[CP2K-user] [CP2K:19471] Fwd: Pt system heating up

[Jonathan Torstensen]

THANKS!!!!

On Mon, 6 Nov 2023 at 10:58, Krack Matthias <matthias.krack at psi.ch> wrote:

> 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>
> Date: Mon, 6 Nov 2023 at 09:19
> Subject: Pt system heating up
> To: <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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