We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are compared with two libraries: pslibrary.0.3.1 and the GBRV library (Garrity et al., 2013). The PPs are tested on the lattice constants of the fcc and bcc structures of the 63 elements of the GBRV library. The same parameters are used to generate fully relativistic PPs that are compared with the scalar relativistic PPs. The PPs of lanthanides and actinides are tested on all-electron data available in the literature. (C) 2014 Elsevier B.V. All rights reserved.
Pseudopotentials periodic table: From H to Pu
Dal Corso, Andrea
2014-01-01
Abstract
We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are compared with two libraries: pslibrary.0.3.1 and the GBRV library (Garrity et al., 2013). The PPs are tested on the lattice constants of the fcc and bcc structures of the 63 elements of the GBRV library. The same parameters are used to generate fully relativistic PPs that are compared with the scalar relativistic PPs. The PPs of lanthanides and actinides are tested on all-electron data available in the literature. (C) 2014 Elsevier B.V. All rights reserved.| File | Dimensione | Formato | |
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