I didn't come to my office yesterday, so I am entering this discussion a bit late. Shouldn't it be possible to treat semicore states by including nonlinear core corrections as well? I know that it can be done for Pb, for example, in which you have to include 5d states as well (although I have not particularly succeeded at it, I know other siesta users - maybe Marivi Fernandez, but I am not sure - have). Is there any reason not to try nlcc instead of this "drastic measure" (to say so, since it can increase the computational burden a lot)?
Marcos > You have to include the Au semicore states into your calculation if you > want > to get some meaningful results. It is useless to do calculations for the 6s > only, as 5d electrons also participate in the bonding and cannot be treated > as core (which is what you're trying to do). > > 2006/11/15, Haiying He <[EMAIL PROTECTED]>: >> >> Dear siesta users, >> >> I am working on a system including a large number of Au atoms (in bulk >> configuration). Does anyone have an Au pseudopotential with only 6s >> electron in the valence? >> >> I have tried with tm2 (improved Troullier-Martins), but without success >> so >> far. I cannot get a pseudopotential reproducing the equilibrium lattice >> constant of Au bulk. The total energy of the Au bulk continued to >> decrease >> far below the experimental equilibrium lattice constant. I noticed the >> generated pseudopotential is too "attractive", but I don't know how to >> overcome this. Any suggestion will also be greatly appreciated. >> >> Thanks in advance. >> >> Best regards >> >> Haiying >> >> >> >> >> >> >> -- >> >> >> Haiying He >> Department of Physics >> Michigan Technological University >> Houghton, MI 49931 >> > -- 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!
