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.
Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
- Posts: 44
- Joined: Tue May 31, 2016 8:02 am
Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).
Youzhao Lan
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao
- Daniele Varsano
- Posts: 3848
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).
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
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/
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: 44
- Joined: Tue May 31, 2016 8:02 am
Re: Question about setting LongDrXp to be a non-specific value: LongDrXp=(1,1,1).
Dear Daniele,
Great thanks for your help.
Best regards.
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
College of Chemistry and Materials Science,
Zhejiang Normal University,
Jinhua, Zhejiang, China.
HomePage: http://blog.sciencenet.cn/u/lyzhao