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citation of your add-ons to VASP for Bader analysis

Posted: Sun Feb 06, 2011 12:29 am
by imcnab
Dear All,
apologies if this is well known, but please could you tell me the correct way in which to cite my use of your code in my build of VASP and subsequent calculations?
In particular, how should I best acknowledge your Bader add-ons?
Thanks for your help,
Iain

Re: citation of your add-ons to VASP for Bader analysis

Posted: Sun Feb 06, 2011 1:58 am
by graeme
We do not have a publication about the software itself, but each method is described in the literature. For Bader, the most recently paper describing the algorithm is:

W. Tang, E. Sanville, and G. Henkelman, A grid-based Bader analysis algorithm without lattice bias, J. Phys.: Condens. Matter 21, 084204 (2009)

and thanks!