Thank you, Fan!
I have another question.
1. If I want to calculate thermal conductivity from NEMD using compute
commands(jp, jk), does that analogy can be applied?
2. I saw in your papar ( PHYSICAL REVIEW B 95, 144309 (2017)) that kappa(L) is
expressed with Q_ext/2.
But it seems that I can use the heat current data Q from compute.out directly
to calculate kappa(L) such that kappa(L)=Q/(S)/(del_T). Am I right?
Soonsung So.