[CP2K-user] [CP2K:18188] Wannier centers - post-processing AIMD equilibrium trajectories
emma.rossi.1 at studenti.unipd.it
Tue Dec 13 14:06:17 UTC 2022
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.
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/7192ded4-f55d-43da-8e69-ca7f0b5dceacn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user