[Pw_forum] Hubbard U Calculation for Hematite

[Matteo Cococcioni]

Dear Sai Kumar Ramadug,

just another idea: how wide are the deviations from linearity? on-site
occupations are difficult to converge beyond the 3rd digit. Sometimes, when
they are minimally affected by the perturbation, their variation can be
within numerical noise.

regards,

Matteo




On Wed, May 7, 2014 at 2:44 PM, Pietro Bonfa' <pietro.bonfa at fis.unipr.it>wrote:

> 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
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