[CP2K-user] [CP2K:18192] Re: Wannier centers - post-processing AIMD equilibrium trajectories

[Marcella Iannuzzi]

Dear Emma

For the calculation of the Wannier centres   the localisation of the 
molecular orbitals has to be performed on the optimised electronic 
structure. 
Hence for each configuration for which the WC are needed, also the MOS are 
needed, the trajectory is not enough. 
If it is enough to have the WC every N MD time step, one possibility would 
be to run REFTRAJ on the generated trajectory, with a stride N, where for 
each selected configuration a new wave function optimization is performed. 
Choosing this option you can select  the settings also differently from 
what was used in MD. 
Though for the IR spectrum  it is recommended to compute the dipole quite 
frequently to resolve properly the high frequencies.

Kind regards
Marcella

On Tuesday, December 13, 2022 at 3:06:17 PM UTC+1 
emma.r... at studenti.unipd.it wrote:

> 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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