[CP2K-user] [CP2K:20740] Re: Gallium + CO2 lack of convergence

[Marcella Iannuzzi]

Dear Michela, 

The basis set you are using is of poor quality. 
The coordinates you sent show a rather strange C-O bond length
The cell is very small, but still there is vacuum space among the replicas 
in all directions, it is a rather weird choice of coordinates. 

Is there a reason why you are using GAPW?

Regards
Marcella
On Wednesday, October 2, 2024 at 7:27:59 PM UTC+2 bnzmi... at gmail.com wrote:

> Good morning dear CP2K community,
>
> how are you? You may know me from previous posts on liquid Al (+CO2) MD 
> troubleshooting. All of your responses have been super helpful so far, and 
> I am coming here again for a different liquid metal.
>
> My simulations with pure liquid Gallium have been less troublesome than 
> all of my liquid Al simulations, but the MD with 1 CO2 molecule won't 
> converge. Can I please get some help troubleshooting?
>
> Thank you,
>
> Michela
>

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