Dear Luca, There are a few examples of that in the standard package. The paw library has three such cases: N,a Li and Pd, available at: espresso-4.2.1/atomic_doc/paw_library/input
Note that, as far as I know, the Li-1s example doesn't currently work and that the Pd isn't strictly speaking an example with semicore electrons. As another example, I submitted a 9-electron Cs pseudo input to the mailing list not so long ago. For your second question, I suppose you could do so, but you'll probably lose a lot of accuracy modelling two states separated by a few eV from a single reference energy. A glance at the logarithmic derivatives should give you a hint. Finally, don't despair if you find generating a pseudo with semicore electrons difficult. It *is* difficult. Regards, Miguel On Wed, 22 Sep 2010 10:10:08 -0400 elbuesta at icqmail.com wrote: > > Dear users, > > We are tying to build a PP for Cu with 19 electrons in the valence > using the ld1 code. We would like to know: > > 1) Is there an input example using semi-core states where two of the > wavefunctions that we have to pseudize have the same angular momenta, > like 3s and 4s? 1) Could we generate with ld1 a single-projector PP > for the last case? > > Thanks, > Luca Sementa and Fabio Negreiros > IPCF - CNR, Pisa - Italia > > -- ---------------------------------------- Dr. Miguel Martinez Canales Department of Physics & Astronomy University College London Gower Street, London, WC1E 6BT (UK) Fax: +44 207 679 0595 Tlf: +44 207 678 3476 ---------------------------------------- "If you have an apple and I have an apple and we exchange these apples then you and I will still each have one apple. But if you have an idea and I have an idea and we exchange these ideas, then each of us will have two ideas." George Bernard Shaw
