[CP2K-user] [CP2K:13447] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?

[Krack Matthias (PSI)]

Dev,

your setup of a system of six separated carbon atoms does not have a band gap and the addition of an implicit solvent won’t change that most likely. The problem should show up already for a single isolated carbon atom which you can converge either as a triplet within a spin polarized run (LSD and MULTIP 3) or with smearing, i.e. with a fractional occupation of 2/3 for the three degenerated C 2p orbitals. The latter approach works only with diagonalization (try broyden_mixing).

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Dev Rana
Sent: Mittwoch, 3. Juni 2020 20:49
To: cp2k <cp... at googlegroups.com>
Subject: Re: [CP2K:13447] Is it possible to run a Andressui or Fattebert Solvation Model with Molecular Dynamics?

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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