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Contents
If you want to generate a PP for a given atom, the checklist is the
following:
- choose the generation parameters:
- exchange-correlation functional
- valence-core partition
- electronic reference configuration
- nonlinear core correction
- type of pseudization
- pseudization energies
- pseudization radii
- local potential
- generate the pseudopotential
- check for transferability
In case of trouble or of unsatisfactory results, one has to
go back to the first step and change the generation parameters,
usually in the last four items.
Subsections