Here is my pseudo. The s and p channels are from SIESTA database, the d
and f channels I made smaller and added NLCC.
pe Cadmium
tm2 2.1
Cd pbr
0.0 0.0 0.0 0.0 0.0 0.0
8 4
5 0 2.00 0.00
5 1 0.00 0.00
4 2 10.00 0.00
4 3 0.00 0.00
2.43 2.55 1.50 3.00 1.10 0.70
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I did not optimize the basis, simply use DZP.
(Don't know why, but SIESTA does not complain that I have to provide the
PAO.basis for the semicore orbitals)
PAO.BasisSize DZP
PAO.EnergyShift 50 meV
PAO.SplitTailNorm true
PAO.SoftDefault true
PAO.OldStylePolOrbs false
Usually, I also provide
%block PS.KBprojectors
Cd 4
0 2
2000 -2000
1 2
2000 -2000
2 2
2000 -2000
3 1
2000
%endblock PS.KBprojectors
