Page 1 of 1

electronic cintrubutions to energy

Posted: Wed Oct 17, 2018 9:41 am
by ziggery
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