Dear all,
I am doing a dielectric calculation in parallel, but it crashed without with an erroe. I don't know how to deal with it. The input and output files is attached.
Any suggestion would be appreciated.
[ERROR] Requested g-index is above maximum g-vector
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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[ERROR] Requested g-index is above maximum g-vector
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Dongxiao Liu
PhD Student
Graduate School of CAEP,China
PhD Student
Graduate School of CAEP,China
- Daniele Varsano
- Posts: 4002
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: [ERROR] Requested g-index is above maximum g-vector
Dear Dongxiao,
can you also post your yambo input file?
Best,
Daniele
can you also post your yambo input file?
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: 8
- Joined: Wed Jan 23, 2019 1:40 pm
Re: [ERROR] Requested g-index is above maximum g-vector
Dear Daniele,
The yambo.in file is in the attachment.Thanks for your kind help!
Best wishes!
The yambo.in file is in the attachment.Thanks for your kind help!
Best wishes!
You do not have the required permissions to view the files attached to this post.
Dongxiao Liu
PhD Student
Graduate School of CAEP,China
PhD Student
Graduate School of CAEP,China
- Daniele Varsano
- Posts: 4002
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: [ERROR] Requested g-index is above maximum g-vector
Dear Dongxiao,
there is some confusion in your input:
1) You are asking for 3456 bands, but looking at your report and nscf file you calculated a total 1728, you cannot ask more than that.
2) You are calculating a TDDFT spectrum, note that both FxcGRLc and NGsBlkXd are keywords and not name-lists. You should remove the "&" symbol in front of them. I suggest you generate a new input file, you need to modify the values of the variables but not their structure.
Note also that if you assign just 1RL you are neglecting both local field effects and exchange-correlation effects, which is fine, depending on what you aim to calculate, but in this case I would go for and independent particle spectrum which is faster.
Best,
Daniele
there is some confusion in your input:
1) You are asking for 3456 bands, but looking at your report and nscf file you calculated a total 1728, you cannot ask more than that.
2) You are calculating a TDDFT spectrum, note that both FxcGRLc and NGsBlkXd are keywords and not name-lists. You should remove the "&" symbol in front of them. I suggest you generate a new input file, you need to modify the values of the variables but not their structure.
Note also that if you assign just 1RL you are neglecting both local field effects and exchange-correlation effects, which is fine, depending on what you aim to calculate, but in this case I would go for and independent particle spectrum which is faster.
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/
-
- Posts: 8
- Joined: Wed Jan 23, 2019 1:40 pm
Re: [ERROR] Requested g-index is above maximum g-vector
Dear Daniele,
Thanks a lot for your prompt reply. I have modified the yambo.in file according to your suggestions.I hope it works.
Best wishes!
Thanks a lot for your prompt reply. I have modified the yambo.in file according to your suggestions.I hope it works.
Best wishes!
Dongxiao Liu
PhD Student
Graduate School of CAEP,China
PhD Student
Graduate School of CAEP,China