<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                            https://www.cp2k.org/<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>

<p></p>

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