Source on Github : https://github.com/quanshengwu/wannier_tools.

You can find more useful information on website www.wanniertools.org.

It aims to investigate topoligical properties of

• Electron systems (Tested)
• Phonon systems (Testing)

The most interesting aspect for me is the ARPES. There a caveat though:
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One important point is that the surface states calculated from WannierTools in the framework of a tight-binding model could probably totally not be comparable with the ARPES measurement. The surface states from WannierTools are only used for analyzing the topological properties if the TB model is not well set. The reasons are:

1. If there are dangling bonds on the surface, there will be all kinds of possibilities of the surface states due to the different TB models constructed from MLWFs. The MLWFTB models constructed from Wannier90 could be different even if the band structures are the same. If the TB parameters on the surfaces are different, then the surface states could be different too. However, if there is no dangling bond on the surface, such as the (0001) surface of the layered compounds Bi2Se3, then the TB parameters on the surface is well comparable with the real situation (I mean the clean sample in the experiment). The surface states calculated from the WannierTools is trustable in such cases. Another example is the WTe2, MoTe2, which are also layered structures.
2. Even if there is no dangling bond on the surface, the SSs calculated from WannierTools could also be different from ARPES measurement. The key is the surface potential. We don't have charge relaxation in the tight-binding model. The TB parameters could be very different after and before the charge relaxation. TiB2 is such an example. The surface states of B terminated surface can be well reproduced from WannierTools, while the one of Ti-terminated surface can't.

Best,
QuanSheng

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