[Pw_forum] ACBN0 pseudopotentil - regarding

[Matteo Cococcioni]

Dear Varma

you may have to ask the authors of the paper for a more consistent help. As
far as I know/understand from the paper you mention, the ACBN0 is a method
to compute the value of the Hubbard U (based on an ancillary calculation
performed on a gaussian basis set) but does not modifies the
pseudopotential. So I guess it can work with any kind of PP (just like the
normal LDA+U does, independently on how you choose U). However, the value
of U has to be determined with the same PP you plan to use it with, for a
good numerical consistency.

Regards,

Matteo

On Thu, Feb 4, 2016 at 6:43 AM, chaitanya varma <chvar81 at yahoo.co.in> wrote:

> Respected Sir,
> I have seen in one paper Phys Rev X 5, 011006 (2015) that when ACBN0 pp is
> used for calculating band gap of ZnO with Hubbard U values UZn = 12.8eV and
> UO = 6.7eV, they got almost good value for band gap (2.91eV).
> I would like to know how to get ACBN0 pp for Mn, W and O for calculating
> electronic structure of MnWO4.
>
> Thank you
>
> regards
>
> Chaitanya Varma M
>  Assistant Professor
> Dept of Physics
> GIT
> GITAM University
> Visakhapatnam, India
>
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