[CP2K-user] [CP2K:22291] System Explodes After Stable Initial Steps

[Parveen Rawal]

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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>


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

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