[CP2K-user] [CP2K:20741] Re: Gallium + CO2 lack of convergence

[Michela Benazzi]

Hi Marcella,

thank you for your kind response and your time.

1) I just switched to double zeta quality a few hours ago, but my MD just 
crashed because, weirdly, it converged for the first few SCF loops, but 
then it stopped converging (attached the output file here to explain).

2) I am using GAPW because I found that augmented plane waves method worked 
really well with my liquid Al systems before. that method is also reported 
in DFT literature for liquid Ga. Rationalizing it, I think it works because 
it samples regions of space with different charge densities with more 
accuracy. Do you think I should consider something else?

3) I used a cell size to represent the density of liquid Ga with the # of 
atoms I have. I prepared my coordinates with a Python script, then relaxed 
the geometry in Avogadro2 software and inserted CO2 such that it was a 
distance of min 2.5 A to minimize initial repulsion with Ga atoms. Do you 
have any suggestions to prepare a structure? I am leaving 1-2 A on all 
sides from the unit cell boundaries because I have been worried about Ga 
atoms being too close to neighbors across periodic boundaries.

Michela
On Thursday, October 3, 2024 at 8:23:26 AM UTC-4 Marcella Iannuzzi wrote:

> 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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