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I searched in the tutorials in WANNIER90 and example 18 says that the calculation of the Berry curvature requires the "recent version of the pw2wannier90 interface". In other words, it requires the interface between Quantum ESPRESSO and WANNIER90.

Would anyone please tell me whether the interface between VASP and WANNIER90 can also calculate the Berry curvature or not? I mean plotting the Berry curvature along the high-symmetry k-points, same as those in the band structure.

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  • $\begingroup$ +1. Welcome to our new community! Thank you for contributing your question here, and we hope to see much more of you in the future !!! $\endgroup$ Dec 19, 2021 at 20:59
  • $\begingroup$ Is there a link you can provide for "example 18"? $\endgroup$ Jan 20 at 22:51
  • $\begingroup$ Tyberius has now added the link. $\endgroup$ Jan 24 at 17:45

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Yes, one can do the similar calculations with VASP.

TL;DR. Check out my example 🔗here.

There are two steps involved here, one is obtaining well localized Wannier functions and the other is using those wanner functions to calculate the stuff (here, Berry curvature).

The first step is achieved by telling the DFT code to output projection coefficients (as a guiding point for constructing Wannier functions) and overlap matrices between Bloch functions at neighboring K-point.

The original tutorial was written for Quantum ESPRESSO and for VASP, the same can can be achieved by writing a wannier90.win file and setting the tag LWANNIER90 = .T. in INCAR file of a single point calculation.

Then the procedure is the same as those described in the original tutorial.After obtained said objects, one need to run wannier90.x to get the unitary matrices (+ other informations) stored in .chk file. Finally, we can obtain the Berry curvature data using postw90.x.

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  • $\begingroup$ Thanks for adding an answer. Could you expand your post to briefly explain what is contained in the link? In general, we try to avoid link only answers here because they can rot away and it adds some value to have a concise summary. $\endgroup$
    – Tyberius
    Jan 28 at 14:38
  • $\begingroup$ Sure! I'll update this ASAP! 🤟 $\endgroup$ Jan 30 at 10:01

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