Hello dear lammps users,
i have a problem in my simulation, i’m using two different tersoff potential to define the interaction between boron and nitrogen atoms, and silicon in another material.
this is my input:
pair_style hybrid lj/cut 10 tersoff tersoff
pair_coeff * * tersoff 1 BN.tersoff B N NULL
pair_coeff * * tersoff 2 Si.tersoff NULL NULL Si
pair_coeff 1 3 lj/cut 0.0116 0.162
pair_coeff 2 3 lj/cut 0.0072 0.154
in the middle of simulation, boron nitride nanosheet which its interaction defined in the line 2, becomes completely unstable, is there any mistake in the input of pair_style hybrid commands?
Your help will be appreciated.
Thank you so much in advance
Hello dear lammps users,
i have a problem in my simulation, i'm using two different tersoff potential
to define the interaction between boron and nitrogen atoms, and silicon in
another material.
this is my input:
pair_style hybrid lj/cut 10 tersoff tersoff
pair_coeff * * tersoff 1 BN.tersoff B N NULL
pair_coeff * * tersoff 2 Si.tersoff NULL NULL Si
pair_coeff 1 3 lj/cut 0.0116 0.162
pair_coeff 2 3 lj/cut 0.0072 0.154
in the middle of simulation, boron nitride nanosheet which its interaction
defined in the line 2, becomes completely unstable, is there any mistake in
the input of pair_style hybrid commands?
i don't see any obvious mistake here, but there are many, many little
things that can be wrong in the remainder of the input.
beyond that, have you tested the BN.tersoff potential file
independently in a tersoff-only simulation to correctly represent a BN
nanosheet and various of its properties and - of course - without
crashing? what does the publication say that describes it, which kind
of system it was parameterized for?
axel.
Thank you so much dear Axel,
Yes this potential has been tested many times for the systems that only includes boron nitride atoms, and it always works well.
I have a boron nitride nanosheet and a silicon cluster. silicon cluster moves with a constant velocity to impact the boron nitride nanosheet. Everything seems to be fine in the first 500000 ±50 steps, but suddenly boron nitride nanosheets start to explode.
Once again, thank you so much for your time, I am really appreciated.
Thank you so much dear Axel,
Yes this potential has been tested many times for the systems that only
includes boron nitride atoms, and it always works well.
I have a boron nitride nanosheet and a silicon cluster. silicon cluster
moves with a constant velocity to impact the boron nitride nanosheet.
Everything seems to be fine in the first 500000 +-50 steps, but suddenly
boron nitride nanosheets start to explode.
there is not enough information here to give any specific advice.
there are lots of possible reasons for problems and, e.g., if your
"many times" uses of the BN potential parameters were done under
different conditions, that doesn't mean anything.
if you are concerned about pair_style hybrid, i would consider a test
simulation that uses a BN cluster instead of a Si cluster.
that run would be possible with using only the tersoff style and just
one set of potential parameters.
axel.