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
How to set box cutoff in truncated coulomb potential
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
- jasonhan0710
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- Location: China
How to set box cutoff in truncated coulomb potential
Jason Han
Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China
Assistant Professor
Department of Physics
National University of Defense Technology
Hunan, China
- Daniele Varsano
- Posts: 3816
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: How to set box cutoff in truncated coulomb potential
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
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/
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/