[Pw_forum] Hubbard for oxygen

Youssef Aharbil aharbil at gmail.com
Tue Mar 3 00:34:40 CET 2015


Dear Mattioli,

I'd Applied Uin=2.65eV in case of 1.0d-20, and I got now dn and dn0 linear
w.r.t to alpha. (so happy with that)
But now I am little confused about the details, does the Uin must be
applied only on the perturbed atom each time or in all the atoms, in the
other hand I got Uout=.00002 does it mean it converged?
Thank you so much for your help.

Youssef Aharbil,
Laboratory of Physics and Chemistry of Materials
Faculty of sciences Ben msik, Casablanca
Morocco
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