<br />Hi <div><br /></div><div>The output reports the total number of atomic orbitals, i.e., the size of the matrix that is diagonalised. If the calculation is dominated by the diagonalization step, this size has a strong impact on the timings.</div><div>And yes, as you can check from the BASIS_MOLOPT library, the short range basis set is less diffuse<span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;"> </span></div><div><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">C DZVP-MOLOPT-GTH DZVP-MOLOPT-GTH-q4</span></div><div><span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); font-family: Menlo; font-size: 11px;">1</span></div><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 2 0 2 7 2 2 1</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 6.132624767898 -0.105576563700 0.024850587600 0.035098108400 -0.056712999000 0.037469425800</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 2.625196064782 -0.174866621100 0.147440856000 0.114197930900 -0.076743951500 0.071047574800</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 1.045456957247 0.064464981400 -0.421418379200 0.215908137300 -0.528056757000 0.619330561200</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.478316330874 0.830447035300 0.823051336800 0.355929151000 0.394594045700 0.710730857000</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.178617414302 0.371911373800 0.184880712100 0.271541842000 0.721247475800 0.389148235000</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.075144725465 0.006174464000 -0.742086051600 0.056256557700 0.733902531700 0.346374124100</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.030286753006 0.008966477300 0.083382192000 0.004998059700 0.248172175500 -0.005142430900</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"><br /></span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"><br /></span></p><p style="caret-color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"><font color="#000000"> C DZ</font></span><span style="color: rgb(0, 0, 0); font-variant-ligatures: no-common-ligatures;">VP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q4</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 1</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 2 0 2 5 2 2 1</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 5.605330751705 0.111532881900 0.466507483200 -0.064868978500 -0.055475693400 0.029952774600</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 2.113016390533 0.153142194100 0.144113212800 -0.200470255700 -0.216165175200 0.070784458800</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.769911454810 -0.321396879400 0.029364880900 -0.413141730100 -0.436624272300 0.674601058600</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.348157086385 -0.610926421600 0.929470388400 -0.415337139200 0.784000698400 0.173652061800</span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"></span></p><p style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); margin: 0px; font-width: normal; font-size: 11px; line-height: normal; font-family: Menlo; font-size-adjust: none; font-kerning: auto; font-variant-alternates: normal; font-variant-ligatures: normal; font-variant-numeric: normal; font-variant-east-asian: normal; font-variant-position: normal; font-feature-settings: normal; font-optical-sizing: auto; font-variation-settings: normal;"><span style="font-variant-ligatures: no-common-ligatures;"> 0.128212254710 -0.133990862800 1.066914331200 -0.288527673600 0.987908135000 1.036317024700</span></p><div><br /></div><div>Regards</div><div>Marcella</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Saturday, May 16, 2026 at 5:01:11 PM UTC+2 Donovan K wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><p>Hi all,</p><p>I noticed that <span dir="ltr">DZVP-MOLOPT-GTH</span> is significantly slower than <span dir="ltr">DZVP-MOLOPT-SR-GTH</span> in my CP2K calculations, even though the setup is otherwise identical.</p><p><br></p><p>=========================================<br> CP2K| version string: CP2K version 2025.1<br> CP2K| source code revision number: git:9635df4<br> CP2K| cp2kflags: omp libint fftw3 libxc libgrpp pexsi elpa parallel scalapack c<br> CP2K| osma quip xsmm plumed2 spglib libdftd4 sirius libvori libbqb l<br> CP2K| libtorch libvdwxc hdf5 trexio<br> CP2K| is freely available from <a href="https://www.cp2k.org/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://www.cp2k.org/&source=gmail&ust=1779114068265000&usg=AOvVaw20ACPUTPy5tE6zHocypMAa">https://www.cp2k.org/</a><br> CP2K| Program compiled at Tue Jan 14 12:16:35 UTC 2025<br> CP2K| Program compiled on 7282285e16d1<br> CP2K| Program compiled for local<br> CP2K| Data directory path /opt/cp2k/data<br> CP2K| Input file name xtal-molopt-sr-9.inp</p><p>=========================================</p><p>The only difference is the presence of <span dir="ltr">SR</span>.</p><p>Example:</p><span dir="ltr"><span dir="ltr"> &KIND C
<br> ELEMENT C
<br> BASIS_SET DZVP-MOLOPT-GTH
<br> POTENTIAL GTH-PBE-q4
<br> &END KIND</span></span><p>vs</p> &KIND C<br> ELEMENT C<br> BASIS_SET DZVP-MOLOPT-SR-GTH<br> POTENTIAL GTH-PBE-q4<br> &END KIND<br><br>=================<br><p>&DFT<br> BASIS_SET_FILE_NAME BASIS_MOLOPT<br> POTENTIAL_FILE_NAME POTENTIAL</p><p> &QS<br> EPS_DEFAULT 1.0E-10<br> &END QS</p><p> &MGRID<br> CUTOFF 500 <br> REL_CUTOFF 50<br> &END MGRID</p><p> &XC<br> &XC_FUNCTIONAL PBE<br> &END XC_FUNCTIONAL</p><p>&END XC</p><p>&SCF<br> SCF_GUESS ATOMIC<br> EPS_SCF 1.0E-7<br> MAX_SCF 300<br>&END SCF</p><p>&END DFT</p><p>=================</p><p><br><br>Computing time:<br><br><b>1. DZVP-MOLOPT-GTH</b><br> Step Update method Time Convergence Total energy Change<br> 1 P_Mix/Diag. <b><font color="#ff0000">13.3 </font></b> 1.37995875 -343.8583303534 -3.44E+02<br><br><b>1. DZVP-MOLOPT-SR-GTH</b><br> Step Update method Time Convergence Total energy Change<br> 1 P_Mix/Diag. 0.40E+00 <b><font color="#ff0000"> 1.6</font></b> 0.97935146 -341.1328952493 -3.41E+02<br></p><p>Is this expected behavior?<br>Does <span dir="ltr">DZVP-MOLOPT-GTH</span> introduce substantially more diffuse functions or a larger overlap matrix compared to the <span dir="ltr">SR</span> version?</p><p>Thanks!<br><br><br></p></blockquote></div>
<p></p>
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