> Hello Hello
> The results of the calculation are given below along with the last step > in the scf convergence: What is really important is that you check the energy at the end of the calculation, just before the timings for the different siesta routines. Check for the "Total= " field; that is the Total energy you want to look at. > The fdf file used for calculating the total energies is: Seems ok. > > And the pseudo inputs used for all the atoms are: Now, one thing. Your inputs are for generation of pseudos with nlcc, but the nlcc radius is set to 0.0 if nothing is specified, which is the case for many of them. Maybe you should check out that this indeed determines a good nlcc radius; in the manual it is stated that it's dangerous to let the program determine it automatically. Also remember that formation energies can require BSSE corrections. Marcos -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Condensed Matter and Statistical Physics Sector International Centre for Theoretical Physics Trieste, Italy -------- I have become so addicted to vi that I try to exit OpenOffice by typing :wq!
