Dear developers,
I found a warning message in the initial step as in the r_setup as:
[02.03] Reciprocal space
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[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
[WARNING] Found non closed shells
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano
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sdwang
- Posts: 299
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Daniele Varsano
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Re: [WARNING] Found non closed shells
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
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/
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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sdwang
- Posts: 299
- Joined: Fri Apr 09, 2010 12:30 pm
Re: [WARNING] Found non closed shells
Dear Daniele,
Thanks for your suggestions! I will do that soon.
Best
Shudong
Thanks for your suggestions! I will do that soon.
Best
Shudong