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Dear all,
I am trying to print the Wannier centers of my simulation as unwrapped coordinates, just like those of the trajectory. However, they always get wrapped into the simulation cell, no matter what I try. Can anybody help me with this?
Thanks in advance,
Florian
Jürg Hutter
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May 9, 2022, 1:38:42 PM5/9/22
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Hi
Wannier centers are calculated 'inside' the simulation cell. They don't move outside
and are folded back.