On Aug 23, 2010, at 17:40 , joaquin peralta wrote: > Al 26.982 Al.pbe-sp-van.UPF
-sp- means "semicore states in valence". This pseudopotential should be used for special purposes only. > in a paper of Sanchez et al (Molecular Physics, 2004, vol 102, > 1045-1055), > the energies are aroung 2 to 20 eV. absolute total energies calculate with pseudopotentials are not comparable, because... > And the ouput in my case say : [...] > ! total energy = -3357.65873780 Ry > ---------------> 2K eV by atom. they depend upon the pseudopotential. In this case, the presence of semicore states will lead to much larger energies wrt typical energies for typical Al pseudopotentials Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
