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[ERROR] Requested g-index is above maximum g-vector
Posted: Tue Dec 08, 2020 12:06 am
by Roman
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.
Re: [ERROR] Requested g-index is above maximum g-vector
Posted: Tue Dec 08, 2020 8:52 am
by Daniele Varsano
Dear Dongxiao,
can you also post your yambo input file?
Best,
Daniele
Re: [ERROR] Requested g-index is above maximum g-vector
Posted: Tue Dec 08, 2020 1:51 pm
by Roman
Dear Daniele,
The yambo.in file is in the attachment.Thanks for your kind help!
Best wishes!
Re: [ERROR] Requested g-index is above maximum g-vector
Posted: Tue Dec 08, 2020 4:09 pm
by Daniele Varsano
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
Re: [ERROR] Requested g-index is above maximum g-vector
Posted: Wed Dec 09, 2020 1:43 pm
by Roman
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!