Can TB2J be applied directly to the DFT output

[Snehal Shinde]

Hello,

The usual procedure according to tutorials of tb2j is to get wannier90 done(QE user)  and then use the package. Is there any way i can use this directly on DFT results only without wannier90 ?

[Xu He]

Hello, 

If the DFT code uses a local atomic orbital basis, then yes you can do that as we need local orbitals for the spin rotation perturbation. 

For the planewave code, we still need to transform it to a local basis. Currently only Wannier90 is supported. (There are some packages for Wannierization too, Wannier.jl for example, can also be used. But I guess you want to bypass the Wannierization procedure. 

We are working on some alternative ways to transform planewaves to localized orbitals but this is in an early testing stage, and ABINIT is the only supported code. If the method proves effective, we will consider implementing it for QE too. Please stay tuned. 

Best regards, 

HeXu

On Mon, Apr 27, 2026 at 1:02 PM Snehal Shinde <sneha...@gmail.com> wrote:

Hello,

The usual procedure according to tutorials of tb2j is to get wannier90 done(QE user)  and then use the package. Is there any way i can use this directly on DFT results only without wannier90 ?

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