[Pw_forum] Hubbard for oxygen

[Giuseppe Mattioli]

Dear Youssef
> 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,
Only on the perturbed atom. The effect of converged U is a correction of the Energy versus occupation curve, which you perturb by applying alpha (see 
fig. 5 of Himmetoglu et al., Int. J. Quantum Chem. 2014, 114, 14–49). At the end of the game you can apply the calculated U on all the equivalent 
atoms.
HTH
Giuseppe

On Monday, March 02, 2015 11:34:40 PM Youssef Aharbil wrote:
> 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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   Giuseppe Mattioli                            
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