electronic contributions to energy

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electronic contributions to energy

Post by ziggery » Tue Oct 16, 2018 11:01 am

Hello everybody,

is there a way to obtain only the electronic contributions to the total energy in a MD-run?
I need the potential and kinetic energy of the electrons but abinit outputs the summed kinetic energies of electrons and ions

EDIT: I'm not interested in the core electrons

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