Henrik, Maybe you should include nonlinear core corrections, which seem to be absent from your input since the two last numbers in the line for the rcs are not there. I looked at the pseudos page of PWSCF and all the pseudos for Au that include d electrons say "semicore d states in valence" and they also include nonlinear core corrections - but they are ultrasoft ones. Check for the overlap of core and valence charges, if it is significant, you should include NLCC. Check the manual of ATOM to see how you include it.
Marcos On Fri, Oct 23, 2009 at 9:10 AM, Henrik Löfås <[email protected]>wrote: > Dear all, > > I am interested in a S-channel only GGA-gold PP, I haven't found any > anywhere and I have tried to generate it by myself, but it is not giving the > desired results (we don't know if it is the PP or something else). I am new > to generate PPs so I don't know if this is the correct way doing it, my > input file to ATOM looks like this. > > pe Gold > tm2 0.00 > n=Au c=pbr > 0.0 0.0 0.0 0.0 0.0 0.0 > 13 2 > 6 0 1.00 0.00 > 6 1 0.00 0.00 > 2.18 2.70 2.70 2.70 > > > 12345678901234567890123456789012345678901234567890 Ruler > > Does this look OK? > > Regards! > Henrik > > > > > -- > ------------------------------------------------------------------- > Henrik Löfås, PhD-student > Condensed Matter Theory group, Department of Physics and material science > Uppsala University > Box 530, 751 21 Uppsala > > [email protected] > 018-471 3743 > http://www.fysik.uu.se/ > -------------------------------------------------------------------- > > > >
