Dear all,

I have two questions about "compute heat/flux" command.

1) Now I'm using "compute heat/flux" command to calculate thermal conductivity of graphene. And I'm using AIREBO and tersoff potential which are not pair potentials.

Can "compute heat/flux" command calculate the heat flux with AIREBO and tersoff potentials?

I find that "compute heat/flux" command can't be used with many body potential from the answer in 2009 but it can be used with many body potential from the answer in 2010.

What is the right answer?

2) Can "compute heat/flux" command be used for 2 component system?

Sincerely,

Jeong

Comments below.

Dear all,

I have two questions about "compute heat/flux" command.

1) Now I'm using "compute heat/flux" command to calculate thermal conductivity of graphene. And I'm using AIREBO and tersoff potential which are not pair potentials.

Can "compute heat/flux" command calculate the heat flux with AIREBO and tersoff potentials?

I find that "compute heat/flux" command can't be used with many body potential from the answer in 2009 but it can be used with many body potential from the answer in 2010.

What is the right answer?

yes, it can be used with any potential in LAMMPS.

2) Can "compute heat/flux" command be used for 2 component system?

I believe so, so long as you are calculating the kappa of the entire system.