[CP2K-user] [CP2K:20483] Extremely High Temperature and Pressure Increase using NPT

[Michela Benazzi]

Hello everyone,

I am running DFT at 1200 K, 1 bar with a periodic system of 64 Al atoms + 2 
CO2 atoms. However, I am seeing my temperature slowly increase to >4000 K 
and my pressure immediately spiking to ca. 2*10^5 bar.

I was wondering if you could help me diagnose this issue - I thought 
perhaps it was because I was not accounting for vdW interactions, but I 
just added that term to my newer simulations and I am still incurring in 
the same problem!

I included below my input and shortened output.

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