> Quoting Joachim Fürst <[EMAIL PROTECTED]>: > > Dear all, > I followed the discussion about the vanadium deposited on a graphene > sheet. > My experience with vanadium is that it is necessary to insert semi-core > states > the 3p with the atom program.
Yes I fully agree - V3p are important in order to obtain accurate results, but I don't think their absence was responsible for the "crazy SCF" behaviour, if (even not so good) V potential was working in other systems. > By the way is it scheduled in SIESTA to include soon or later > ultrasoft pseudo? Note that in Siesta the softness of the pseudopotential does not matter to such extent as it does in planewave codes (where this becomes expensive in terms of basis size). In Siesta, even deep pseudos can be (with a bit of luck) treated with appropriate basis sets. Hard cases which demand high mesh cutoffs are not a priori those where the pseudo is hard. Andrei Postnikov
