18 lines
845 B
Markdown
18 lines
845 B
Markdown
This directory contains sample pseudopotentials and pseudo-atomic
|
|
orbital (PAO) basis sets for elements in the [PseudoDojo
|
|
database](http://www.pseudo-dojo.org) (roughly speaking up to 86Rn)
|
|
in the directories LDA, PBE and PBEsol. It also contains GTH/HGH
|
|
pseudopotentials from the CP2K project in the directories GTH_LDA
|
|
and GTH_PBE.
|
|
|
|
It also includes the input files you will need for generating basis
|
|
sets of your own using the CONQUEST basis generation code. More
|
|
details are found in the documentation directory. Please note that
|
|
the implementation of the GTH/HGH potentials, and the PAOs associated
|
|
with them, is still at a relatively early stage and has not been
|
|
tested. If you find any issues with these, please report them to the
|
|
developers.
|
|
|
|
The potentials are available for LDA, PBE and PBEsol
|
|
exchange-correlation functionals.
|