[CP2K-user] [CP2K:20594] Re: Follow-up on AIMD Simulation of Incident EMIBF4 to Gold Surface

[Nicholas Laws]

Hi all,

I wanted to follow-up on this, because it seems I am still having a bit of 
trouble isolating the ideal SCF convergence settings. I had first noticed 
that the temperature using the surface.inp script was quite large, and 
acknowledged that there was a conversion issue for the velocities when 
going from Angstrom/ps to Bohr/a.u. time, and had changed the &VELOCITY 
section to reflect this error. It should be noted that the incident EMIBF4 
in this setup is moving with an impact KE of 50 eV. Now, the temperature 
lies around 6700 K, which still seems pretty high to me. Furthermore, it 
seems that unless I loosen the EPS_SCF convergence criteria to 1E-3, each 
MD step can take up to 10 minutes to converge on 28 threads. I have also 
since reduced the wall size to 38 atoms (and the EMIBF4 still at 24 atoms). 
I was wondering if this is due to the &MGRID setup, the setup for 
smearing/mixing/added MO's, and/or the basis sets selected for this 
simulation. I've attached a newer .inp file and a partially executed .out 
file for reference. Please let me know if you have any questions and I look 
forward to hearing your advice.

All my best,
Nick

On Sunday, August 18, 2024 at 9:45:09 PM UTC-4 Nicholas Laws wrote:

> 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
>

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