[CP2K-user] [CP2K:13443] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?

[Dev Rana]

Thank you for the confirmation Matthias! Would you be able to look at my 
input file? I'm having trouble with SCF convergence and my Andreussi model 
set up. 

I'm trying to simulate 6 carbon atoms randomly placed as they migrate 
through a molten Al system, using MD. Using the solvation model, I've set 
up my 6 C atoms and have a dieletric constant of 80. I'm also attaching my 
latest output file. 

I was originally using Diagonalization method for the SCF, but the 
convergence column was migrating over 1. 
I then tried using OT with minimizer DIIS, Full_ALL preconditioner and 
0.001 energy_gap, as recommended for OT, and it stays below 1, however it 
never converges. 

I'm also running this simulation without a solvation model using a full 
system of 256 Al atom and 6 carbon atoms randomly placed in the system for 
comparison, with no issues of convergence, i.e. each SCF converges within 
24-30 steps with each step taking about 22 seconds. 

Thank you so much for all your help thus far! I really appreciate it!

Best Regards,
Dev

On Wednesday, June 3, 2020 at 12:42:32 PM UTC-4, Matthias Krack wrote:
>
> Yes.
>
>  
>
> *From:* c... at googlegroups.com <javascript:> <c... at googlegroups.com 
> <javascript:>> *On Behalf Of *Dev Rana
> *Sent:* Mittwoch, 3. Juni 2020 18:19
> *To:* cp2k <c... at googlegroups.com <javascript:>>
> *Subject:* [CP2K:13443] Is it possible to run a Andressui or Fattebert 
> Solvation Model with Molecular Dynamics?
>
>  
>
> As the question in the subject suggests, is it possible to run a solvation 
> model with MD?
>
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