diff --git a/potentials/CC.Lebedeva b/potentials/CC.Lebedeva index 930f7b4328..b5599ee0a6 100644 --- a/potentials/CC.Lebedeva +++ b/potentials/CC.Lebedeva @@ -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 diff --git a/src/INTERLAYER/pair_drip.cpp b/src/INTERLAYER/pair_drip.cpp index b1e877e3ee..dd5277e88c 100644 --- a/src/INTERLAYER/pair_drip.cpp +++ b/src/INTERLAYER/pair_drip.cpp @@ -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; } /* ---------------------------------------------------------------------- diff --git a/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml b/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml index 81f39c1d1d..81f72ec0a9 100644 --- a/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml +++ b/unittest/force-styles/tests/manybody-pair-ilp-graphene-hbn.yaml @@ -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