[CP2K-user] [CP2K:20544] AIMD Simulation of Incident EMIBF4 to Gold Surface

[Nicholas Laws]

Hi all,

I hope you are all doing well. I am writing to inquire about a simulation 
setup in CP2K that will model the collisional surface interactions between 
an incident EMIBF4 neutral traveling with a known velocity at a gold 
surface. I have attached the input script (collision.inp) and an output 
file (collision.out) generated when the input script is run in CP2K-2024.2. 
It appears that after the initial grid setup, the simulation fails, 
printing "Killed" into the terminal. There is 24 atoms modeling the EMIBF4 
neutral and 1024 atoms modeling the gold surface. I was first wondering, 
what should be edited to the input script to allow this to run as well as 
if there was any particular intuition behind selecting exchange-correlation 
functionals/basis sets. Please let me know if you have any additional 
questions and thank you for the help!

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/e4f31629-7405-4075-ae01-0f33b8deb563n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240811/e5e776be/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: collision.out
Type: application/octet-stream
Size: 161112 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240811/e5e776be/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: collision.inp
Type: chemical/x-gamess-input
Size: 145512 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20240811/e5e776be/attachment-0001.inp>