[CP2K-user] [CP2K:21154] Re: Grimme D3 Correction to CO2 System @ 1200 K

[Quentin Pessemesse]

Hello,
About building initial configurations, packmol is a great free option to 
generate "disordered" inital structures. It's very easy to use.
Regarding your CO2 cell, you have 36 CO2 molecules in a cell with a volume 
of around ~ 2,0 × 10-27 m3. This is an ideal gas pressure of around 3000 
bars, so you are indeed looking at a very dense phase of CO2 and not CO2 
gas (of course this is no longer an ideal gas and the 3000 bar figure is 
not really meaningful, but your initial density is ~1300 kg/ m-3 , which is 
between the densities of liquid and solid CO2). Are you sure this is what 
you mean to look at?
I hope someone can chime in regarding the barostat as it's not something I 
am very familiar with.
Take care :)
Quentin
Le jeudi 13 février 2025 à 15:08:02 UTC+1, Michela Benazzi 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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