[CP2K-user] [CP2K:21155] Re: Grimme D3 Correction to CO2 System @ 1200 K

[Michela Benazzi]

Hi Quentin, thank you so much for the recommendation - I will look into 
packmol!!
Yes, the idea would be to introduce a highly pressurized flow of CO2 into 
our system - to be honest, my advisor and I have not really worked out how 
pressurized it should be, so I will look into it.

Michela

On Friday, February 14, 2025 at 4:50:57 AM UTC-5 Quentin Pessemesse wrote:

> 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
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/309a7441-6e54-4beb-a231-a5457a7bae90n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250214/37ffc134/attachment.htm>