[CP2K-user] Stopping power calculations with CP2K
luca.... at gmail.com
Sat Mar 14 10:52:38 UTC 2020
Dear Prof. Hutter
I would like to use CP2Kfor calculating the stopping power of warm dense
matter from Ehrenfest Molecular Dynamics (EMD) as done in
https://www.osti.gov/servlets/purl/1480657 with the VASP code.
My idea is to make calculations at DFT and also xTB level. I have to run
such type of simulations on an HPC center whose job scheduler sets the wall
time to 1 day which is too short for getting the entire trajectories.
I noticed the restarting procedure for EMD does not work properly at xTB
level (RESTART_WFN does not work if set to RT_RESTART or WFN_RESTART).
Could you please check the reasons for such failure in the EMD restarting
Thank you in advance.
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