How to set box cutoff in truncated coulomb potential

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

Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan

Post Reply
User avatar
jasonhan0710
Posts: 58
Joined: Wed Dec 23, 2020 6:48 am
Location: China

How to set box cutoff in truncated coulomb potential

Post by jasonhan0710 » Fri Jan 14, 2022 12:28 pm

Dear All,

For a 2D system, how to set "cut box" values in truncated coulomb potential calculation? Should the "cut box" slightly smaller than the cell size in the non periodic direction or should it slightly smaller than the vacuum spacing size?

Best,
Jason
Jason Han

Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China

User avatar
Daniele Varsano
Posts: 3773
Joined: Tue Mar 17, 2009 2:23 pm
Contact:

Re: How to set box cutoff in truncated coulomb potential

Post by Daniele Varsano » Fri Jan 14, 2022 1:54 pm

Dear Jason,
it should be slightly smaller than the cell size.
For your info we have developed an alternative and much more efficient method to treat 2D systems and it will be released soon, substituting the cutoff box treatment.

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/

Post Reply