Collected pseudopotential files for use as Julia artifacts

Using these files in your project / calculation

If you want to use these artifacts in your calculation to automatically retrieve the required pseudopotentials, follow these instructions. An example showing these pseudopotentials in action with a DFT calculation (using DFTK.jl) is given in the DFTK documentation. If you know how artifacts work in Julia skip to the next section.

1. Make sure you are using a local project environment (or you are within a package environment). If you don't know what either of this is, see the Pkg.jl documentation on working with environments.

2. Install the LazyArtifacts package into the local environment. Note down the location of your Project.toml.

3. Download the Artifacts.toml of this repository and put it in the same folder as your Project.toml.

4. Select the pseudopotential you want to use. E.g. the silicon pseudopotential of the pd_nc_sr_pbe_stringent_0.4.1_upf pseudopotential collection (more on what this means below).

5. To use this file in a script / calculation employ the following code:

   using LazyArtifacts
   
   # ... other code and things
   
   pseudofile = artifact"pd_nc_sr_pbe_stringent_0.4.1_upf/Si.upf"
   
   # Use pseudofile as full path to the UPF file with the pseudo definition.

   This will now automatically download the pseudopotential file from this repository and directly put the full path to the downloaded pseudopotential file into the pseudofile variable, e.g. a string such as /home/user/.julia/artifacts/56094b8162385233890d523c827ba06e07566079/Si.upf, which luckily you don't usually have to know or remember. Note further that this path may differ between computers, julia versions etc., so it is highly recommended to use the artifact" ... " way of specifying the file instead of the expanded path.

Currently available pseudopotentials

The currently available pseudopotential collections can be found in the pseudos subfolder. Each collection name starts with a prefix for the pseudopotential family, including quantifiers such as sr (scalar relativistic) or fr (full relativistic). Next comes the XC functional for which the pseudo was constructed (e.g. pbe, lda, pbesol), potentially followed by some details on the promised accuracy (strigent, standard, loose) or a version indication. The name closes in the file format in which the pseudos are stored (e.g. upf, hgh, psp8), which is also the extension used for all file names.

The list of available pseudo families with links to further resources and the appropriate references:

GBRV (prefixed gbrv_)

Kevin F. Garrity, Joseph W. Bennett, Karin M. Rabe, David Vanderbilt,
Pseudopotentials for high-throughput DFT calculations,
Computational Materials Science,
Volume 81,
2014,
https://doi.org/10.1016/j.commatsci.2013.08.053.

HGH (prefixed hgh_)

C. Hartwigsen, S. Goedecker, J. Hutter,
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn,
Physical Review B,
Volume 58,
1998,
https://doi.org/10.1103/PhysRevB.58.3641

S. Goedecker, M. Teter, J. Hutter,
Separable dual-space Gaussian pseudopotentials,
Physical Review B,
Volume 54,
1996,
https://doi.org/10.1103/PhysRevB.54.1703

PseudoDojo (prefixed pd_)

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

SG15 (prefixed sg15_)

M. Schlipf, F. Gygi,
Optimization algorithm for the generation of ONCV pseudopotentials,
Computer Physics Communications,
Volume 196,
2015,
https://doi.org/10.1016/j.cpc.2015.05.011.

P. Scherpelz, M. Govoni, I. Hamada, G. Galli,
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids,
Journal of Chemical Theory and Computation,
Volume 12,
2016,
https://doi.org/10.1021/acs.jctc.6b00114

SSSP (prefixed sssp_)

G. Prandini, A. Marrazzo, I.E. Castelli, N. Mounet, N. Marzari,
Precision and efficiency in solid-state pseudopotential calculations,
npj Computational Materials,
Volume 4,
2018,
https://doi.org/10.1038/s41524-018-0127-2