[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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