[Wannier] wannier90 within LDA+U

[Gianluca Giovannetti]

Dear  Arash,

thank you for your explanation.

cheers,

Gianluca

On Fri, Jun 18, 2010 at 8:59 AM, Arash Mostofi <a.mostofi at imperial.ac.uk>wrote:

>  Dear Gianluca,
>
> The answer to your question is yes. The important ingredients are the
> wavefunctions used to generate the M and A matrices which are read by
> Wannier90 and if they come from a DFT+U calculation, then it will be
> reflected in the resulting Wannier functions and, hence, the Hamiltonian
> matrix in the Wannier function basis.
>
> Best wishes,
>
> Arash
>
> --
> Dr Arash A Mostofi
> Lecturer and RCUK Fellow
> Depts of Materials & Physics
> Imperial College London
> London SW7 2AZ, United Kingdom
>
> T  +44 (0)207 594 8154
> F  +44 (0)207 594 6757
> E  a.mostofi at imperial.ac.uk
> W  http://www.cmth.ph.ic.ac.uk/people/a.mostofi
>
>
>
> Gianluca Giovannetti wrote:
>
> Dear All,
>
> i have a simple question about results i can get from Wannier90.
>
> suppose i perform LDA, PBE calculations with PW and then i combine the
> output of PW with Wannier90 i can get in the file "..."_hr.dat all the
> informations regarding hopping parameters  and on-site energy of a set of
> bands.
>
> is this the same when i i perform LDA+U, PBE+U calculations with PW  and
> then i combine the output of PW with Wannier90?
> by this i mean: can i get all the informations regarding hopping
> parameters  and on-site energy of a set of bands within LDA+U?
>
> i think this is not possible but i would appreciate if someone can confirm
> this statement.
>
> i thank you in advance.
>
> Gianluca Giovannetti
>
>
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