Soonsung,
Zheyong is correct. His way is safer and will give you the correct result.
I believe that means you will also need to calculate the thermal
conductivity from the heat current, but that should be relatively
straightforward.
Good luck,
Alex
On Wed, Nov 25, 2020 at 6:14 AM Bruce Fan <brucenju@xxxxxxxxx> wrote:
Using the HNEMD method, and output group heat currents using the compute
heyword, you can get what you want without changing source code.
Zheyong
"소순성" <soonsung2001@xxxxxxxxxx> 于 2020年11月25日周三 11:42写道：
Thank you Alex~!
I'm sure it will be very helpful advice for me!
And after I got your answer, I have additional question.
Following the analogous logic,
can I calculate the thermal conductivity contribution of each graphene
layer from bilayer graphene?
