1. Orthogonalise polarisation functions to semi-core states
where they exist. Note that we don't orthogonalise valence
functions (see code for details)
2. Adjustments to make LDA/PBE/PBEsol all the same in terms
of semi-core and valence choices (various adjustments to the
semi-core cutoff)
3. Add comments in Conquest_ion_input to explain adjustments
to semi-core cutoff energy
4. Rework Lu pseudopotential for PBEsol to place the 4f shell
in the core in line with PBE (making the pseudopotential and
PAOs much simpler)
The PseudoDojo valence configuration (4d10 as well as 4s and 4p
as semi-core states) makes the default basis set very poor. Many
DFT codes have Pd as 4d9 5s1 (or 4d8 5s2 even) and we have changed
the pseudopotential to follow this. The resulting default basis
is good quality. We have added readme files to clarify the
change.
Transition metals showed issues generating perturbed polarisation
functions; this stems from the sign of the function near r=0,
which is now fixed. Also introduced relatively simple scripts
to test default PAO generation.
These are based off the v0.4 PseudoDojo files, with Conquest
pot files generated by Hamann's ONCVPSP v3.3.1. La and Lu
were both adjusted to remove the f orbitals into the core.
Most Conquest_input files are default; there are a few tweaks.
These require version 1.0.3 of the MakeIonFiles utility
David Bowler