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

Alin Marin Elena alinm... at gmail.com
Tue Mar 10 09:30:38 UTC 2015

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.

Without Questions there are no Answers!
Dr. Alin Marin ELENA

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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