[CP2K-user] [CP2K:21274] Re: Energy Instabilities in SCF Convergence of High Impact Energy Collisions

[Nicholas Laws]

Hi Quentin,


Thank you for your thoughtful suggestions. I have implemented your 
recommendations, all of which have certainly improved the computational 
efficiency. However, I am still encountering persistent SCF convergence 
failures at the moment of collision with the external potential, regardless 
of whether diffuse functions are included in the basis set (I tested 
aug-cc-pVTZ, cc-pVTZ, def2-TZVPPD, and def2-TZVPP).


To circumvent the challenges posed by the external harmonic potential, I 
created a QM/MM workflow that models the Au surface classically. 
Unfortunately, similar SCF convergence issues arise when the EMI-BF4 
neutral collides with the Au surface in the QM/MM framework. I was curious 
if there are any gaps in my current QM/MM framework that may cause this 
lack of SCF convergence? Additionally, I was curious if you or the 
community could recommend accurate sources or standard references for 
Lennard-Jones (LJ) pair potentials between the relevant QM atoms (N, C, H, 
B, and F) and Au atoms? Currently, I am using Lorentz-Berthelot combing 
rules from the Efficient 'universal' shifted Lennard-Jones model for all 
KIM API supported species developed by Elliott and Akerson (2015) v003 
<https://openkim.org/id/MO_959249795837_003>.


I have attached the relevant input file for your review in .zip format. 
Thank you again for your valuable advice, and I look forward to any 
insights you or others in the CP2K community might have.


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/b271baf7-ccdc-4477-92af-fdaaa61d0312n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250309/00b48b7e/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: EMIBF4_Surface_80eV.inp
Type: chemical/x-gamess-input
Size: 235405 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250309/00b48b7e/attachment-0001.inp>