Aug 17, 2019 2:48 pm

Re: BSE diagonalization solver error

Post by haseebphysics1 » Fri Sep 04, 2020 11:20 pm

Thanks, dear Davide & Daniele.
Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

haseebphysics1
Posts: 145
Joined: Sat Aug 17, 2019 2:48 pm

Re: BSE diagonalization solver error

Post by haseebphysics1 » Fri Sep 11, 2020 4:16 pm

haseebphysics1 wrote:
Sun Apr 12, 2020 12:15 am
Hi developers,

I've encountered the following error while diagonalizing the BSE matrix.

Code: Select all

 <01m-49s> P4-compute-0-2.local: [WARNING]Allocation attempt of WS%v_cmplx of zero size.
P4-compute-0-2.local: [ERROR] STOP signal received while in :[07.01] Diago Solver @q1
P4-compute-0-2.local: [ERROR]LINEAR ALGEBRA driver [PARALLEL_HERMITIAN_diagonalization]:performing P(Z/C)HEEV
All the relevant files are attached to identify the problem.


Thanks,
Dear Developers,

I faced the same error again (for another calculation). I don't think that currently, it is due to memory!
Can someone please suggest a possible remedy?

Regards,
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Haseeb Ahmad
MS - Physics,
LUMS - Pakistan

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: BSE diagonalization solver error

Post by Daniele Varsano » Fri Sep 11, 2020 4:38 pm

Dear Haseeb,
perhaps you can have a try to perform a serial diagonalization:

Code: Select all

BS_nCPU_LinAlg_DIAGO= 1
Even if a large matrix such that you have (dim=44640) may take a very long time.

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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