How to get the energy of individual atoms in MD simulations

[fanghz]

I'm running MD simulations using VASP to predict the lattice thermal conductivity of Cu and I need to know the potential and kinetic energies of individual atoms in my system. I know the total potential and kinetic energies can be directly output by VASP, but I have no idea about how to get the energies for individual atoms. I'll be appreciated if you could give me some help on this subject.

[admin]

In abinitio MD the total energy is not defined as a sum of atomic components.
The subdivision of the potential energy to atomic components is not possible.
The kinetic energy of a single atom is E_{kin}=1/2m_i v_i^2.
In NVT ensemble the average kinetic energy of the atom is 3/2 k_b T.

[fanghz]

Thanks for the reply.
Plus: Does VASP has the functionality for calculating thermal conductivity?

[admin]

Yes, any code that determines Hellmann-Feynmann forces can be used.
Cf. e.g. PRB 104(2010)208501.