<div dir="ltr"><div class="gmail_chip gmail_drive_chip" style="width:386px;height:20px;max-height:20px;background-color:rgb(245,245,245);margin:6px 0px;padding:10px;font:400 14px/20px "Google Sans",sans-serif;border:1px solid rgb(221,221,221)"><a href="https://drive.google.com/file/d/1YPNQmQSzvWBgTCkL9e0-w4kUr-O99uCT/view?usp=drive_web" target="_blank" style="color:rgb(32,33,36);display:inline-block;max-width:356px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;border-width:medium;border-style:none;border-color:currentcolor" aria-label="NVT_Ru_CBr_complex-pos-1.pdb"><img style="vertical-align: text-bottom; border: none; padding-right: 10px; height: 20px;" alt="" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">NVT_Ru_CBr_complex-pos-1.pdb</span></a></div><div class="gmail_chip gmail_drive_chip" style="width:386px;height:20px;max-height:20px;background-color:rgb(245,245,245);margin:6px 0px;padding:10px;font:400 14px/20px "Google Sans",sans-serif;border:1px solid rgb(221,221,221)"><a href="https://drive.google.com/file/d/1sFR1bQrAhrI2AcvFU8BoWybMlaHX94zW/view?usp=drive_web" target="_blank" style="color:rgb(32,33,36);display:inline-block;max-width:356px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;border-width:medium;border-style:none;border-color:currentcolor" aria-label="NVT_Ru_CBr_complex.inp"><img style="vertical-align: text-bottom; border: none; padding-right: 10px; height: 20px;" alt="" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">NVT_Ru_CBr_complex.inp</span></a></div><div class="gmail_chip gmail_drive_chip" style="width:386px;height:20px;max-height:20px;background-color:rgb(245,245,245);margin:6px 0px;padding:10px;font:400 14px/20px "Google Sans",sans-serif;border:1px solid rgb(221,221,221)"><a href="https://drive.google.com/file/d/1toOehFqmPSQe69GpCHFNXgwQuEMe_Rr4/view?usp=drive_web" target="_blank" style="color:rgb(32,33,36);display:inline-block;max-width:356px;overflow:hidden;text-overflow:ellipsis;white-space:nowrap;text-decoration:none;border-width:medium;border-style:none;border-color:currentcolor" aria-label="NVT_Ru_CBr_complex.out"><img style="vertical-align: text-bottom; border: none; padding-right: 10px; height: 20px;" alt="" src="https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png"> <span dir="ltr" style="vertical-align:bottom;text-decoration:none">NVT_Ru_CBr_complex.out</span></a></div><div>Dear <span style="background-color:transparent">Dr. Frederick,</span></div><div><span style="background-color:transparent">I have attached the input, output and trajectory files for your reference.</span></div><div><span style="background-color:transparent">In the meantime, I will try your suggestions. </span></div><div>Best,</div><div>Parveen</div><div><br></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Thu, Jun 25, 2026 at 11:17 AM Stein, Dr. Frederick <<a href="mailto:f.stein@hzdr.de">f.stein@hzdr.de</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Parveen,<br>
Are the forces also converged (see <br>
<a href="https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html" rel="noreferrer" target="_blank">https://manual.cp2k.org/cp2k-2026_1-branch/CP2K_INPUT/FORCE_EVAL/PRINT/FORCES.html</a> <br>
for information on how to print them)? What happens if you decrease EPS_SCF <br>
(While using an EPS_DEFAULT of EPS_SCF^2 for a reasonable accuracy of the <br>
calculation)?<br>
Because you did not provide the geometry, we cannot reproduce the problem. <br>
Can you provide an output file or at least the last one or two MD steps and <br>
the header of the output file with the general information on CP2K (version, <br>
how compiled etc.)?<br>
Best,<br>
Frederick<br>
<br>
Am Thu, 25 Jun 2026 10:12:25 +0200 schrieb Parveen Rawal <br>
<<a href="mailto:rawal3914@gmail.com" target="_blank">rawal3914@gmail.com</a>>:<br>
> Dear Dr. Frederick<br>
> <br>
> Thank you very much for your suggestions.<br>
> Yes, I have converged all the relevant parameters cutoff, rel_cutoff,<br>
> EPS_default.<br>
> I also removed D3BJ_SCALING, but the problem still persists.<br>
> Below are the convergence results for CUTOFF and EPS_default:<br>
> <br>
> <br>
> Cut_off Energy<br>
> 100 -336.717771997<br>
> 150 -336.659886509<br>
> 200 -336.657577737<br>
> 250 -336.655498918<br>
> 300 -336.654830160<br>
> 350 -336.654922067<br>
> 400 -336.654516782<br>
> 450 -336.654516777<br>
> 500 -336.654498644<br>
> 550 -336.654498679<br>
> 600 -336.654524447<br>
> 650 -336.654537025<br>
> 700 -336.654529932<br>
> 750 -336.654525174<br>
> 800 -336.654525294<br>
> 850 -336.654529077<br>
> 900 -336.654525222<br>
> <br>
> EPS_default Energy<br>
> 1.0E-5 -336.6542499233<br>
> 1.0E-6 -336.6545261902<br>
> 1.0E-7 -336.6545296232<br>
> 1.0E-8 -336.6545167817<br>
> 1.0E-9 -336.6545164402<br>
> 1.0E-10 -336.6545159953<br>
> 1.0E-11 -336.6545158358<br>
> 1.0E-12 -336.6545157974<br>
> Best,<br>
> Parveen<br>
> <br>
> <br>
> On Wed, Jun 24, 2026 at 1:39 PM Stein, Dr. Frederick <<a href="mailto:f.stein@hzdr.de" target="_blank">f.stein@hzdr.de</a>><br>
> wrote:<br>
> <br>
>> Dear Parveen,<br>
>> I have the following recommendations:<br>
>> 1. Did you properly converge all relevant parameters to have consistent<br>
>> gradients: CUTOFF as large as necessary and EPS_DEFAULT as low as<br>
>> necessary<br>
>> (in<br>
>><br>
>> <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT" rel="noreferrer" target="_blank">https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_DEFAULT</a>)<br>
>> )?<br>
>> 2. The D3BJ_SCALING is not necessary because you provided<br>
>> REFERENCE_FUNCTIONAL. I am not sure which parameters are taken here but<br>
>> the<br>
>> values you provided are probably wrong.<br>
>> Best,<br>
>> Frederick<br>
>><br>
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>> <a href="https://groups.google.com/d/msgid/cp2k/ximss-52900851%40cg4.fz-rossendorf.de" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ximss-52900851%40cg4.fz-rossendorf.de</a><br>
>> .<br>
>><br>
> <br>
> -- <br>
> Best Regards<br>
> *Parveen Rawal*<br>
> Research Fellow<br>
> Department of Chemistry IIT Roorkee<br>
> <br>
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><a href="https://groups.google.com/d/msgid/cp2k/CAERtc%2B0oR%3DM6%3DOMBH8uokMC2BGUZvNU3rzGbaVdcpzED4arW_w%40mail.gmail.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CAERtc%2B0oR%3DM6%3DOMBH8uokMC2BGUZvNU3rzGbaVdcpzED4arW_w%40mail.gmail.com</a>.<br>
<br>
Dr. Frederick Stein<br>
Scientific Computing Core<br>
CASUS - Center for Advanced Systems Understanding, Görlitz<br>
Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)<br>
<br>
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</blockquote></div><div><br clear="all"></div><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Best Regards<div><b>Parveen Rawal</b></div><div>Research Fellow </div><div>Department of Chemistry IIT Roorkee</div></div></div>
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