The Pseudo Dojo

F.A.Q.

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General

◆ What are all these numbers?

hints

low

normal

high

tests

delta

delta1

gbrv

The number in the upper right corner of the element boxes (nv) give how many valence shells are includes in this pseudopotential. For instance a 4 for Copper means that 1s, 2s, and 2p are frozen in the core but 3s, 3p, 3d, and 4s are treated as valence.

The numbers in lower left corner (hints) represent the cutoff hints in Hartree. The exact meaning of the hints can be found in the corresponding paper suggeste below. In general low is a good starting point for you own convergence studies. Normal should be a safe guess for just a quick calculations. High is for testing for convergence.

The numbers in the lower right corner are the results of various tests performed on this pseudo potential.

delta	Delta gauge (meV)	Measures the agreement of the equation of state for an elemental solid in the ground state with respect to all electron reference calculations. full description
delta1	Renormalized Delta gauge	Renormalized version of the Delta gauge, especially usefull for very soft materials. full description
gbrv	Average FCC BCC GBRV test (%)	Measures the agreement of the lattice parameter for an elemental FCC and BCC solid with respect to all electron reference calculations. full description

◆ How do I cite the PseudoDojo?

A detailed paper on the PseudoDojo and the NC pseudopotentials has been published in Computer Physics Communications:

The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze, G.-M. Rignanese
Computer Physics Communications 226, 39-54 (2018)
10.1016/j.cpc.2018.01.012 arxiv preprint

An important paper concerning the delta gauge is:

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

The GBRV tests used in the PseudoDojo are introduced in:

Pseudopotentials for high-throughput DFT calculations
K. F. Garrity, J. W. Bennett, K. M. Rabe, D. Vanderbilt
Computational Materials Science 81, 446-452 (2013)
10.1016/j.commatsci.2013.08.053

When using ONCVPSP type pseudopotentials please cite:

Optimized norm-conserving Vanderbilt pseudopotentials
D. R. Hamann
Phys. Rev. B 88, 085117 (2013)
10.1103/PhysRevB.88.085117

When using PSML format pseudopotentials please cite:

The PSML format and library for norm-conserving pseudopotential data curation and interoperability
A. García, M. Verstraete, Y. Pouillon, J. Junquera
Computer Physics Communications 227, 51-71 (2018)
10.1016/j.cpc.2018.02.011

When using PAW type 'pseudopotentials' please cite:

Generation of Projector Augmented-Wave atomic data: A 71 element validated table in the XML format.
F. Jollet, M. Torrent, Holzwarth
Computer Physics Communications 185, 1246 (2013)
10.1016/j.cpc.2013.12.023

bibtex entries

◆ Can I use the logo in my presentations and grant applications?

Yes, please feel free to do so, you can download it here:

Concerning the ONCVPSP pseudopotentials

In general, the pseudo's you find here are ready to use. If you have special needs you are also free to use the inputs we provide as a staring point to generate your own 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 with non-linear core correction, I need some without.

We usually observe better convergence with so, indeed, all are generated with nlcc.
If you 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 pseudopotential.

◆ What about hybrids and meta functionals?

These are currently under development.

◆ Do you also have the other elements?

We are currently working on the Lanthanides.

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

ONCVPSP currently supports psp8 and upf natively.
Using the psml patch we also generated psml files for use with Siesta
The psml format is available from version 0.4.