Hi Adam,
here is what I am using (not published yet)
I would appreciate any feedback.
Alex.
pe Lead
tm2 2.8
Pb pbr
0.0 0.0 0.0 0.0 0.0 0.0
12 4
6 0 2.00 0.00
6 1 2.00 0.00
5 2 10.00 0.00
5 3 0.00 0.00
2.40 2.81 2.00 3.00 1.10 1.55
#23456789012345678901234567890123456789012345678901234567890
This should help to avoid ghost states if they are present:
%block PS.KBprojectors
Pb 4
0 2
2000 -2000
1 2
2000 -2000
2 2
2000 -2000
3 1
2000
Se 4
0 2
2000 -2000
1 2
2000 -2000
2 2
2000 -2000
3 1
2000
%endblock PS.KBprojectors
%block PAO.Basis
Pb 3 # Species label, number of l-shells
n=6 0 2 # n, l, Nzeta, Polarization, NzetaPol
0 0 # will generate radii based on PAO.EnergyShift
n=6 1 2 P 1 # n, l, Nzeta, Polarization, NzetaPol
0 0
n=5 2 2 # need to try SZ here and/or add extra Pol
0 0
%endblock PAO.Basis
