<div dir="ltr">Hi Prof. Hutter,<div> </div><div>I thank you for your reply.</div><div> </div><div>I tried out with the settings as suggested by you. The data is as follows:</div><div> </div><div><table class="gmail-MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="color:rgb(0,0,0);border-collapse:collapse;border:none"><tbody><tr><td width="94" valign="top" style="width:70.65pt;border:1pt solid windowtext;padding:0cm 5.4pt">Cutoff</td><td width="113" valign="top" style="width:3cm;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt">Rel cutoff</td><td width="253" valign="top" style="width:190.05pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt">Energy</td><td width="140" valign="top" style="width:105.05pt;border-top-width:1pt;border-right-width:1pt;border-bottom-width:1pt;border-style:solid solid solid none;border-top-color:windowtext;border-right-color:windowtext;border-bottom-color:windowtext;padding:0cm 5.4pt">Charge</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">600</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17821814826993</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000138</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">700</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17827294369863</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000147</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">800</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17815245523525</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000120</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">900</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17818718982608</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000115</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1000</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17816278218288</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000122</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1100</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17813191141613</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000121</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1200</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17820280116666</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000130</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1300</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17820280127080</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000125</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1400</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17817423150291</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000108</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1500</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17817423131828</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000112</td></tr><tr><td width="94" valign="top" style="width:70.65pt;border-right-width:1pt;border-bottom-width:1pt;border-left-width:1pt;border-style:none solid solid;border-right-color:windowtext;border-bottom-color:windowtext;border-left-color:windowtext;padding:0cm 5.4pt">1600</td><td width="113" valign="top" style="width:3cm;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">100</td><td width="253" valign="top" style="width:190.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-1125.17813474004834</td><td width="140" valign="top" style="width:105.05pt;border-style:none solid solid none;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt">-0.0000000119</td></tr></tbody></table> </div><div>I still find the highest convergence of 10**-3 Ha.</div></div> <div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 17 Mar 2023 at 12:37, Jürg Hutter <<a href="mailto:hutter@chem.uzh.ch">hutter@chem.uzh.ch</a>> wrote: </div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex">Hi Maybe: EPS_DEFAULT 1.E-14 REL_CUTOFF 100 helps. regards JH ________________________________________ From: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> <<a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a>> on behalf of Rajorshi Chattopadhyay <<a href="mailto:rajorshichat@gmail.com" target="_blank">rajorshichat@gmail.com</a>> Sent: Friday, March 17, 2023 12:27 PM To: <a href="mailto:cp2k@googlegroups.com" target="_blank">cp2k@googlegroups.com</a> Subject: Re: [CP2K:18549] Re: Cutoff convergence for SCAN functional Hello Fabian, I thank you for your reply. When I do cutoff convergence test with r2SCAN, I get the following energy values till 1500Ry (REL_CUTOFF:60): Cutoff Rel cutoff Energy Charge 600 60 -1125.17821812053535 -0.0000000141 700 60 -1125.17827283731867 -0.0000000147 800 60 -1125.17815235733997 -0.0000000121 900 60 -1125.17818711771633 -0.0000000128 1000 60 -1125.17816274805796 -0.0000000131 1100 60 -1125.17813293059771 -0.0000000132 1200 60 -1125.17820271100982 -0.0000000140 1300 60 -1125.17820271126402 -0.0000000141 1400 60 -1125.17817412922477 -0.0000000128 1500 60 -1125.17817458499053 -0.0000000139 I find that the convergence is only till 10**-3 Ha. On Fri, 17 Mar 2023 at 10:18, Fabian <<a href="mailto:belleflamme.fabian@gmail.com" target="_blank">belleflamme.fabian@gmail.com</a><mailto:<a href="mailto:belleflamme.fabian@gmail.com" target="_blank">belleflamme.fabian@gmail.com</a>>> wrote: Dear Rajorshi, The original SCAN functional is known to be very sensitive to the integration grid used during calculation. An easy fix would be to switch to r2SCAN (acs.jpclett.0c02405) instead: &XC &XC_FUNCTIONAL &MGGA_X_R2SCAN &END &MGGA_C_R2SCAN &END &END &END XC Typically, the cutoff should be converged at 1200Ry with SCAN. Kind regards, Fabian Rajorshi Chattopadhyay schrieb am Freitag, 17. März 2023 um 00:11:52 UTC+1: Dear all, I am trying to do cutoff convergence with the SCAN functional in a aqueous H2O-H2SO4 system. I need an energy convergence of 10**-6 Ha or lower. However, I find that even at a cutoff of 4000Ry (REL_CUTOFF:60), energy convergence is only 10**-4 Ha. The input script is as follows: &GLOBAL PROJECT Sulphate_amb_dens RUN_TYPE ENERGY_FORCE PRINT_LEVEL MEDIUM &END GLOBAL &FORCE_EVAL &DFT MULTIPLICITY 1 BASIS_SET_FILE_NAME ./BASIS_MOLOPT POTENTIAL_FILE_NAME ./SCAN_POTENTIALS &MGRID CUTOFF 3800 REL_CUTOFF 60 NGRIDS 4 &END MGRID &SCF SCF_GUESS ATOMIC MAX_SCF 3000 EPS_SCF 1.00000000E-007 &OT MINIMIZER DIIS PRECONDITIONER FULL_SINGLE_INVERSE &END OT &END SCF &XC &XC_FUNCTIONAL &LIBXC FUNCTIONAL MGGA_X_SCAN &END LIBXC &LIBXC FUNCTIONAL MGGA_C_SCAN &END LIBXC &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &TOPOLOGY &CENTER_COORDINATES TRUE &END CENTER_COORDINATES &END TOPOLOGY &CELL ABC 12.32 12.32 12.32 PERIODIC XYZ &END CELL &COORD @include ../coord_eql &END COORD &KIND H BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-SCAN-q1 &END &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-SCAN-q6 &END &KIND S BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-SCAN-q6 &END &END SUBSYS &END FORCE_EVAL I use the pseudopotentials provided by Dr. Joerg Hutter in his github. Am I missing something in the input script ? Is it possible to achieve such tight energy convergences using SCAN the functional? I thank you in advance for your help/suggestions. -- With Regards, Rajorshi Chattopadhyay, PhD Researcher in Mineralogy/Crystallography, Institut für Geologie und Mineralogie, Universität zu Köln, Germany -- 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 <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a><mailto:<a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a68b39f8-10cc-4a1f-a6a4-a3aa8c0893ffn%40googlegroups.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/a68b39f8-10cc-4a1f-a6a4-a3aa8c0893ffn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/a68b39f8-10cc-4a1f-a6a4-a3aa8c0893ffn%40googlegroups.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/a68b39f8-10cc-4a1f-a6a4-a3aa8c0893ffn%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. -- With Regards, Rajorshi Chattopadhyay, PhD Researcher in Mineralogy/Crystallography, Institut für Geologie und Mineralogie, Universität zu Köln, Germany -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACTJSRfhgJHLbZRTFmKnor5O58G%3DNriRQVaHm-2KK_xbuK-gEg%40mail.gmail.com" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CACTJSRfhgJHLbZRTFmKnor5O58G%3DNriRQVaHm-2KK_xbuK-gEg%40mail.gmail.com</a><<a href="https://groups.google.com/d/msgid/cp2k/CACTJSRfhgJHLbZRTFmKnor5O58G%3DNriRQVaHm-2KK_xbuK-gEg%40mail.gmail.com?utm_medium=email&utm_source=footer" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/CACTJSRfhgJHLbZRTFmKnor5O58G%3DNriRQVaHm-2KK_xbuK-gEg%40mail.gmail.com?utm_medium=email&utm_source=footer</a>>. -- 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 <a href="mailto:cp2k%2Bunsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ZR0P278MB075931AD020B7A19C3CA23E99FBD9%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM" rel="noreferrer" target="_blank">https://groups.google.com/d/msgid/cp2k/ZR0P278MB075931AD020B7A19C3CA23E99FBD9%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM</a>. </blockquote></div> <div> </div>-- <div dir="ltr" class="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>With Regards,</div><div>Rajorshi Chattopadhyay,</div><div>PhD Researcher in Mineralogy/Crystallography,</div><div>Institut für Geologie und Mineralogie,</div><div>Universität zu Köln, Germany </div><div style="font-size:small"> </div><div style="font-size:small"></div></div></div></div></div> -- 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 <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CACTJSRdT4AxFh0i68CiXMe%3DybEpCvDiDNdM-S%2BBruw_OHgVgwA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CACTJSRdT4AxFh0i68CiXMe%3DybEpCvDiDNdM-S%2BBruw_OHgVgwA%40mail.gmail.com</a>.