[CP2K-user] [CP2K:22293] System Explodes After Stable Initial Steps

[Parveen Rawal]

 NVT_Ru_CBr_complex-pos-1.pdb
<https://drive.google.com/file/d/1YPNQmQSzvWBgTCkL9e0-w4kUr-O99uCT/view?usp=drive_web>
 NVT_Ru_CBr_complex.inp
<https://drive.google.com/file/d/1sFR1bQrAhrI2AcvFU8BoWybMlaHX94zW/view?usp=drive_web>
 NVT_Ru_CBr_complex.out
<https://drive.google.com/file/d/1toOehFqmPSQe69GpCHFNXgwQuEMe_Rr4/view?usp=drive_web>
Dear Dr. Frederick,
I have attached the input, output and trajectory files for your reference.
In the meantime, I will try your suggestions.
Best,
Parveen


On Thu, Jun 25, 2026 at 11:17 AM Stein, Dr. Frederick <f.stein at hzdr.de>
wrote:

> Dear Parveen,
> Are the forces also converged (see
>
> https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html
> for information on how to print them)? What happens if you decrease
> EPS_SCF
> (While using an EPS_DEFAULT of EPS_SCF^2 for a reasonable accuracy of the
> calculation)?
> Because you did not provide the geometry, we cannot reproduce the problem.
> Can you provide an output file or at least the last one or two MD steps
> and
> the header of the output file with the general information on CP2K
> (version,
> how compiled etc.)?
> Best,
> Frederick
>
> Am Thu, 25 Jun 2026 10:12:25 +0200 schrieb Parveen Rawal
> <rawal3914 at gmail.com>:
> > Dear Dr. Frederick
> >
> > Thank you very much for your suggestions.
> > Yes, I have converged all the relevant parameters cutoff, rel_cutoff,
> > EPS_default.
> > I also removed D3BJ_SCALING, but the problem still persists.
> > Below are the convergence results for CUTOFF and EPS_default:
> >
> >
> > Cut_off Energy
> > 100 -336.717771997
> > 150 -336.659886509
> > 200 -336.657577737
> > 250 -336.655498918
> > 300 -336.654830160
> > 350 -336.654922067
> > 400 -336.654516782
> > 450 -336.654516777
> > 500 -336.654498644
> > 550 -336.654498679
> > 600 -336.654524447
> > 650 -336.654537025
> > 700 -336.654529932
> > 750 -336.654525174
> > 800 -336.654525294
> > 850 -336.654529077
> > 900 -336.654525222
> >
> > EPS_default Energy
> > 1.0E-5 -336.6542499233
> > 1.0E-6 -336.6545261902
> > 1.0E-7 -336.6545296232
> > 1.0E-8 -336.6545167817
> > 1.0E-9 -336.6545164402
> > 1.0E-10 -336.6545159953
> > 1.0E-11 -336.6545158358
> > 1.0E-12 -336.6545157974
> > Best,
> > Parveen
> >
> >
> > On Wed, Jun 24, 2026 at 1:39 PM Stein, Dr. Frederick <f.stein at hzdr.de>
> > wrote:
> >
> >> Dear Parveen,
> >> I have the following recommendations:
> >> 1. Did you properly converge all relevant parameters to have consistent
> >> gradients: CUTOFF as large as necessary and EPS_DEFAULT as low as
> >> necessary
> >> (in
> >>
> >>
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT
> )
> >> )?
> >> 2. The D3BJ_SCALING is not necessary because you provided
> >> REFERENCE_FUNCTIONAL. I am not sure which parameters are taken here but
> >> the
> >> values you provided are probably wrong.
> >> Best,
> >> Frederick
> >>
> >> --
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> >>
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> >> .
> >>
> >
> > --
> > Best Regards
> > *Parveen Rawal*
> > Research Fellow
> > Department of Chemistry IIT Roorkee
> >
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> .
>
> Dr. Frederick Stein
> Scientific Computing Core
> CASUS - Center for Advanced Systems Understanding, Görlitz
> Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
>
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>


-- 
Best Regards
*Parveen Rawal*
Research Fellow
Department of Chemistry IIT Roorkee

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