[CP2K-user] [CP2K:19469] Fwd: Pt system heating up

[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 SMEAR<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html>ing. A sub-atto-second MD time step does not help here.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Jonathan Torstensen <jonators at gmail.com>
Date: Monday, 6 November 2023 at 09:24
To: cp2k at googlegroups.com <cp2k at googlegroups.com>
Subject: [CP2K:19465] Fwd: Pt system heating up

---------- Forwarded message ---------
From: Jonathan Torstensen <jonators at gmail.com<mailto:jonators at gmail.com>>
Date: Mon, 6 Nov 2023 at 09:19
Subject: Pt system heating up
To: <cp2k at googlegroups.com<mailto:cp2k at 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





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