[CP2K-user] some issues with ab initio MD with xTB

am...@gmail.com amin.... at gmail.com
Wed May 26 07:38:30 UTC 2021

Hi everyone,
I am trying to do some ab initio MD simulation with xTB to evaluate the 
interatomic interactions.
For a cubic cell with periodic boundary condition, for the same number of 
particles, as I reduce the number density (for the same number of particles 
only increasing the box size), the simulation time exponentially increases. 
Does any one have any idea?
Best regards,
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