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David Bowler 5fc7d54bfe Added note to README that GTH/HGH have not been tested 2024-12-05 14:11:23 +00:00
..
GTH_LDA Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
GTH_PBE Updated GTH PBE inputs 2024-11-07 16:02:27 +00:00
GTH_PBE_PCC Updated LDA and PBE_PCC inputs 2024-11-06 17:53:46 +00:00
LDA PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
PBE PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
PBEsol PBE and PBEsol input files for Gp I and II elements 2022-12-15 14:01:51 +09:00
README.md Added note to README that GTH/HGH have not been tested 2024-12-05 14:11:23 +00:00

README.md

This directory contains sample pseudopotentials and pseudo-atomic orbital (PAO) basis sets for elements in the PseudoDojo database (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.