[Wannier] Eq. (B1) not satisfied in kmesh_get (1)

[Jonathan Yates]

On Mon, 7 Apr 2008, Masoud Aryanpour wrote:

> Here is the error message that is printed out in the .wout file after
> issuing the command "wannier90.x -pp ",
> Exiting.......
> Eq. (B1) not satisfied in kmesh_get (1)

Masoud,

  This error occurs when wannier90 is trying to find a good finite 
difference representation of the position operator
  see section 3.2 of http://arxiv.org/abs/0708.0650

  More specifically the code has found a good representation for the 1st 
kpoint, but has found a problem applying it to the other k-points (by 
symmetry what is good for the 1st point should be good for all the 
others).

  This might be because you have not specified the kpoints in the kpoints 
list to sufficient accuracy (eg if you have a 3 3 3 or 6 6 6 grid). I 
suggest using the utility kmesh.pl to automatically generate the list of 
kpoints, as it will print enough decimal places.

  If this is not the error, please post your *.win file so that we can 
investigate further.

> Also I am wondering if there is a search engine for the archives on the
> wannier mailing list.

  As far as I know there isn't one. But you can use google to search

eg to search for B1 in the mailing list archives use
  site:www.democritos.it/pipermail/wannier/ B1
in the google search box


  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