<div dir="ltr">Dear Dr. Frederick<div><br></div><div>Thank you very much for your suggestions. </div><div>Yes, I have converged all the relevant parameters cutoff, rel_cutoff, EPS_default. </div><div>I also removed D3BJ_SCALING, but the problem still persists.</div><div>Below are the convergence results for CUTOFF and EPS_default:<br><table border="0" cellpadding="0" cellspacing="0" width="193" style="border-collapse:collapse;width:145pt">
<colgroup><col width="64" style="width:48pt">
<col width="129" style="width:97pt">
</colgroup><tbody><tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" width="64" style="height:14.5pt;width:48pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap"><br><br>Cut_off</td>
<td class="gmail-xl65" width="129" style="width:97pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">Energy</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">100</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.717771997</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">150</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.659886509</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">200</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.657577737</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">250</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.655498918</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">300</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654830160</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">350</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654922067</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">400</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654516782</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">450</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654516777</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">500</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654498644</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">550</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654498679</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">600</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654524447</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">650</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654537025</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">700</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654529932</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">750</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654525174</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">800</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654525294</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">850</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654529077</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">900</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.654525222</td>
</tr>
</tbody></table><br><br><table border="0" cellpadding="0" cellspacing="0" width="293" style="border-collapse:collapse;width:220pt">
<colgroup><col width="143" style="width:107pt">
<col width="150" style="width:113pt">
</colgroup><tbody><tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" width="143" style="height:14.5pt;width:107pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">EPS_default</td>
<td class="gmail-xl65" width="150" style="width:113pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">Energy</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-5</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6542499233</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-6</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545261902</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-7</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545296232</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-8</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545167817</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-9</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545164402</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-10</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545159953</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-11</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545158358</td>
</tr>
<tr height="19" style="height:14.5pt">
<td height="19" class="gmail-xl65" style="height:14.5pt;text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">1.0E-12</td>
<td class="gmail-xl66" style="text-align:center;padding-top:1px;padding-right:1px;padding-left:1px;color:black;font-size:11pt;font-family:"Aptos Narrow",sans-serif;vertical-align:bottom;border-width:medium;border-style:none;border-color:currentcolor;white-space:nowrap">-336.6545157974</td>
</tr>
</tbody></table><br>Best,</div><div>Parveen</div><div><div><br></div></div></div><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">On Wed, Jun 24, 2026 at 1:39 PM 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>
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 necessary <br>
(in <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>
2. The D3BJ_SCALING is not necessary because you provided <br>
REFERENCE_FUNCTIONAL. I am not sure which parameters are taken here but the <br>
values you provided are probably wrong.<br>
Best,<br>
Frederick<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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