[CP2K-user] [CP2K:16932] Unwrapped Wannier Center Output

[Jürg Hutter]

Hi

Wannier centers are calculated 'inside' the simulation cell. They don't move outside
and are folded back.

regards

Juerg Hutter

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Florian Pabst <email.to.pabst at gmail.com>
Sent: Monday, May 9, 2022 4:30 PM
To: cp2k
Subject: [CP2K:16932] Unwrapped Wannier Center Output

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

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