How to build Tight binding model Hamiltonian in Wannier function basis?

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Soumyadeep Ghosh

Thanks Shahram, I will read about it and write you back.

Boualem Merabet

Please, contact also Italian scientists using such software

Dear Shahram,

My aim is to build analytical Hamiltonian given in Appendix section of attached link.

Article Electronic properties, low-energy Hamiltonian and supercondu...

TBM3 only extract hopping parameters, but how to use them for building such Hamiltonian?

Renu Singla

Hii Ghosh!!!

I also want to generate hr files using vasp with wannier function. Can you please suggest me the procedure??

Thanks in advance

Hi Renu,

I do not know exact input file structures using VASP. I use Quantum Espresso along with Wannier90 to calculate MLWF's. Those links might help you,

https://cms.mpi.univie.ac.at/wiki/index.php/LWANNIER90

https://www.slideshare.net/jmskelton/vasp-and-wannier90-a-quick-tutorial

In input file must set "write_hr = .true." to generate _hr.dat files.

Cheers...

Thanks Ghosh for your reply

I will look for that

Swapnil Deshpande

Did you got hr files by setting "write_hr = .true." in wannier90 input file? For me its giving an error with unrecognized keywords.

Hi Swapnil,

"write_hr = .true." is not an unrecognized keyword, I use that for all of my calculations. Recheck your input file or quote the error message here.

Hi Soumyadeep,

The error in my wannier90.werr file is as follows:

__________________________________________________________________________

Wannier90: Execution started on 22Jul2019 at 12:59:55

The following section of file wannier90.win contained unrecognised keywords

write_hr=.true.

Exiting.......

Unrecognised keyword(s) in input file

wannier90.werr (END)

Soumyadeep, i have compiled VASP2WANNIER90 interface with VASP.5.3. and wannier90-v.1.2. Using wannier tags i am getting .mmn, .eig, .nnkp & .wout files but not .amn and hr.dat files. wannier90.win file is also generated in VASP execution.

I am trying with input tags of wannier90 in the generated wannier90.win file. Please point out where i am making mistake.

With regards

Juntao Yang

@ Swapnil Deshpande , please use "hr_plot=.true." instead of "write_hr = .true."

Thank you @Juntao Yang Sir. I did got it using this Flag.

Sweta Das

Hii Soumyadeep Ghosh,

I want to ask you whether you have obtained the tight binding hamiltonian in wannier function basis or not . If yes , could you please help me in this regard . I also have got the wannier90_hr.dat file. how to get the tb hamiltonian and hence the dispersion relation.

Hi Sweta Das

Sorry to say, I have not obtained the tight binding dispersion relations yet. But you can check is your TB model in wannier functions basis reposduce the DFT band structure properly or not using prefix_hr.dat file. Use this python script PythTB available at https://www.physics.rutgers.edu/pythtb/usage.html

HTH

Thanks, Soumyadeep Ghosh. I'll check it out.