General

◆ How do I cite the PseudoDojo?

The fully detailed paper on the pseudo dojo is still in preparation.
For the moment you can cite:

Reproducibility in density functional theory calculations of solids.
K. Lejaeghere et. all, Science 25 Mar 2016, Vol. 351, Issue 6280, 10.1126/science.aad3000

When using ONCVPSP type pseudo potentials please cite:

Optimized norm-conserving Vanderbilt pseudopotentials
D. R. Hamann, Phys. Rev. B 88, 085117 10.1103/PhysRevB.88.085117

Concerning the ONCVPSP pseudopotentials

◆ Do you also have the pseudo for my favorite GGA or LDA functional?

We provide PBE, PBEsol, and one LDA set of pseudo potentials.
The input files can be obtained from the dojo reports in the HTML files.
Using these you can generate potentials for most LDA and GGA functionals using ONCVPSP.
We could reuse most of out PBE inputs to generate the PBEsol potentials.
Using LibXC, which is linked to ONCVPSP, almost all functionals can be used.

◆ All the ONCVPSP potentials are wiht non-linear core correction I need some without.

We usually observe better convergenc with so indeed all are generated with nlcc.
I yo really need one without take the input from the HTML page on the pseudo (select format : html and click the element).
Install ONCVPSP. Turn icmod to 0 in the input and generate the pseudo.

◆ What about hybrids and meta functionals?

These are currently under development.

◆ Do you also have the other elements?

We are currently working on the Lantanides.

◆ Is it also possible to get the pseudos in other formats?

ONCVPSP currently supports psp8 and upf.
These are available for download.
We are looking at the possibility to also provide them in the psml format.

◆ Will the fully relativistic versions of the potentials be available as well?

Yes, this is another project we are finishing at the moment.
Most of the current PBE inputs also generate well using the fully relativistic version of ONCVPSP.
When we have finished the final polishing we will also provide the last tuned special cases.