[CP2K-user] [CP2K:20919] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions

[Nicholas Laws]

Hi CP2K community,

I hope you are doing well! I wanted to follow up on my inquiry. Please let 
me know if there are any clarifying questions I could address or if there 
is any additional information you need from me. I look forward to hearing 
from you.

All my best,
Nick

On Tuesday, November 19, 2024 at 12:53:59 AM UTC-5 Nicholas Laws wrote:

> Hi CP2K Community,
>
> I hope you are doing well! I am trying to conduct a high energy collision 
> of a fast ion (EMI+) and a slow neutral (EMIBF4). After collision, 
> fragmentation onsets complicating the convergence of the SCF (at timestep 
> 53). I was wondering if there were any measures I could take to improve 
> convergence after the molecules are fragmented? Additionally, I noticed 
> that I get this error starting at timestep 32:
>
>  *** WARNING in hfx_energy_potential.F:587 :: The Kohn Sham matrix is not 
> ***
>  *** 100% occupied. This may result in incorrect Hartree-Fock results.   
>  ***
>  *** Setting MIN_PAIR_LIST_RADIUS to -1 in the QS section ensures a fully 
> ***
>  *** occupied KS matrix. For more information see FAQ:                   
>  ***
>  *** https://www.cp2k.org/faq:hfx_eps_warning                             
> ***
>
> I have set MIN_PAIR_LIST_RADIUS to -1, is there a reason this error arises 
> later in the simulation?
>
> I have attached the .inp, .out, trajectory, and velocity files. Please let 
> me know if you have any questions, and I look forward to hearing from you!
>
> All my best,
> Nick
>

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