Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 95, Issue -, Pages 337-350Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2014.07.043
Keywords
Pseudopotentials; Plane-waves; Electronic structure; Elements
Categories
Funding
- MIUR [20105ZZTSE_005]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available