[Wannier] about the wannier90_hr.dat file

[Jonathan Yates]

On 3 Dec 2011, at 14:39, Gianluca Giovannetti wrote:

> Dear All,
> 
> 
> However in the wannier90.wout the spread of one of the Wannier functions is very large (----> 152.37216676):
> 
>  Cycle:   1000
>   WF centre and spread    1  (  6.466896,  3.625330,  2.430574 )   152.37216676
>   WF centre and spread    2  (  5.485734,  9.409137,  8.702740 )     9.81928932
>   WF centre and spread    3  (  7.666070,  4.358506,  8.556600 )     9.83226929
>   WF centre and spread    4  (  3.155228,  4.303197,  8.509269 )     9.62144690
>   Sum of centres and spreads ( 22.773929, 21.696169, 28.199184 )   181.64517227
> 
> 2) How can i get a small SPREAD?

Gianluca,

 Try re-running the calculation with
guiding_centres = T

 I think you have a problem with the code finding the wrong branch cut for the complex log in the evaluation of Omega_D (ie your total Omega_D is huge, but Omega_OD is sensible). The guiding centres option should help take the correct branch cut.


 Jonathan




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