[Pw_forum] Rh bulk calculation

[Paolo Giannozzi]

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