[WARNING] Found non closed shells

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

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sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

[WARNING] Found non closed shells

Post by sdwang » Wed Feb 23, 2022 4:55 am

Dear developers,
I found a warning message in the initial step as in the r_setup as:

[02.03] Reciprocal space
========================


[WARNING] Found non closed shells. Max cutoff will be reduced.
Full and reduced cutoff: 35821.3 140000. [mHa]
I used ONCV pseudopotentials. I think this would affect the final results and how to solve this problem?
Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: [WARNING] Found non closed shells

Post by Daniele Varsano » Wed Feb 23, 2022 8:39 am

Dear Shudong,
I do not think that the final results will be affected.
You can anyway try to converge the exchange self energy and see if the Max Gvecs are enough to get converged results.
Similarly you can compare the E_xc value calculated by yambo and QE.

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/

sdwang
Posts: 287
Joined: Fri Apr 09, 2010 12:30 pm

Re: [WARNING] Found non closed shells

Post by sdwang » Wed Feb 23, 2022 8:56 am

Dear Daniele,
Thanks for your suggestions! I will do that soon.

Best

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn

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