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Python framework for generating and validating pseudo potentials
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README.md

PseudoDojo is an open-source Python framework for generating and validating pseudopotentials. It uses the AbiPy package, for developing and systematically testing pseudopotentials. At present it contains seven different batteries of tests executed with ABINIT (delta-gauge, revised delta gauge by Jollet et al, GBRV tests for fcc/bcc/compounds, phonons at the Gamma point and tests for the presence of ghost-states below and above the Fermi level).

The tests are performed as a function of the energy cutoff (with the exception of ghosts and compounds) and the results are then used to provide hints for the energy cutoff for actual production calculations. We keep track of the results of the various validation tests for each pseudopotential with the djrepo file, a text document in JSON format produced by the python code at the end of the test. For further details, please consult our recent cond-mat paper.

The PseudoDojo code is hosted on github but we also provide a user web-interface at http://www.pseudo-dojo.org There you will find pseudopotential files that can be used immediately, as well as the corresponding input files if you need to change or tune or change some parameters (e.g. the XC functional).

The pseudopotential files are available on the web-site in the ABINIT psp8 format, in the UPF2 format and in the PSML 1.1 XML format shared by SIESTA and ABINIT. The input files, the results of the generation, and the test results are presented via jupyter notebooks as static HTML pages. One can hence easily compare pseudopotentials for a given element and then select the most appropriate one according to a chosen criterion (e.g. efficiency vs accuracy).

How to cite the PseudoDojo project

If you use the PseudoDojo pseudopotentials in your research, please consider citing the works mentioned in this page.

Getting PseudoDojo

Developmental version

The developmental version is at the PseudoDojo's Github repo <https://github.com/gmatteo/pseudo_dojo>_. After cloning the source, you can type::

python setup.py install

or, alternatively,

python setup.py develop

to install the package in developmental mode.

Project PseudoDojo: global view

Global long-term objectives:

  • To have, on the Web, sets of validated pseudopotentials, for the whole periodic table, for different exchange-correlation functionals, with different possibilities of semi-core electrons (e.g. for GW), different cut-off radii (e.g. high pressure application), with an optimal cut-off energy.

  • To have a Web portal for the generation/validation of new pseudopotentials.

  • Computation of selected physical properties for selected systems, associated with one given pseudopotential (automatic computation of the cut-off energy, computation of the total energy, the interatomic distance, the lattice parameter of the elemental solid and one oxide, also dimer). Results presented on the Web.

  • Validation of pseudopotentials with respect to a reference.

License

The pseudopotential files as well as the input files are released under the CC BY 4.0 license This license lets you distribute, remix, tweak, and build upon our work, even commercially, as long as you credit the PseudoDojo project for the original creation.

The PseudoDojo code (the python code used to generate/validate the pseudos) is released under the GPL License. The terms of the license are as follows:

PseudoDojo is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 2.1 of the License, or (at your option) any later version.

PseudoDojo is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with PseudoDojo.
If not, see http://www.gnu.org/licenses/.

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