Can Z2pack calculate the Berry phase along a cirlce? about z2pack HOT 4 CLOSED

Yes, with newer Wannier90 and pw2wannier90 versions that is possible. Two things are needed:

• The k-points need to be passed to QE in "explicit" mode, and to Wannier90 in "full" mode. To do so, use the kpt_fct as in this example when constructing the system:

• There's no need to modify shape.py: The line.run and surface.run functions can take any function that parametrizes the shape on which the WCC should be calculated. The shape.py module simply provides some useful ones for common uses. So, for a circle, you could do e.g.

import numpy as np

system = ...
x0, y0, z0 = ... # center of the circle
r = ... # radius

z2pack.line.run(
    system=system,
    line=lambda t: [x0 + r * np.cos(2 * np.pi * t), y0 + r * np.sin(2 * np.pi * t), z0]
)

Of course you can also modify this to e.g. be oriented in a different way. The only important point is that the line is closed, i.e. t=0 and t=1 describe the same point (up to lattice translations).

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Thank you. Yes, indeed it works.
A minor question. The values of res.wcc (say res=z2pack.line.run) are in the unit of 2pi or pi?

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The values are normalized to the interval [0, 1).

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I'm closing this since it seems the original question is answered - feel free to open another issue if needed.

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