[CP2K-user] AIMD of ACN doesn't converge after 100 ps

Abdullah Bin Faheem abdullahb... at gmail.com
Tue Mar 24 13:03:19 UTC 2020


Hello everyone,

I performed AIMD of 60 Acetonitrile molecules using cp2k 5.1.0. However, I 
noticed that "Cons Qty" keeps increasing and does not converge even after 
100 ps. While on the other hand, the kinetic and potential energies reach 
equilibrium within 2-3 ps. Does this mean my system has not converged? Or 
is there something wrong with my input file?

If so, any suggestions would be greatly appreciated for possible 
improvement/fixes. 

I have attached the input and the energy output files, where the initial 
geometry for ACN was taking from classical MD.

Thank you for your time

Best Regards,
Abdullah Bin Faheem

[image: Energies.png] <about:invalid#zClosurez>

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