[Wannier] Help in generating the files for TBmodel
greschd at phys.ethz.ch
Thu May 18 11:48:30 CEST 2017
As a quick test, can you try running the Wannier90 tests? There is a script named 'run-tests' in the 'test-suite' folder to do that. I'm not 100% sure there's a test that covers your use case, but it's an easy first check.
-------- Ursprüngliche Nachricht --------
Von: Mohammed Ghadiyali <m786g at live.co.uk>
Datum: 18.05.2017 08:32 (GMT+01:00)
An: Dominik Gresch <greschd at phys.ethz.ch>, wannier at quantum-espresso.org
Betreff: Re: [Wannier] Help in generating the files for TBmodel
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.
On 17.05.2017 13:34, Mohammed Ghadiyali wrote:
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 . 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,
Dept. of Physics,
University of Mumbai.
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