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[lammps-users] Regarding two Tersoff potentials
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[lammps-users] Regarding two Tersoff potentials


From: Sharma MD <sa.md.dtm@...24...>
Date: Sat, 16 Sep 2017 13:50:46 +0530

Hello all,
I am using hybrid pair style under which i am using two tersoff potentials. With first tersoff i am taking the interaction between Be, Be and C and the second tersoff potential is used for C. I assume the C-C interactions with first tersoff are replaced by second tersoff potential. I want to know is it right way to assign C-C interaction by second tersoff.(The program is running without any error)

# There are three types of atoms Cu, Be and C. Cu:1-3, Be-4, C:5-7.
pair_style hybrid tersoff tersoff morse 2.5 eam

pair_coeff * * tersoff 1 BeC.abop.tersoff NULL NULL NULL Be C C C
pair_coeff * * tersoff 2 C.abop.tersoff NULL NULL NULL NULL C C C
pair_coeff 1*3 5*7 morse 0.087 5.14 2.05          
pair_coeff 1*3 1*3 eam Cu_u3.eam
pair_coeff 1*3 4 morse  2.14 5 2.065