[CP2K-user] Liquid simulation crashes after few steps, tips for overcoming possible bad starting geometry welcome

Fabian Årén fabbe... at gmail.com
Fri Oct 25 07:06:17 UTC 2019


Hello!

The title says it all, I am trying to run a simulation of a liquid 
electrolyte (using ASE) and the simulation crashes after just a few steps, 
or during the first step, after writing out the stress tensor. 
I believe this has to do with a bad starting geometry, but I might be 
wrong. Can anyone confirm this, and can anyone provide some tips to get 
this simulation to run? 

Thank you in advance

Fabian AAren
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