Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).

Run-time issues concerning Yambo that are not covered in the above forums.

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lyzhao
Posts: 40
Joined: Tue May 31, 2016 8:02 am

Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).

Post by lyzhao » Thu Jan 06, 2022 4:25 pm

Dear all,
I know from http://www.yambo-code.org/wiki/index.ph ... rial:_h-BN
that the LongDrXp is set to be a non-specific value: LongDrXp=(1,1,1).

Now, my question is when we should set the LongDrXp to be a non-specific value: LongDrXp=(1,1,1).
I have noticed a related post, viewtopic.php?f=13&t=1588&p=10530&hilit=LongDrXp#p10530
but I am still puzzled.
For example, if I want to calculate the GW band structure for a two-dimensional system (highly anisotropic), how to set LongDrXp?

Best regards.
Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).

Post by Daniele Varsano » Thu Jan 06, 2022 5:30 pm

Dear Youzhao,

in general, the choice (1,1,1) provides a good estimation of a proper average with respect to the three cartesian directions.
For a 2D system lying in the xy plane (1,1,0) is a good choice.

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/

lyzhao
Posts: 40
Joined: Tue May 31, 2016 8:02 am

Re: Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).

Post by lyzhao » Fri Jan 07, 2022 1:02 am

Dear Daniele,
Great thanks for your help.

Best regards.
Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao

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