Fwd: Pt system heating up

[Jonathan Torstensen]

---------- Forwarded message ---------
From: Jonathan Torstensen <jona...@gmail.com>
Date: Mon, 6 Nov 2023 at 09:19
Subject: Pt system heating up
To: <cp...@googlegroups.com>

Dear all, 

Can you explain to me why this system is heating up? 

I stopped the simulation at about 275 K, but from previous experiences it wil reach >1000 K eventually?

I need it to become stable so I can simulate the next part, Pt-water interactions. 

Best, Jonathan 

[Krack Matthias]

Hi

 

The evolution of the (Pot.) energies in your .ener file indicates that the wavefunction optimizations start to fail quickly most likely because you try to run (converge) a metallic system without any SMEARing. A sub-atto-second MD time step does not help here.

 

HTH

 

Matthias

 

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[Jonathan Torstensen]

THANKS!!!!

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