electronic cintrubutions to energy
Posted: Wed Oct 17, 2018 9:41 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
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