[Pw_forum] Hubbard for oxygen
aharbil at gmail.com
Sun Feb 15 13:23:37 CET 2015
Thank you very much for your help, I was really stuck.
I have another question about the linear response approach, in fact I
successfully got the liner behavior of alpha=f(dn) and alpha=f(dn0) on
conventional cell, with a very good value of U with respect to the
literature, now when I move to supercell (2x2x2) the linearity is
Any idea about this issue?
P.S: The convergence criterion's are well tested in addition to cell and
atomic positions are relaxed
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