[Pw_forum] Hubbard U Calculation for Hematite

[Pietro Bonfa']

Dear Sai Kumar Ramadug,

I can comment only on the sentence below:

On 05/06/2014 05:47 PM, Sai Kumar Ramadugu wrote:
> The problem I am having as of now is that some of the responses dn0/da
> and dn/da are not linear and do not intersect at 0.

It happened to me as well. In my case I think that it was due to the
size of my supercell (i.e. to the spurious perturbation introduced by
the PBC). With a bigger supercell I obtained reasonable results.

Kind regards,
Pietro Bonfa'

-- 
Pietro Bonfa' - PhD student
Dipartimento di Fisica e Scienze della Terra "Macedonio Melloni"
Viale delle Scienze 7A
43124 Parma - Italy