[Wannier] Help in generating the files for TBmodel

Mohammed Ghadiyali m786g at live.co.uk
Thu May 18 08:32:37 CEST 2017


Thanks for the reply.

I have checked the *.wout file and there is no error. Also, the *.werr file is not created.  Further, I am aware that seedname is not literally the seedname and it is replaced with the name of the *.win file.

It would be very helpful if you could share some of your input files, so I could check if there is any issue with my install of wannire90.

Ghadiyali Mohammed Kader

From: Dominik Gresch <greschd at phys.ethz.ch>
Sent: Wednesday, May 17, 2017 10:39 PM
To: Mohammed Ghadiyali; wannier at quantum-espresso.org
Subject: Re: [Wannier] Help in generating the files for TBmodel


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.

Ghadiyali Mohammed Kader,
Research Student,
Dept. of Physics,
University of Mumbai.

1. http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html

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