[Wien] La atom

Laurence Marks L-marks at northwestern.edu
Tue Mar 3 13:52:30 CET 2009


Does anyone know the trick to calculate a La atom in PBE without
f-states? The only thing I can think of is to try and setup an orbital
potential for the f's and use -orbc to suppress them.

-- 
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 to study the structure of matter.


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