[Wien] some questions about LDA+U caculation of anatase

[L. D. Marks]

I would be really careful about this; I suggest that you follow the notes 
in the textbook section about how to estimate the value of U. I did this 
once for rutile, and came up with a number of around 1eV for U, i.e. 
essentially zero.

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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
http://www.numis.northwestern.edu
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