[Error] Allocation of WF%c failed with code 5014

[Jcho]

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.

[Daniele Varsano]

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:

Code: Select all

%QPkrange                        # [GW] QP generalized Kpoint/Band indices
1|127|15|25|
% 

Not related with your problem, but please note you are using only 1 RL in your response function:

Code: Select all

NGsBlkXp= 1                RL   

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

[Jcho]

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,