[CP2K-user] Stopping power calculations with CP2K

Luca 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 
procedure? 

Thank you in advance.

Best regards.

Luca  
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