Dear all,
I would like to use the Coulomb Cutoff in a single-layer of BN (with c parameter 100 au). I suppose I set the following variables
CUTGeo="box z"
CUTBox
0 | 0 | 30
This means that I am applying a Coulomb Cuttof of L/2 = 30 or L/2 = 15?
Thanks,
Alejandro.
Coulomb Cutoff in Layer
Moderators: myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
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amolina
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Coulomb Cutoff in Layer
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain
Institute of Materials Science (ICMUV)
University of Valencia, Spain
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Daniele Varsano
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Re: Coulomb Cutoff in Layer
Dear Alejandro,
in this way you are cutting the interaction for |r-r'|> 15.
Sorry if this variable is not well documented.
Best,
Daniele
in this way you are cutting the interaction for |r-r'|> 15.
Sorry if this variable is not well documented.
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/