[Wannier] spread and wannier_list

[Jonathan Yates]

On 31 Jul 2008, at 18:35, Vivek Ranjan wrote:

> Hello,
>
> I am running wannier for a material. This one is giving me a lot of
> trouble in terms of getting all the spreads closer to 1. One or two of
> them always become closer to 25 angstrom. For a specific k-sampling,
> however, I was able to get a satisfactory result. The problem is that
> when the change wannier_plot_list the same starts getting a different
> spread. For clarity, I put 28-32 in wannier_plot_list and get a
> satisfactory spread. However, when I change the parameter (keeping
> everything else the same) to 3, 20, the spreads for a couple of WF
> changes.  However, the total of WF-centres remain the same.
>
> I was wondering how the spreads are dependent on wannier_plot_list. I
> am using wannier90-1.1.

Vivek,

  The spreads should not depend in any way on wannier_plot_list. The  
keyword is used only at the very end of the calculation, after the  
MLWF have been computed.

  Is the effect actually due to wannier_plot_list, or is it the case  
that re-running the calculation (with the same input file) provides  
enough numerical noise to re-order the MLWF (the numbering is, of  
course, arbitrary)?

  As I've mentioned before, it is very helpful to be able to see the  
actual input/output files. If you prefer not to post them to the  
public list feel free to post them directly to myself and Arash.

  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