[Pw_forum] calculating U
Naol Regassa
greatnaol at gmail.com
Thu Jan 8 13:45:00 CET 2009
Dear all
I was calculating Hubbard U for strongly correlated perovskite like
SrMnO3. I can run scf and scf+u, perturbed for different
Hubbard_alpha. My question is
1- Do we check the convergence of alpha? If yes with what parameter?
2- How do we find the value of U? What are the important parameter
there(in the perturbed outputs)?
3 - Is it needed to construct super cells so that we can check the
convergence with them?
great thanks for your response
Thesis student
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