[Wannier] Help in generating the files for TBmodel

Dominik Gresch greschd at phys.ethz.ch
Wed May 17 19:09:08 CEST 2017


In principle setting these parameters should produce the required files 
(write_xyz produces the *.xyz file, write_hr produces the *_hr.dat file, 
and use_ws_distance produces *_wsvec.dat). Do you get an error in your 
calculation, or are the files just absent? Check the *.wout and *.werr 
files for any errors.

Also, note that the filenames will not be literally "seedname.*", but 
"seedname" will be replaced by the name of your *.win file.

Best regards,

Dominik Gresch

On 17.05.2017 13:34, Mohammed Ghadiyali wrote:
> Dear ALL,
> This question might be completely off, so I apologize for it before hand.
> I am trying to generate the following data files for use with TBmodel 
> [1]. It is to be used with wannier90 for creating hamiltonian to be 
> used with kwant. So as per the tutorial, I need the following files:
>   * seedname_hr.dat
>   * seedname_wsvec.dat
>   * seedname_centers.xyz
> Just to make sure that I do not mess up the wannier90's input, I am 
> using the given examples, but even after modifying the wannier90 input 
> via adding the following lines:
> write_xyz = .true.
> write_hr = .true.
> write_rmn = .true.
> write_tb = .true.
> use_ws_distance = .true.
> I am not being able to create the above-mentioned files. Please help.
> Regards,
> Ghadiyali Mohammed Kader,
> Research Student,
> Dept. of Physics,
> University of Mumbai.
> Ref:
> 1. http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html
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> Wannier at quantum-espresso.org
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