Checking wannier90 process

[DHKiem]

it seems there exist some issues in wannier90 jx calculation.

[DHKiem]

The example was incompatible with wannier center conventions. example will be updated

[DHKiem]

guessed initial wannier centers in wannier90.win and calculated wannier center in wannier90.wout are not consistent. The atomic positions in .toml should be clarified as the Wannier centers in wannier90.wout, not the atomic positions.

[bluehope]

In my simple examples, the atom center didn't move much and I didn't care, but if it did, it would make more sense from a proper Hamiltonian perspective to use the new positions.

However, the position of the center may change from orbit to orbit, which may not be what we want, so it may be better to use keepCentre of Wannier90 whenever possible. Still, if you have an example that doesn't work with this option, let's dig deeper :)