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 ?