[Wannier] wannier functions energies and hopping integrals

[nicolas poilvert]

Dear Wannier user,

If by MLWF energies you mean the *on-site energies :* <wn|H|wn> where |wn>
is
a MLWF and H the total Hamiltonian, and by hopping integrals you mean the
following
matrix elements : <wn|Hwm>, where |wn> and |wm> are 2 MLWFs then what you're
looking for is the Hamiltonian matrix expressed in the MLWF basis. There is
an option
in the Wannier input file (the *.win file) that you can use, called "*hr_plot
= .true.*". This
option will ask the Wannier90 code to print the Hamiltonian matrix in the
MLWF basis
to a file called "*seedname_hr.dat*". You can look at this in the Wannier90
user guide
part *2.9.18.*

You have to know what is the format of this file, so you should look at part
*7.18 *of the user
guide.

Good luck!

Nicolas Poilvert

2009/4/2 boulfelfel salah eddine <boulfelfel_salaheddine at yahoo.fr>

> Hello everybody,
>
> I've a simple question. Does anybody knows how to calculate (or extract)
> MLWFs energies (at a given k point) and the corresponding hopping integrals
> using the wannier90 code.
> I've been through the manual but I could not figure it ?
>
> Your help is very appreciated and acknowledged in advance.
>
> Cheers.
>
>
> salah
>
>
>
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>
>


-- 
POILVERT Nicolas
PhD candidate,
Dpt of Materials Science and Engineering
Massachusetts Institute of Technology
77, Massachusetts avenue
Cambridge, MA 02139
USA
work: (617) 452-4212
nicolas.poilvert at gmail.com
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