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I believe CP2K by default implements Born–Oppenheimer MD. I have seen many recent papers that use 2nd generation Car–Parrinello MD using CP2K. But I couldn't find any direct way of switching to 2nd-gen CPMD in the CP2K documentation.

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  • $\begingroup$ I gave my +1 long ago, but I wonder if you've figured this out, now that it's been about 7 months since you asked the question? $\endgroup$ Dec 10, 2022 at 16:09

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A similar question has been asked on the cp2k mailing list.

The relevant settings are the MOTION / MD / ENSEMBLE keyword (set to LANGEVIN), and the MOTION / MD / LANGEVIN section.

Further suggestions from Marcella Iannuzzi in the thread:

  • Always start sgcpmd from a well converged wfn obtained along a standard BOMD run with diagonalisation and smearing
  • Let the first steps run on many scf iterations if needed, i.e., set MAX_SCF large enough
  • But use a relative large eps_scf. The wfn is not going to be optimised as in the BOMD, energy convergence around 10^-5 is desirable
  • Use FULL_ALL preconditioner + ASPC
  • Use a small time step
  • Tune properly GAMMA and NOISY_GAMMA
  • Monitor the conservation of energy and the temperature per kind or per region : TEMP_KIND
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  • $\begingroup$ +1 is it a coincidence that you answered this the day after I wrote a comment? Or did you click "follow" on the question? Nice to have this answered! $\endgroup$ Dec 11, 2022 at 11:24
  • $\begingroup$ It was a coincidence ;-) $\endgroup$ Dec 11, 2022 at 11:25

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