[CP2K-user] [CP2K:22292] System Explodes After Stable Initial Steps

[Stein, Dr. Frederick]

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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>> .
>>
> 
> -- 
> 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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