Ian, Yes, that's what it means. However, for N, I don't quite understand why you are worried about siesta not acknowledging semicore states: the electronic configuration is 1s2 2s2 2p3, and if you wanted semicore electrons, they would be 1s2. However, the usual Troullier-Martins method does not allow you to include channels with different n and same l, so you can't include 1s2 as semicore. Therefore, semic=F for N is something to reassure you, rather than making you lose your sleep at night - just means that the code is performing as it should :)
Maybe you are confusing semicore states with nonlinear core corrections? They are completely different beasts, even though they try to tackle the same problem. With regards to that, a concise but very thorough and enlightening discussion is given in Paolo Giannozzi's pdf file that comes with the documentation of the Quantum-Espresso package. In any case, siesta acknowledges that core corrections have been read in your pseudo - the only thing to do in the case of N for taking into account the effect of 1s electrons without including them explicitly in the calculation... Cheers, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Ian Shuttleworth > Siesta list > > I have (I think) a problem using semicore states. > > I generate pseudo's specifying semicore states. Siesta correctly read > that the pseudo has semicore states - the .OUT file contains the > statement > > read_vps: Pseudopotential includes a core correction: > > However, in the .OUT file I have the statement > > <basis_specs> > N Z= 7 Mass= 14.010 Charge= 0.0000 > Lmxo=1 Lmxkb=3 BasisType=split Semic=F > > What does Semic=F mean? I'm presuming semic means semicore - what else is > it? > > Thanks > > Ian Shuttleworth > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique ------ Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
