[CP2K-user] [CP2K:21150] Grimme D3 Correction to CO2 System @ 1200 K

[Michela Benazzi]

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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