[CP2K-user] [CP2K:21158] Grimme D3 Correction to CO2 System @ 1200 K

[Ari Paavo Seitsonen]

Hello Michela, CC: Forum

  Please have a look on the
https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/XC/VDW_POTENTIAL/PAIR_POTENTIAL.html
instead (the section on &PAIR_POTENTIAL goes into the section &XC, not
&ATOM).

  Another issue, you exclude the periodicity in the third direction
(&POISSON / PERIODIC XY); is that a valid assumption, that the molecules
would not desorb from the "slab" at such high a temperature?

    Greetings from Paris,

       apsi

Le jeu. 13 févr. 2025 à 15:08, Michela Benazzi <bnzmichela at gmail.com> a
écrit :

> Hello everyone,
>
> I have posted here before about my simulations involving liquid metal +
> CO2. I realized that my extremely high T, P were arising once I added CO2
> instead of vacuum on top of a previously converged 2D periodic slab of
> liquid metal.
>
> I am now trying to run DFT on CO2 alone at 1200 K. I attached the files I
> used before and after adding the Grimme D3 correction: I thought it would
> "fix it" by accounting for long-range vdW forces that I was not accounting
> for before, but nothing has changed. Is there anything else I am missing?
>
> I have gotten comments before on how my initial CO2 system is too ordered
> (I generate it with Python): I am just curious about how others prepare an
> initial gas structure before using DFT to get optimized geometry. Should I
> run GEO_OPT first?
>
> Is that even the main problem with my work?
>
> Thank you so much! Best,
>
> Michela
>
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  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935

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