Hello everyone,
I am trying to simulate a bilayer graphene using tersoff potential.
I want to add LJ potential between layers of graphene to see the effect of stacking.
So, I am adding the following lines:
pair_style hybrid tersoff lj/cut 3.5
pair_coeff * * tersoff 1 SiC_1994.tersoff C NULL
pair_coeff * * tersoff 2 SiC_1994.tersoff NULL C
However, I am getting error as below:
ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:278)
I searched the forum and did not find any solution that works. Could please anyone help me to resolve the problem?
Best regards,
Nima Pirouzmand
Hello everyone,
I am trying to simulate a bilayer graphene using tersoff potential.
I want to add LJ potential between layers of graphene to see the effect of
stacking.
So, I am adding the following lines:
pair_style hybrid tersoff lj/cut 3.5
pair_coeff * * tersoff 1 SiC_1994.tersoff C NULL
pair_coeff * * tersoff 2 SiC_1994.tersoff NULL C
However, I am getting error as below:
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:278)
I searched the forum and did not find any solution that works. Could
please anyone help me to resolve the problem?
you have to specify tersoff twice in the pair_style command, since you are
(correctly) referring to two different sets of tersoff interactions (one
for each layer) in the pair_coeff lines.
BTW: 3.5 is a horribly short cutoff for LJ in metal units. try 12.0 or
14.0.
axel.
Prof. Kohlmeyer,
Thank you for your comment. I modified the commands as below:
pair_style hybrid tersoff tersoff lj/cut 3.5
pair_coeff * * tersoff 1 SiC_1994.tersoff C NULL
pair_coeff * * tersoff 2 SiC_1994.tersoff NULL C
So, I applied tersoff twice in the pair_style command. How ever, I got another error as:
ERROR: Incorrect args for pair coefficients (…/pair_tersoff.cpp:278)
Would you please let me know what is wrong?
Best regards,
Nima Pirouzmand
Prof. Kohlmeyer,
Thank you for your comment. I modified the commands as below:
pair_style hybrid tersoff tersoff lj/cut 3.5
pair_coeff * * tersoff 1 SiC_1994.tersoff C NULL
pair_coeff * * tersoff 2 SiC_1994.tersoff NULL C
So, I applied tersoff twice in the pair_style command. How ever, I got
another error as:
ERROR: Incorrect args for pair coefficients (../pair_tersoff.cpp:278)
Would you please let me know what is wrong?
it works for me with the current version of LAMMPS.
LAMMPS (14 Mar 2016-ICMS)
WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:90)
using 1 OpenMP thread(s) per MPI task
region box block 0 1 0 1 0 1
create_box 2 box
Created orthogonal box = (0 0 0) to (1 1 1)
1 by 1 by 1 MPI processor grid
pair_style hybrid tersoff tersoff lj/cut 3.5
pair_coeff * * tersoff 1 SiC_1994.tersoff C NULL
Reading potential file SiC_1994.tersoff with DATE: 2011-05-03
pair_coeff * * tersoff 2 SiC_1994.tersoff NULL C
Reading potential file SiC_1994.tersoff with DATE: 2011-05-03