[Wannier] Problem in increasing dimension of neighbor hopping shells in the Real space Hamiltonian in wannier90

[Aron Szabo]

The easiest (and as far as I know maybe the only) way to do this is to 
increase the number of K-points in the scf simulation. The number of the 
real-space unit cell vectors in the hr_dat file are roughly the same as 
the number of K points in the simulation. If your simulation is already 
accurate enough with the current number of K points, then keep the 
charge density fixed and just do a non self-consistent simulation on a 
finer K point grid before doing the Wannier transformation.
(It is also possible to calculate the hr_dat elements by yourself using 
the U matrix and the Bloch eigenenergies, or there might be even a 
command file option to increase those shells that I'm not aware of.)

Best,
Aron

On 11/16/2016 09:10 AM, Santu Baidya wrote:
> Dear wannier90 developers,
>
>        I have calculated  wannier90_hr.dat for my system which 
> includes neighbor shells from [-4 3 3] to [4, 3, 3]. I want to 
> increase the number of neighbor shells to [7 5 5] (for example).
>
> Please tell me which tag I should use to increase neighboring shells 
> in wannier90_hr.dat.
>
>
> Thanking you,
>
> Santu Baidya
> Seoul National University
> South Korea
>
>
>
>
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/wannier/attachments/20161116/d7fbc648/attachment.html>