On Sep 5, 2009, at 16:18 , Bertrand SITAMTZE wrote: > 1) The Rcut is set to 10.0000000. Is it not too high?
Rcut = radius for norm conserving pseudization > Rcutus=radius for ultrasoft pseudization For ultrasoft pseudopotentials generated using the Vanderbilt code, only the latter is significant. > 2) The pricipal quantum number of the 2S state is set to 2, > and I think it should be 1. it should be 1 when you generate the pseudopotential. > Also, I would like you to confirm, as Lorenzo wrote some days ago, > that a pseudowavefunction with opposite sign of that of all electron > wavefunction is still valid don't you trust Lorenzo on this issue? the overall sign of a radial wavefunction is arbitrary (it depends on how the integration algorithm starts the integration) P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
