[Pw_forum] internal energy

[Jiayu Dai]

Dear all,

I found in the previous discussion that the energy in PWscf using Fermi-Dirac smearing is the free energy. Is it the total free energy including electrons and ions contribution? Furthermore, how to get the internal energy here? The kinetic energy is easy to calculate, but how about the potential energy?

Thanks a lot.

Jiayu
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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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