[Pw_forum] Hubbard for oxygen

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Tue Feb 17 10:16:15 CET 2015

Dear Youssef
Yes, this is what I do. I calculate dn_i/dalpha_i for a given U_in by applying a simple finite-difference method to a series of calculations with small 
positive and negative alpha values, and then I use it to calculate U_out, and I iterate the procedure till convergence.

On Monday, February 16, 2015 09:11:45 PM Youssef wrote:
> Dear Mattioli,,
> Normally we apply an infinitesimal value of U with a finite one for
> alpha, do you mean that we do apply the converged value of U ( for
> example 2.5 ev for W from conventional cell ) in stead, and continue
> with standard procedure to determine the new U (U_out)    ??

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