[Wien] about calculating the effective U

yxl@email.jlu.edu.cn yxl at email.jlu.edu.cn
Sun Sep 9 13:09:01 CEST 2007


Dear usrs,
  I'm calculating the effective U using constrained-GGA method according 
to the paper written by Madsen and Novak, but i have a puzzel.
  For example i want to do GGA+U calculation for Co-doped TiO2, do i need 
calculate the value of U for FM and AFM calculation respectively? 
If i want to change the distance between Co-Co distance, do i need 
calculate the U again for this configuration?
                                              yours sincerely,
                                               hongxia


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