|From:||Axel Kohlmeyer <akohlmey@...24...>|
|Date:||Wed, 26 Jul 2017 07:26:48 -0400|
Dear Axel,Thanks! I think it will be OK if there is only KC potential. However, people usually use REBO+KC potential to simulate few layers of graphene. The command is like follows, as is in the documentation of pair_style kolmogorov/crespi/z:pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0pair_coeff * * rebo CH.airebo C Cpair_coeff 1 2 kolmogorov/crespi/z CC.KC C CIn this case, I can not use "pair_coeff 1*2 1*2 kolmogorov/crespi/z CC.KC C C" instead since it will change the interaction.I know that the neighbor list is already built for types 1 1 in pair_airebo.cpp. My question is how to invoke this neighbor list in the new pair style I'm implementing?
Do you have any suggestion?
Thank you very much!Best,OuyangOn Wed, Jul 26, 2017 at 6:26 PM, Axel Kohlmeyer <akohlmey@...24...> wrote:On Wed, Jul 26, 2017 at 3:16 AM, ouyang <w.g.ouyang@...24...> wrote:Hi all,Recently I want to add the correct local normals to the Kolmogorov-Crespi (KC) potential based on the present version of KC potential (pair_kolmogorov_crespi_z.cpp) in USER-MISC package in LAMMPS.The present version of KC potential in LAMMPS assumes that all normals are along the z-axis, which leads this potential only valid for flat surfaces (e.g., not valid for carbon nanotubes). So I want to add the correct local normals to this KC potential.When implementing the code, I met a problem. Assuming there are two layers of graphene with the atoms in the bottom layer setting to type 1 and the atoms in the top layer setting to type 2. This present KC potential is invoked in the input file like follows:pair_style hybrid/overlay kolmogorov/crespi/z 20.0pair_coeff * * nonepair_coeff 1 2 kolmogorov/crespi/z CC.KC C CAs a result, only the neighbor list between types 1 and 2 is built and there is no neighbor list built for the atoms within one layer (i.e., types 1 1 and types 2 2). Therefore, to calculate the local normals, I need to build a neighbor list for the atoms within one layer. I tried to build this neighbor list by introducing another cutoff but I failed.Does anyone has an idea for how to build this neighbor list? Thank you in advance!please replace:pair_coeff 1 2 kolmogorov/crespi/z CC.KC C Cwith:pair_coeff 1*2 1*2 kolmogorov/crespi/z CC.KC C Cand the neighbor list handed to the kolmogorov/crespi/z calculation will contain all pairs you are asking for.for details of the syntax, please see the documentation of the pair_coeff command.axel.Best,Ouyang
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