[CP2K-user] [CP2K:20900] Energy Instabilities in SCF Convergence of High Impact Energy Collisions

[Nicholas Laws]

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

-- 
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/cc53b9b7-2cd7-4850-8efd-c6493ec28bd6n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241118/b0a62cdb/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 100eV_EMI+_EMIBF4_NVE_Step2-vel-1.xyz
Type: chemical/x-xyz
Size: 154710 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241118/b0a62cdb/attachment-0002.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: EMI+_EMIBF4_Step2.out
Type: application/octet-stream
Size: 762443 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241118/b0a62cdb/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: EMI+_EMIBF4_Step2.inp
Type: chemical/x-gamess-input
Size: 8392 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241118/b0a62cdb/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: 100eV_EMI+_EMIBF4_NVE_Step2-pos-1.xyz
Type: chemical/x-xyz
Size: 154710 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20241118/b0a62cdb/attachment-0003.xyz>