[Wannier] Extraction of Tight Binding parameters.

[Mohammed Ghadiyali]

Hi,


Thanks for the answer.

If I would get into any issues I will inform you.


Regards,

Ghadiyali Mohammed Kader


________________________________
From: Dominik Gresch <greschd at phys.ethz.ch>
Sent: Monday, March 27, 2017 4:57 PM
To: Mohammed Ghadiyali; wannier at quantum-espresso.org
Subject: Re: [Wannier] Extraction of Tight Binding parameters.


Hi Mohammed,


I have implemented a simple tight-binding code (TBmodels) which can interface to both Wannier90 and kwant: http://z2pack.ethz.ch/tbmodels/doc/1.1/


Here's the tutorial how to read from Wannier90 output: http://z2pack.ethz.ch/tbmodels/doc/1.1/tutorial.html#using-wannier90-output

And an example how to create a kwant system (as Jupyter notebook): https://github.com/Z2PackDev/TBmodels/tree/master/examples/kwant_interface


The procedure for creating the kwant system is as follows:

    - create a TBmodels model from Wannier90 output

    - create a kwant lattice from the TBmodels model

    - define the geometry of the sample within kwant

    - use TBmodels to set the hopping and on-site parameters for the sample


The orbitals are grouped into sub-lattices in kwant by their position. For performance reasons, it might make sense to set the orbital positions explicitly instead of just reading the Wannier positions (to get fewer sublattices).


Unfortunately the kwant interface is not yet very extensively tested, so please let me know if you encounter any problems.


Best regards,

Dominik Gresch

On 27.03.2017 12:49, Mohammed Ghadiyali wrote:

Hi All,


I 'm currently using QE for my calculations. But for further calculations I am planning to use kwant [1].

Kwant is a tight binding software and I require tight binding parameter or hopping parameter. It would be

helpful if some one could give a procedure to get these parameters for the wannire 90.


Regards and Thanks,

Ghadiyali Mohammed Kader,

Dept. of Physics,

University of Mumbai.


Ref:

[1]: https://kwant-project.org/





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