[CP2K:6220] CP2K Problems with Restarting the Localization of Wannier-Centers

[Alin Marin Elena]

Dear Tobias,

what you see is correct and the expected behaviour if I recall
correctly. There is no order preservation in between two localisation
calls.  This was the situation in 2013 and I think it did not change.

What I did when |I used Wannier centres was to print the trajecetory
with all centres and then post process it by imposing an order.

regards,
Alin
Without Questions there are no Answers!
______________________________________________________________________
Dr. Alin Marin ELENA
http://alin.elenaworld.net/
______________________________________________________________________


On 10 March 2015 at 08:10,  <hut... at chem.uzh.ch> wrote:
> Can somebody comment on this issue or does somebody have some advice? Juerg Hutter
>
> i am a student from Erlangen and i currently do my master thesis. Therefore a have to work with the software CP2K and the HPC-Team of our university gave me the advice to contact you with my problem.
>
> I have reached the maximum jobtime at the HPC-Clusters of the University with my simulations and i tried to use the checkpoint-restart-possibilities of CP2K. My calculations are of MD-type with the input of an external trajectory-file (REFTRAJ-mode) and the target is to calculate the wannier-centers to obtain in the end Raman-spektra with the software TRAVIS.
>
> I have started several tests with small molecular systems to simulate. I have a single-run CP2K simulation of 100 timesteps and one Serine-molecule to compare it with the results of the checkpoint-restart-tries. Restarting the input of the external trajectory works as desired. BUT there are always inconsistencies with restarting the method of the localization of the wannier-centers. The coordinates of the atoms are the same as in the single-run CP2K simulation and the coordinates of the wannier-centers differ in an inacceptable way.
> I hope to get help from you and your team and not to take up too much of your time!
> Best regards,
>
> Tobias Lechner
>
>
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