ENERGY_FORCE calculation not converging on same ENERGY runs

[Hezhou Zhang]

Dear CP2K community,

I'm benchmarking a UKS calculation on a small system. By only changing GLOBAL RUNTYPE from ENERGY to ENERGY_FORCE and printing FORCE in FORCE_EVAL, the calculations that successfully converged on ENERGY calculations failed to converge in ENERGY_FORCE, and gave a drastically wrong energy. This occurred in versions 7.1 and 2023.2 seemingly randomly, but I haven't tried others. Any idea why this is happening? Thank you all!

Regards,

Hezhou

[Jürg Hutter]

Hi

you are restarting both calculations. From the initial energy it seems for energy_force this was
not optimal. However, this would not lead to different results if your EPS_SCF would be smaller.
With the value you chose 10^-5 SCF stops rather early and energy is only correct to about 5 digits.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Hezhou Zhang <lzha...@uchicago.edu>
Sent: Tuesday, December 17, 2024 12:06 AM
To: cp2k
Subject: [CP2K:20978] ENERGY_FORCE calculation not converging on same ENERGY runs

[Screenshot 2024-12-16 170212.png]

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[Jürg Hutter]

Hi

after rereading your mail, I might have misunderstood your question.
What are the energies 1-4 ? Where are they coming from?

regards
JH

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From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Jürg Hutter <hut...@chem.uzh.ch>
Sent: Wednesday, December 18, 2024 10:34 AM
To: cp...@googlegroups.com
Subject: Re: [CP2K:20980] ENERGY_FORCE calculation not converging on same ENERGY runs

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[Hezhou Zhang]

Dear Jürg,

Thanks for the response and sorry for the ambiguity. The 4 energies are from four different frames. 

The problem is that, for the first frame on the right panel (with ENERGY_FORCE), the same condition gives a non-convergence and wrong energy, where only running ENERGY gives a converged result.

The EPS convergence threshold does not concern me for now.

Regards,

Hezhou

[Jürg Hutter]

Hi

yes, there seems something to be wrong. However, from a single number it is impossible to
get what the problem is.

regards
JH

________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Hezhou Zhang <lzha...@uchicago.edu>

Sent: Wednesday, December 18, 2024 6:45 PM
To: cp2k
Subject: Re: [CP2K:20985] ENERGY_FORCE calculation not converging on same ENERGY runs

Dear Jürg,

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