On Wed, 2013-10-16 at 13:07 +0000, Jack Davis wrote: > I'm trying to carry out a calculation on bulk FCC rhodium. > I'm getting (what I think) are extremely low values for > the energy, -470 eV / atom. is my input correct for this > type of calculation?
I don't know if your input is correct, but likely your understanding of the meaning of the total energy isn't. It's -470 Ry (not eV) per unit cell (not atom) and it is the energy of a system of pseudo-atoms, not of the true Rh atom. Only energy differences (should) have physical meaning P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
