Dear developers,
I am trying to calculate GW with yambo-5.2.0.
During the calculation, there are a error saying: [Error] Allocation of WF%c failed with code 5014.
Could you please help me solve this problem?
Please see the attached input and LOG files.
Thank you very much.
[Error] Allocation of WF%c failed with code 5014
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[Error] Allocation of WF%c failed with code 5014
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Jinill Cho
Ph.D course | Sungkyunkwan University Mechanical Engineering
2066, Seobu-ro, Jangan-gu, Suwon, 16419, Republic of Korea
Ph.D course | Sungkyunkwan University Mechanical Engineering
2066, Seobu-ro, Jangan-gu, Suwon, 16419, Republic of Korea
- Daniele Varsano
- Posts: 4045
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Re: [Error] Allocation of WF%c failed with code 5014
Dear Jcho,
please sign your posts with your name and affiliation, this is a rule of the forum. You can do once for all by filling your signature in the user profile.
This is a memory issue, and it is due to the fact you are trying to calculate 127*300=38100 quasiparticle correction. This is a big waste of resources, time, and memory as usually the states of interests are the state around the gap. Moreover, the plasmon pole approximation it is not a good approximation for deep states.
My suggestion is to set something like:
Not related with your problem, but please note you are using only 1 RL in your response function:
This will give you out-of-convergence results. You need to check this parameter and bring it to convergence. You can have a look to GW tutorils in the wiki page as for instance:
https://www.yambo-code.eu/wiki/index.ph ... _Rome_2023
Best,
Daniele
please sign your posts with your name and affiliation, this is a rule of the forum. You can do once for all by filling your signature in the user profile.
This is a memory issue, and it is due to the fact you are trying to calculate 127*300=38100 quasiparticle correction. This is a big waste of resources, time, and memory as usually the states of interests are the state around the gap. Moreover, the plasmon pole approximation it is not a good approximation for deep states.
My suggestion is to set something like:
Code: Select all
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|127|15|25|
%
Code: Select all
NGsBlkXp= 1 RL
https://www.yambo-code.eu/wiki/index.ph ... _Rome_2023
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/
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- Posts: 2
- Joined: Fri Jul 12, 2024 10:07 am
Re: [Error] Allocation of WF%c failed with code 5014
Dear Daniele,
I apologize for not following the forum role regarding signing post.
I will ensure my signature is updated in my user post.
And, Thank you for your valuable comments and suggestions.
I missed crucial points before the calculation and now I can understand your detailed feedback.
Best regards,
I apologize for not following the forum role regarding signing post.
I will ensure my signature is updated in my user post.
And, Thank you for your valuable comments and suggestions.
I missed crucial points before the calculation and now I can understand your detailed feedback.
Best regards,
Jinill Cho
Ph.D course | Sungkyunkwan University Mechanical Engineering
2066, Seobu-ro, Jangan-gu, Suwon, 16419, Republic of Korea
Ph.D course | Sungkyunkwan University Mechanical Engineering
2066, Seobu-ro, Jangan-gu, Suwon, 16419, Republic of Korea