[Wannier] Outputting the eigenvalues for a given k-grid

[Jonathan Yates]

On Tue, 20 Mar 2007, Brad Malone wrote:

> Hi, I am trying to use the wannier code in conjunction with pwSCF to get the
> eigenvalues on a very fine k-grid.  Is there some way within wannier to get
> it to output the eigenvalues on a finer k-grid than what was used in the
> pwSCF run?

Brad,

  Indeed you can, albeit indirectly.

  The general procedure is called Wannier interpolation
  (see http://www.arxiv.org/abs/cond-mat/0702554 for more details)

  You can use the Fermi surface plotting routine to get the information you 
want. Set
   fermi_surface_plot : True

  This will write out the eigenvalues on a NxNxN grid in the reciprocal 
unit cell (where N is set by fermi_surface_num_points (default = 50)). 
This data, along with some headers is written into the *.bxsf file.

  If you want the data to higher precision, or in a different order, you 
will have to modify the code. This should be fairly simple. Look for the 
routine plot_fermi_surface in plot.F90.

  Any questions, just ask.

  Yours
   Jonathan


-- 
Dr Jonathan Yates         |    Theory of Condensed Matter Group
Corpus Christi College    |    Cavendish Laboratory
Cambridge, CB2 1RH, UK    |    Cambridge, CB3 OHE, UK
email jry20 at cam.ac.uk     |    Tel +44 (0)1223 337461