Most probably you could set them to zero, since they are not used anyway. This is just to keep atom happy; it's not flexible with regards to the input format. So, there you could have any positive number that satisfies the format in which atom is supposed to read the input.
Marcos > Hi everyone, > I am a new user of Siesta code and have a question about the Na > pseudopotential on the Siesta website > http://www.uam.es/departamentos/ciencias/fismateriac/siesta/. > pg Sodium > tm2 4.0 > Na ca > 0.0 0.0 0.0 0.0 0.0 0.0 > 3 2 > 3 0 1.00 0.00 > 3 1 0.00 0.00 > 2.95 3.50 2.95 2.95 0.00 0.00 > I wonder since the d and f orbitals are not considered in the valence > configuration, why the d and f cutoff radius are still given in the > input file for generation its pseudopotential? Thank you very much. > Helien > -- 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!
