<div dir="ltr">Hi all, this may be a simple question, but somehow I feel like I am missing something very basic here. I'm simply comparing bulk energies of metals (here: Al) computed over XYZ-periodic unit cells obtained via DFT in cp2k and several EAM potentials in LAMMPS. Different published potentials in LAMMPS all agree on an energy of somewhere around -14 eV/unit cell. However, when I run the same computation in cp2k (input file attached), I find energies (printed as the "FORCE_EVAL ( QS ) energy") of -8.3 Ha/unit cell, or -226 eV/unit cell. As this is more than one order of magnitude off, something can't be right here. To see if the relative energies are usable, I then tried to calculate vacancy formation energy by comparing the supercell energies with and without vacancies (cf. https://icme.hpc.msstate.edu/mediawiki/index.php/LAMMPS_Vacancy_Formation_Energy) , but that is wrong as well, while the LAMMPS solution agrees reasonably well with experimental data. It appears as if every energy value calculated is too large by a factor of 16? Why would that be the case? Thank your for your help, Sebastian </div>