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

Aron Szabo szaboa at iis.ee.ethz.ch
Wed Nov 16 10:30:58 CET 2016

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.)


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
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> Wannier at quantum-espresso.org
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