[Wien] Band-gap for Meta-GGA with 10.1

Laurence Marks L-marks at northwestern.edu
Thu Sep 9 22:01:48 CEST 2010


Has anyone calculated a band-gap for a (hybrid) Meta-GGA by
adding/subtracting charge with 10.1? The numbers I am getting do not
seem to make sense (they did a year or so ago), and there may be some
subtle points with the revised background correction which I am
missing (and don't seem to be documented).

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Electron crystallography is the branch of science that uses electron
scattering and imaging to study the structure of matter.


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