https://github.com/princetonuniversity/blpslibrary
https://github.com/princetonuniversity/blpslibrary
Last synced: 7 months ago
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- Host: GitHub
- URL: https://github.com/princetonuniversity/blpslibrary
- Owner: PrincetonUniversity
- License: other
- Created: 2015-12-18T19:03:34.000Z (almost 10 years ago)
- Default Branch: master
- Last Pushed: 2016-01-06T00:22:37.000Z (almost 10 years ago)
- Last Synced: 2025-01-21T09:31:06.181Z (9 months ago)
- Language: Groff
- Size: 1.22 MB
- Stars: 5
- Watchers: 4
- Forks: 4
- Open Issues: 0
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Metadata Files:
- Readme: README.md
- License: LICENSE.md
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README
# BLPS library
This is a library of bulk local pseudopotentials (BLPSs) as developed in the group of Professor Emily A Carter at Princeton University ( https://carter.princeton.edu ).
## Structure
Our BLPSs are generated using the LDA exchange-correlation functional (Perdew-Zunger-Ceperley-Alder) and the GGA exchange-correlation functional (Perdew-Burke-Ernzerhof) with no spin-polarization and are presented in two versions:
1. On a real space radial grid with the filename containing .lda.lps or .gga.lps, compatible with the ABINIT code.
2. On a reciprocal space grid with the filename containing .lda.recpot or .gga.recpot, compatible with the CASTEP code and PROFESS.
## Citations
## License
The BLPS files in this repository are licensed under Creative Commons Attribution-NoDerivatives 4.0.
The BLPSs are provided ''as is'' and any express or implied warranties, including, but not limited to, the fitness for a particular purpose are disclaimed.