Miguel Alonso Pruneda wrote:
There is an example of H pseudopotential in the SIESTA distribution. Check "siesta/Examples/Vps/H.inp" (also, notice the "README" file in the same directory)
Thank you for your reply. Unfortunately it does not exactly answer my question. For me, the question is not about getting a pseudopotential for hydrogen, but to get a pseudopotenitial for a (fictitious) atom with a core charge of 1.25 and 1.25 electrons. You need such pseudo-atoms to correctly saturate the surfaces of 2D-periodic models of polar compound materials. So the real question is, can SIESTA handle atoms with non-integer core charges, i.e. Z=1.25 ? And if that is possible, how do I specify such atoms in SIESTA and how do I generate the required pseudopotentials? Cheers, Jan -- Jan M. Knaup Dipl. Phys. Universitaet Paderborn THERE IS NO JUSTICE, THERE IS JUST US Fakultaet fuer Naturwissenschaften - DEATH Department Physik 33095 Paderborn [EMAIL PROTECTED]
