1 question about TB2J with Quantum Espresso and 1 separately from it

[Brandon Pedroza]

Dear all,

1.- How could I use TB2J with Quantum Espresso with any issues? Any kind of pseudopotential and diagonalization is compatible for Hubbard models?

2.- I am working with Wannier90 as well as you are. However, I found problems with hopping integrals in wannier_hr.dat. I have hopping between supercells from a single unit cell 12 8 0 0.00034 0.00001. How could I relate these small values to a tight binding of 2nd or 3rd hopping? Or any suggestions?

Thank you in advance

[Xu He]

Hello, 

1. TB2J is interfaced with QE through Wannier90. It is compatible if you can get good Wannier functions from the calculations.

2. This should be found in the Wannier90 documentaion. 

Best regards, 

HeXu