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bs_sc2pc - effective band structures for CASTEP

bs_sc2pc is a band structure unfolding tool for the first principles code CASTEP. It implements the effective band structure method described by Popescu and Zunger (2012), and is distributed as part of the CASTEP academic distribution. It is also available from the CASTEP mercurial repository on CCPForge.

There is now an article published on bs_sc2pc in JP:CM. This paper is open-access, so feel free to download and distribute it. And please acknowledge your use of bs_sc2pc by citing the following reference:

Peter Brommer and David Quigley (2014) Automated effective band structures for defective and mismatched supercells. J. Phys.: Condens. Matter 26 485501. doi:10.1088/0953-8984/26/48/485501.