[Wannier] Help in generating the files for TBmodel

[Dominik Gresch]

Hi Mohammed,
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.
Regards,Dominik

-------- 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 




Hi,



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. 





Regards,

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
 


Hi,



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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