small fixes

This commit is contained in:
Axel Kohlmeyer
2021-08-17 16:13:01 -04:00
parent 05bd545cd3
commit 0906e94207
3 changed files with 6 additions and 11 deletions

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@ -1,14 +1,12 @@
# Lebedeva Potential. Original values from Lebedeva. May be played with ;)
# DATE: 2018-11-28 UNITS: metal CONTRIBUTOR: Zbigniew Koziol softquake@gmail.com CITATION: Z. Koziol et al.: https://arxiv.org/abs/1803.05162
#
# Cite as: Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov, Yurii E. Lozovik, Boris V. Potapkin,
# Modeling of graphene-based NEMS
# Physica E 44 (6), 949 (2012)
# https://doi.org/10.1016/j.physe.2011.07.018
#
# Parameters must be in this order as here, otherwise their values may be changed.
# Lebedeva Potential. https://doi.org/10.1016/j.physe.2011.07.018
# Parameters must be in this order as here, otherwise their values may be changed.
# The last one, S, is convenient for scaling the potential amplitude. S is a multiplication factor for A, B, C
# A B C z0 alpha D1 D2 lambda1 lambda2 S
# These are values according to Levedeva et al
#C C 10.510 11.6523.34 35.883 3.34 4.16 -0.86232 0.10049 0.48703 0.46445 1.0
#
# These are values by Z. Koziol et al.: https://arxiv.org/abs/1803.05162
C C 14.558 21.204 1.8 3.198 4.16 -0.862 0.10049 0.6 0.4 1.0

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@ -142,9 +142,7 @@ double PairDRIP::init_one(int i, int j)
Param& p = params[iparam_ij];
// max cutoff is the main cutoff plus the normal cutoff such that
double cutmax = p.rcut + p.ncut;
return cutmax;
return p.rcut + p.ncut;
}
/* ----------------------------------------------------------------------

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@ -9,7 +9,6 @@ prerequisites: ! |
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 16.0
post_commands: ! ""
input_file: in.bilayer
pair_style: hybrid/overlay ilp/graphene/hbn 16.0 1