Dear Daniele,
I am performing a computation on a large orthorhombic supercell for a 2D system which requires only the gamma point as k-point sampling.
I am concerned about using the ws cutoff as I recall that it works better as we increase the k-point sampling, while here we would have only 1 1 1 as k-point. Do you think it would be a problem or is it still better to use ws with respect to a box cut-off?
Best,
Davide Romanin
Coulomb cutoff and vacuum size
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano
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Re: Coulomb cutoff and vacuum size
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Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: Coulomb cutoff and vacuum size
Dear Davide,
having k point sampling or large supercell should be equivalent if the supercell is large enough, so cutoff ws should work.
Of course, you will need to check if the supercell is large enough to guarantee the interaction in the relevant range (note that it would be the same using also the box cutoff).
Best,
Daniele
having k point sampling or large supercell should be equivalent if the supercell is large enough, so cutoff ws should work.
Of course, you will need to check if the supercell is large enough to guarantee the interaction in the relevant range (note that it would be the same using also the box cutoff).
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/