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BSE kernel
Posted: Tue Sep 05, 2023 9:38 am
by dmachiri
I am running BSE calculation on a system containing 50 electrons. The calculation stops indefinitely with no error. I have tried to vary BSENGBlk but it doesn't work. I have attached the input file, report file and one of the log files. I am using 4 nodes with 24 processors each.
Kindly help.
Re: BSE kernel
Posted: Wed Sep 06, 2023 1:27 am
by lyzhao
Dear dmachiri,
I think you are running a BSE calculation with too large BSK (16x15x512=122880) for your computer.
You can try to reduce:
10 | 40 | # [BSK] Bands range
to 21 | 30 |, then increase, check convergence.
Best regards.
Re: BSE kernel
Posted: Mon Sep 11, 2023 11:10 am
by Daniele Varsano
Dear dmachiri,
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.
As suggested by lyzhao it is possible you have memory problem, you can try to reduce the number of bands and check the convergence gradually or try to reduce the number of CPU per node in order to have more memory avialable.
Please, also note that BSENGBlk= 2 RL, is for sure out-of-convergence.
Best,
Daniele