[CP2K-user] [CP2K:20951] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions

[Nicholas Laws]

Hi all,

I hope you are having a great day so far! I am still having trouble with 
this and was wondering if there was any thoughts on how this issue could be 
remedied. Please let me know if there is any additional information you 
need from me and I look forward to hearing from you.

All my best,
Nick

On Tuesday, November 26, 2024 at 3:30:49 PM UTC-5 Nicholas Laws wrote:

> 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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