[Wannier] ndegen variable in plot.F90

[Gianluca Giovannetti]

Dear Jonathan,

thank you for the email.

You are basically telling that only at the edge of the supercell ndegen is
different from 1.
Did i understand it correctly?
If then i remove all points at the edge i would not need the variable
ndegen.

cheers,

Gianluca

On Wed, Mar 10, 2010 at 7:34 PM, Jonathan Yates <
jonathan.yates at materials.ox.ac.uk> wrote:

>
> On 10 Mar 2010, at 13:39, Gianluca Giovannetti wrote:
> >
> > Once i get the H(n,m,R) in the file _hr.dat (in which are printed
> > irvec(:,loop_rpt) and ham_r(:,:,loop_rpt)  as coded  in
> > hamiltonian.F90)  i usually work  postprocessing it and  i can get
> > the correct Fourier Trasform (i can check the bands structure for
> > example) only if i use ndegen as above (the values of this variable
> > can be printed out with "iprint =3").
> >
> > this variable ndegen is updated in hamiltonian.F90  at the
> > subroutine hamiltonian_wigner_seitz(count_pts)  but i have problem
> > to understand what it is.
> > could you give me some more details?
>
>  For H(n,m,R) the set of R (lattice vectors) are chosen to lie within
> a Wigner-Seitz supercell. Some of the points lie on the edge of this
> supercell (ie they are shared by ndegen cells) and so only count
> fractionally in the fourier transform.
>  [there are other options here - look at bands_plot_mode=cut and the
> comments in the subroutine plot_cut_hr]
>
>  This is discussed in section II.B.1 of Phys. Rev. B 75, 195121 (2007)
>
> Note that the latest version of wannier90 (v1.2) ndegen is included in
> the file seedname_hr.dat.
>
>  Jonathan
>
>
>
>
>
> --
> Department of Materials, University of Oxford, Parks Road, Oxford, OX1
> 3PH, UK
> tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/
>
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