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

[Saeid Jalali]

Yes, this is another nice suggestion of Laurence  D. Marks to calculate the U value based on the method of Georg. H. K. Madsen  and Pavel Novak:
  
  http://www.wien2k.at/reg_user/textbooks/Constraint_U.pdf
  
  I personally always love anything that Pavel has any contributions on it,  because I have noticed that he with a strong physical intuition simplifies  complicated physical theories. The above note is based on  the Anisimov  and Gunnarsson PRB43 7570 (91). They force everything but the impurity d or f  states to be non-spinpolarized.  Georg and Pavel believe that it is not  necessary and make  calculations complicated. They instead suggest to run  the calculation in 
  spinpolarized mode starting with only the impurity in a spinpolarized states  changing the case.inst file

"L. D. Marks" <L-marks at northwestern.edu> wrote:  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.

-----------------------------------------------
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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Sincerely yours,
S. Jalali.
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.      :+98-0311-793 2435
Office             :+98-0311-793 2430
Fax No.            :+98-0311-793 2409
E-mail             :s_jalali_a at yahoo.com
www                :http://www.ui.ac.ir
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