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PSlibrary is a library of inputs for the ld1.x atomic code of the Quantum ESPRESSO package. It allows the generation of scalar relativistic and fully relativistic PAW data sets and ultrasoft pseudopotentials for many elements.

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A detailed description of pslibrary and some tests can be found in:

A. Dal Corso, Computational Material Science 95, 337 (2014).

pslibrary is distributed under the GNU general public licence. If you find it useful and want to cite it in a scientific publication, please cite this paper and this web page and mention the version of the pseudopotential that you are using.

Several tests of pslibrary are appearing in the literature and on the web. See for instance:

K. Lejaeghere, et al. Science, 351, aad3000 (2016).

Tests of older versions of pslibrary can be found in:

A. Dal Corso, J. Phys.: Condens. Matter 25, 145401 (2013).

A. Dal Corso, Phys. Rev. B 86, 085135 (2012)

A.A. Adllan and A. Dal Corso, J. Phys.: Condens. Matter 23, 425501 (2011).

The latest corrections to pslibrary are distributed as a git project at:

VERY IMPORTANT: These pseudopotentials should not be generated with a version of Quantum ESPRESSO lower than 5.1.2.

Available pslibrary packages: