[CP2K-user] [CP2K:18188] Wannier centers - post-processing AIMD equilibrium trajectories

Emma Rossi emma.rossi.1 at studenti.unipd.it
Tue Dec 13 14:06:17 UTC 2022

Dear all,

I writing since I would simulate the IR spectrum of my system using 
equilibrium trajectories obtained through ab initio molecular dynamics. I 
need the transition dipole moment to get the correct intensities of peaks.

I was wondering if there is a post-processing procedure to compute Wannier 
centers with CP2K using my ab initio trajectory. I've found only tutorials 
to print Wannier centers on-the-fly during the simulation. 

If this is not possible, are there different strategies to extract dipole 
information from AIMD trajectories without performing again the simulations?

I would be very grateful if you could help me. 
Thank you very much in advance for your support.

Best regards,

Emma Rossi

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