[lammps-users] Compute Heat/Flux with Periodic Boundary Condition

Dear users,
I tried to compute thermal conductivity of Copper using Morse potential.

When periodic boundary condition is applied in 3 directions as p p p, thermal conductivity graph looks like the Ar example. But, when I use ‘boundary s s s’, thermal conductivity oscillate frequently and the value is not resonable. When I tried supercell ‘boundary p p p’, the result was same.

Is Heat/Flux command not compatible with the structures with free surfaces ?


If should be, but you have to think about where the heat is going
that you're transferring in the model, and the formulas in the MP
papers assume a periodic system, so they need to be adjusted
(factor of 2) for non-periodic systems.


2010/3/8 정광섭 (Kwangsub Jung) <[email protected]>: