Error in yambo reading files

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Error in yambo reading files

Postby khyeoh » Fri May 31, 2019 1:19 pm

Dear all,

I am new to Yambo. I have gone through the tutorial on calculating the quasi-particle band structure of a bulk h-BN. I am trying to calculate the quasi-particle band structure of monolayer antimony (antimonene). I have set-up the input file (see attachment). However when I run it, I obtained the following error:

[ERROR] STOP signal received while in :[06.01] G0W0 (W PPA)

[ERROR]EMPTY WF index b:10 k:1 spin:1 ID:0

I notice that this error always appear when the upper limit of GbndRnge is more than 9.
In this case here, 9 is the total number of band when I calculated the band structure at PBE level. As far as I know, GbndRnge is one of the of the convergence parameter.

Appreciate if anyone can give me some advice on this

Thanks
Yeoh KH
UTAR, Malaysia
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Re: Error in yambo reading files

Postby Daniele Varsano » Fri May 31, 2019 1:26 pm

Dear Yeoh,

I notice that this error always appear when the upper limit of GbndRnge is more than 9.
In this case here, 9 is the total number of band when I calculated the band structure at PBE level.

This is indeed the problem, you cannot ask for more bands than ones you calculate in the ground state. The number of bands you include in the nscf calculations is the maximum number
of bands you can include GbndRnge or BndsRnXp, so it has to be large enough to get convergence in the GW calculation.

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/
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Daniele Varsano
 
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Re: Error in yambo reading files

Postby khyeoh » Fri May 31, 2019 1:51 pm

Dear Dr. Daniele,

Thank you so much for your prompt reply!
This is very helpful.
khyeoh
 
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