[CP2K-user] [CP2K:19628] ASE, CP2K_Shell, and Convergence

[Krack Matthias]

Hi Logan

By default CP2K does not consider an unconverged SCF iteration as an error and thus a run will continue even if a SCF iteration did not converge. You can change that behaviour with the keyword NOTCONV_STOPALL<https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.NOTCONV_STOPALL> which should stop a run when no SCF convergence achieved. A CP2K shell with the HARSH option set should then also stop with an error message.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Logan Ward <ward.logan.t at gmail.com>
Date: Monday, 4 December 2023 at 18:54
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19627] ASE, CP2K_Shell, and Convergence
Hello CP2K team,

I'm looking to improve ASE's CP2K support by detecting whether a calculation has converged: https://gitlab.com/ase/ase/-/issues/1182

Am I correct in understanding that the "HARSH" mode for the shell does not terminate when the calculations fails to converge? If so, are there any ways to detect failed convergence w/o looking out the output file?

Thanks,
Logan
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