On Fri, 26 Jan 2007, Vladimir Timochevski wrote: | Usually semicore states are quite localized, and from my experience a SZ-type | of orbitals is sufficient for them. So, in case of Zn (3d10 semicore states) | put something like | %block PAO.Basis | Zn 2 | n=4 0 2 P | 0.0 0.0 | 1.0 1.0 | n=3 2 1 | 0.0 | 1.0 | %endblock PAO.Basis | This will give you 2 4s-orbitals, 3 4p-orbitals, and 5 3d-orbitals. Cutoff | radii will be generated automatically.
Dear Vladimir: This is indeed a quite risky advise... of course the final decision depends on what you are doing and level of accuracy you need. You'll probably get the position of Zn3d band right with SZ, but lattice parameter, elastic propeties, and phonons could be quite off. 3d of Zn is hardly a good semicore, it is really too close and contribute substantially to bondings. Best regards, Andrei
