The following is a very basic calculation of Z2 invariants using VASP for Bismuth. The complete example (including input files) can be found on GitHub.
The potential file POTCAR
is not included in the example because it is subject to VASP's license.
Warning
VASP may add additional bands automatically if the initial number of bands is not divisible by the number of cores used. This will lead to meaningless results, and the number of WCC calculated will be too high. To correct this, the variable exclude_bands
in the Wannier90 input file must be adjusted to account for the additional bands. Alternatively, you may change the number of cores used.