[CP2K-user] [CP2K:22294] System Explodes After Stable Initial Steps

[Stein, Dr. Frederick]

Dear Parveen,
After MD step 1991, the SCF iteration did not converge with the warning that 
the density is non-zero at the boundary. This suggests that you box size is 
too small. You may try a larger box of 40-50 A. If this kind of warning is 
shown again, you should increase the box size further. In recent versions of 
CP2K, the failing SCF convergence lets CP2K abort.
Best,
Frederick

Am Thu, 25 Jun 2026 12:19:34 +0200 schrieb Parveen Rawal 
<rawal3914 at gmail.com>:
> 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
>> >>
>> >> --
>> >> You received this message because you are subscribed to the Google
>> Groups
>> >> "cp2k" group.
>> >> To unsubscribe from this group and stop receiving emails from it, send
>> an
>> >> email to cp2k+unsubscribe at googlegroups.com.
>> >> To view this discussion visit
>> >>
>> https://groups.google.com/d/msgid/cp2k/ximss-52900851%40cg4.fz-rossendorf.de
>> >> .
>> >>
>> >
>> > --
>> > Best Regards
>> > *Parveen Rawal*
>> > Research Fellow
>> > Department of Chemistry IIT Roorkee
>> >
>> > --
>> > You received this message because you are subscribed to the Google
>> Groups
>> >"cp2k" group.
>> > To unsubscribe from this group and stop receiving emails from it, send
>> an
>> >email to cp2k+unsubscribe at googlegroups.com.
>> > To view this discussion visit
>> >
>> https://groups.google.com/d/msgid/cp2k/CAERtc%2B0oR%3DM6%3DOMBH8uokMC2BGUZvNU3rzGbaVdcpzED4arW_w%40mail.gmail.com
>> .
>>
>> Dr. Frederick Stein
>> Scientific Computing Core
>> CASUS - Center for Advanced Systems Understanding, Görlitz
>> Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
>>
>> --
>> You received this message because you are subscribed to the Google Groups
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an
>> email to cp2k+unsubscribe at googlegroups.com.
>> To view this discussion visit
>> https://groups.google.com/d/msgid/cp2k/ximss-52832036%40cg6.fz-rossendorf.de
>> .
>>
> 
> -- 
> Best Regards
> *Parveen Rawal*
> Research Fellow
> Department of Chemistry IIT Roorkee
> 
> -- 
> You received this message because you are subscribed to the Google Groups 
>"cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
>email to cp2k+unsubscribe at googlegroups.com.
> To view this discussion visit 
>https://groups.google.com/d/msgid/cp2k/CAERtc%2B2cJ1%2BxBNnkJZN4A7QzgF5BPFivTh43fKPRbmmBBrci2g%40mail.gmail.com.

Dr. Frederick Stein
Scientific Computing Core
CASUS - Center for Advanced Systems Understanding, Görlitz
Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ximss-52832304%40cg6.fz-rossendorf.de.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/x-pkcs7-signature
Size: 2221 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20260625/3ae6f840/attachment.bin>