[CP2K-user] [CP2K:20578] Follow-up on AIMD Simulation of Incident EMIBF4 to Gold Surface

[Nicholas Laws]

Hi all,

I hope you are all doing well. I am following up on a prior message I sent 
regarding a CP2K simulation setup used to model the collisional surface 
interactions between an incident EMIBF4 neutral traveling with a known 
velocity at a gold surface. I have since reduced the size of the gold 
surface from 1024 atoms to 128 atoms. Although, it seems that the SCF 
wavefunction optimization is struggling to converge. I was wondering if 
there were any guidelines or suggested methodologies for operating with 
metallic systems and how to better ensure convergence for the system I've 
described. I've attached the input script (surface.inp). Please let me know 
if you have any additional 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 on the web visit https://groups.google.com/d/msgid/cp2k/9780229f-216d-4529-b2db-0c4266905b63n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240818/5efce023/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: surface.inp
Type: chemical/x-gamess-input
Size: 13838 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240818/5efce023/attachment.inp>