[lammps-users] questions on stress tensor for three-body potential

Dear Young In Jhon,
I’m sorry for the delay.
The heat flux calculatinos should work as long as the calculation of stress per atom is calculationg correctly.
The stress per atom is calculated for all potentials except Coulomb one, as I know.
The method of stress per atom calculation is published in “JOURNAL OF CHEMICAL PHYSICS 131, 154107 2009”.
Few references for heat flux calculation in case of many-body potentials:

  1. Journal of Nuclear Materials 255 1998. 139–152
  2. PHYSICAL REVIEW B, VOLUME 65, 144306
  3. JOURNAL OF CHEMICAL PHYSICS 130, 204106 2009

By the way, if you replay “to all” the your e-mail will be send to all lammps forum, not only to me and you will
have a lot more useful answers.

Regards,
German