Dear developers,
I started the yambo calculation from a spin-polarized calculation ((ie without spin-orbit coupling) of a AFM material. The GW was done correctly, but the BSE calculation always stop abruptly at Diago Solver step without any warrnings.
[04.02.01] Diago Solver @q1
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What's wrong with it?
The input and output files are attached.
BSE for spin polarized calculations
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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- Posts: 4
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BSE for spin polarized calculations
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Dan Wang
PhD
Department of Physics
Tsinghua University
Beijing 100084
China
PhD
Department of Physics
Tsinghua University
Beijing 100084
China
- Daniele Varsano
- Posts: 4047
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE for spin polarized calculations
Dear Danslie,
please sign your post with your name and affiliation, this is a rule of the forum, and you can do once for all by filling the signature in your user profile.
Most probably it is a memory issue, you are trying to diagonalize a quite large matrix.
You can try the following:
1) Use the scalapack (parallel linear algebra) for full diagonalization by setting, e.g. :
but I'm not very confident it will work. This should have been activated by default, but it seems that did not happen, as I can see in the log that yambo is using serial linear algebra.
2) If you are interested in the spectrum only (i.e. without eigenvectors) you can consider using the haydock solver setting:
BSSmod= "h"
3) If you are also interested in eigenvectors, you can use the slepc algorithm, this will provide you the first eigenvectors.
In order to use the slepc procedure, you will need to recompile the code linking these libraries.
Best,
Daniele
please sign your post with your name and affiliation, this is a rule of the forum, and you can do once for all by filling the signature in your user profile.
Most probably it is a memory issue, you are trying to diagonalize a quite large matrix.
You can try the following:
1) Use the scalapack (parallel linear algebra) for full diagonalization by setting, e.g. :
Code: Select all
BS_nCPU_LinAlg_DIAGO=4
2) If you are interested in the spectrum only (i.e. without eigenvectors) you can consider using the haydock solver setting:
BSSmod= "h"
3) If you are also interested in eigenvectors, you can use the slepc algorithm, this will provide you the first eigenvectors.
Code: Select all
BSSmod= "s"
Code: Select all
./configure --enable-slepc-linalg ...
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/
-
- Posts: 4
- Joined: Mon Sep 23, 2019 3:20 am
Re: BSE for spin polarized calculations
Thank you for your quick reply. Sorry for the missing of my name and affiliation in my first post.
I will try your suggestions to see if it works.
Best
Dan Wang
I will try your suggestions to see if it works.
Best
Dan Wang
Dan Wang
PhD
Department of Physics
Tsinghua University
Beijing 100084
China
PhD
Department of Physics
Tsinghua University
Beijing 100084
China
-
- Posts: 4
- Joined: Mon Sep 23, 2019 3:20 am
Re: BSE for spin polarized calculations
It should be a memory issue. When I turned into haydock solver, it works. But I'm instrested in eigenvectors, maybe I sholud try your third suggestions.Daniele Varsano wrote: ↑Wed Oct 16, 2024 7:08 am Dear Danslie,
please sign your post with your name and affiliation, this is a rule of the forum, and you can do once for all by filling the signature in your user profile.
Most probably it is a memory issue, you are trying to diagonalize a quite large matrix.
You can try the following:
1) Use the scalapack (parallel linear algebra) for full diagonalization by setting, e.g. :but I'm not very confident it will work. This should have been activated by default, but it seems that did not happen, as I can see in the log that yambo is using serial linear algebra.Code: Select all
BS_nCPU_LinAlg_DIAGO=4
2) If you are interested in the spectrum only (i.e. without eigenvectors) you can consider using the haydock solver setting:
BSSmod= "h"
3) If you are also interested in eigenvectors, you can use the slepc algorithm, this will provide you the first eigenvectors.In order to use the slepc procedure, you will need to recompile the code linking these libraries.Code: Select all
BSSmod= "s"
Best,Code: Select all
./configure --enable-slepc-linalg ...
Daniele
When I turn on spin-orbital coupling and use the same settings as in spin-polarized calculations, the diagonalization of BSE was done successfully. Does it mean spin-polarized calculation needs more memory?
Best,
Dan Wang
Dan Wang
PhD
Department of Physics
Tsinghua University
Beijing 100084
China
PhD
Department of Physics
Tsinghua University
Beijing 100084
China
- Daniele Varsano
- Posts: 4047
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: BSE for spin polarized calculations
Dear Dan,
you can track the memory footprint in the log file.
Best,
Daniele
you can track the memory footprint in the log file.
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/