<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Torstein, <div class=""><br class=""></div><div class="">beside the advice by Fabian to reduce the numerical noise within the forces to improve </div><div class="">the convergence of the geometry optimization, set EXTRAPOLATION_ORDER to 3 for </div><div class="">consistency. Since the sign-method is an alternative to diagonalization, which is at variance </div><div class="">to OT that is a direct minimization method (inspite the fact that the minimization steps </div><div class="">are also called SCF iterations within CP2K!), the largest difference is due to the rather </div><div class="">simplistic mixing. You may try to use DIIS acceleration (LS_DIIS T together with appropriate </div><div class="">values for INI_DIIS & NMIXING) or BROYDEN_MIXING inside RHO_MIXING. </div><div class=""><div><br class=""></div><div>Cheers, </div><div>Thomas</div><div><br class=""><blockquote type="cite" class=""><div class="">Am 25.05.2020 um 13:45 schrieb Torstein Fjermestad <<a href="mailto:tfjer...@gmail.com" class="">tfjer...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear Thomas,<div class=""><br class=""></div><div class="">Thanks for your fast reply.</div><div class="">I did not restart the Hessian matrix in test 3.</div><div class="">The LS_SCF section with all default made explicit, you can see here:</div><div class="">The complete input file is attached.</div><div class="">Thanks</div><div class=""><br class=""></div><div class="">Regards,</div><div class="">Torstein</div><div class=""><br class=""></div><div class=""><div class=""> &LS_SCF</div><div class=""> LS_DIIS F</div><div class=""> INI_DIIS 2</div><div class=""> MAX_DIIS 4</div><div class=""> NMIXING 2</div><div class=""> EPS_DIIS 1.0000000000000001E-01</div><div class=""> MAX_SCF 20</div><div class=""> EPS_SCF 9.9999999999999995E-08</div><div class=""> MIXING_FRACTION 4.5000000000000001E-01</div><div class=""> EPS_FILTER 9.9999999999999995E-08</div><div class=""> EPS_LANCZOS 1.0000000000000000E-03</div><div class=""> MAX_ITER_LANCZOS 128</div><div class=""> MU -1.0000000000000001E-01</div><div class=""> FIXED_MU F</div><div class=""> EXTRAPOLATION_ORDER 4</div><div class=""> S_PRECONDITIONER ATOMIC</div><div class=""> PURIFICATION_METHOD SIGN_MATRIX</div><div class=""> DYNAMIC_THRESHOLD F</div><div class=""> NON_MONOTONIC T</div><div class=""> MATRIX_CLUSTER_TYPE ATOMIC</div><div class=""> SINGLE_PRECISION_MATRICES F</div><div class=""> RESTART_WRITE F</div><div class=""> RESTART_READ F</div><div class=""> S_INVERSION SIGN_SQRT</div><div class=""> SIGN_SQRT_ORDER 3</div><div class=""> REPORT_ALL_SPARSITIES T</div><div class=""> PERFORM_MU_SCAN F</div><div class=""> CHECK_S_INV F</div><div class=""> &END LS_SCF</div><div class=""><br class=""></div><br class="">mandag 25. mai 2020 12.58.48 UTC+2 skrev tkuehne følgende:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word;line-break:after-white-space" class="">Dear Torstein, <div class=""><br class=""></div><div class="">apparently you are not exploiting the WF guess in your LS_SCF run, as you have guessed. </div><div class="">Without an input I can only speculate, but by default EXTRAPOLATION_ORDER is 4 within </div><div class="">LS_SCF and 3 for all other methods. Regarding test 3, did you also restart the Hessian matrix? </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><div class=""><br class=""><blockquote type="cite" class=""><div class="">Am 25.05.2020 um 12:34 schrieb Torstein Fjermestad <<a target="_blank" gdf-obfuscated-mailto="Wx75MLifAAAJ" rel="nofollow" class="">tf...@gmail.com</a>>:</div><br class=""><div class=""><div dir="ltr" class="">Dear all, <div class=""><br class=""></div><div class="">First some background for my question:</div><div class="">I got computing hours on a cluster with GPUs. I did some tests with single point calculations, and I found that linear scaling SCF ran about 5 times faster than "normal" SCF for my system on that cluster. The total energy between SCF and LS_SCF differed only by about 0.04 kJ mol-1; and I therefore found the results encouraging. </div><div class=""><br class=""></div><div class="">I then went on to compare LS_SCF and "normal" SCF for geometry optimizations on a machine without GPUs. I did three tests:</div><div class="">Test 1: Single point calculation</div><div class="">Test 2: Geometry optimization starting from the geometry in Test 1</div><div class="">Test 3: Geometry optimization starting from the optimized geometry in Test 2</div><div class=""><br class=""></div><div class="">I used the following keywords in the LS_SCF section. </div><div class=""><br class=""></div><div class="">&LS_SCF</div><div class=""> EPS_FILTER 1.0E-7</div><div class=""> EPS_SCF 1.0E-7</div><div class="">&END</div><div class=""><br class=""></div><div class="">At the beginning of the attached output files the complete input is echoed. </div><div class=""><br class=""></div><div class="">I now describe the results of the tests.</div><div class=""><br class=""></div><div class="">Test 1: Single point calculation. The total energy differs by 0.05 kJ mol-1</div><div class=""><br class=""></div><div class=""><table border="1" cellspacing="0" cellpadding="0" style="border-collapse:collapse;border-width:initial;border-style:none" class=""> <tbody class=""><tr style="height:15.0pt" class=""> <td width="65" nowrap="" valign="top" style="width:48.8pt;border-width:1pt;border-style:solid;border-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">entry</p> </td> <td width="118" valign="top" style="width:88.8pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Total energy/ Ha</p> </td> <td width="100" nowrap="" valign="top" style="width:74.8pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">wall time / s</p> </td> <td width="86" nowrap="" valign="top" style="width:64.3pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">LS_SCF?</p> </td> </tr> <tr style="height:15.0pt" class=""> <td width="65" nowrap="" valign="top" style="width:48.8pt;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left:1pt solid windowtext;border-top-width:initial;border-top-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">1</p> </td> <td width="118" nowrap="" valign="top" style="width:88.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.00767</p> </td> <td width="100" nowrap="" valign="top" style="width:74.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">309</p> </td> <td width="86" nowrap="" valign="top" style="width:64.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">yes</p> </td> </tr> <tr style="height:15.0pt" class=""> <td width="65" nowrap="" valign="top" style="width:48.8pt;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left:1pt solid windowtext;border-top-width:initial;border-top-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">2</p> </td> <td width="118" nowrap="" valign="top" style="width:88.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.00768</p> </td> <td width="100" nowrap="" valign="top" style="width:74.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">380</p> </td> <td width="86" nowrap="" valign="top" style="width:64.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">no</p> </td> </tr> </tbody></table></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Test 2: Geometry optimization starting from the geometry in Test 1. SCF_GUESS ATOMIC is used </div><div class=""><br class=""></div><div class=""><table border="1" cellspacing="0" cellpadding="0" style="border-collapse:collapse;border-width:initial;border-style:none" class=""> <tbody class=""><tr style="height:30.0pt" class=""> <td width="63" nowrap="" valign="top" style="width:47.3pt;border-width:1pt;border-style:solid;border-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">entry</p> </td> <td width="107" valign="top" style="width:80.05pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Total energy, first geom / Ha</p> </td> <td width="106" valign="top" style="width:79.3pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">max. grad of first step</p> </td> <td width="85" nowrap="" valign="top" style="width:63.8pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"># geometry steps</p> </td> <td width="178" valign="top" style="width:133.3pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Total energy, optim geom / Ha</p> </td> <td width="95" nowrap="" valign="top" style="width:70.9pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">wall time, s</p> </td> <td width="94" valign="top" style="width:70.85pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">wall time / geom. step, s</p> </td> <td width="66" nowrap="" valign="top" style="width:49.6pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">LS_SCF?</p> </td> </tr> <tr style="height:15.0pt" class=""> <td width="63" nowrap="" valign="top" style="width:47.3pt;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left:1pt solid windowtext;border-top-width:initial;border-top-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">1</p> </td> <td width="107" nowrap="" valign="top" style="width:80.05pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.00767</p> </td> <td width="106" nowrap="" valign="top" style="width:79.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">0.03493</p> </td> <td width="85" nowrap="" valign="top" style="width:63.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">54</p> </td> <td width="178" nowrap="" valign="top" style="width:133.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Did not converge within the requested wall time</p> </td> <td width="95" nowrap="" valign="top" style="width:70.9pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">7260<sup class=""> a</sup></p> </td> <td width="94" nowrap="" valign="top" style="width:70.85pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">134</p> </td> <td width="66" nowrap="" valign="top" style="width:49.6pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">yes</p> </td> </tr> <tr style="height:15.0pt" class=""> <td width="63" nowrap="" valign="top" style="width:47.3pt;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left:1pt solid windowtext;border-top-width:initial;border-top-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">2</p> </td> <td width="107" nowrap="" valign="top" style="width:80.05pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.00769</p> </td> <td width="106" nowrap="" valign="top" style="width:79.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">0.03613</p> </td> <td width="85" nowrap="" valign="top" style="width:63.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">123</p> </td> <td width="178" nowrap="" valign="top" style="width:133.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.11153</p> </td> <td width="95" nowrap="" valign="top" style="width:70.9pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">4386</p> </td> <td width="94" nowrap="" valign="top" style="width:70.85pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">36</p> </td> <td width="66" nowrap="" valign="top" style="width:49.6pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">no</p> </td> </tr> </tbody></table></div><div class=""><sup class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class="">a</span></sup><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""> Requested wall time in submit script</span><br class=""></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><br class=""></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class="">In Test 2, the wall time per geometry step is much longer when LS_SCF is used than when "normal" SCF is used. This is in spite of Test 1 showing that LS_SCF is notably faster for a single point calculation. </span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class="">Am I doing something wrong here?<br class="">Is the start guess of the wavefunction at each geometry step perhaps not adequate in the case of LS_SCF?</span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class="">How should I change the LS_SCF parameters in order to improve the calculation?</span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><br class=""></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class="">Test 3: Re-optimization of the optimized structure in Test 2 (entry 2). </span>SCF_GUESS ATOMIC is used </div><div class=""><span style="font-family:Calibri,sans-serif;font-size:11pt" class=""> </span></div><table border="1" cellspacing="0" cellpadding="0" style="border-collapse:collapse;border-width:initial;border-style:none" class=""> <tbody class=""><tr style="height:30.0pt" class=""> <td width="63" nowrap="" valign="top" style="width:47.3pt;border-width:1pt;border-style:solid;border-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">entry</p> </td> <td width="107" valign="top" style="width:80.05pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Total energy, first geom / Ha</p> </td> <td width="106" valign="top" style="width:79.2pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">max.grad of first step</p> </td> <td width="85" nowrap="" valign="top" style="width:63.8pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal"># geometry steps</p> </td> <td width="168" valign="top" style="width:126.3pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Total energy, optim geom / Ha</p> </td> <td width="104" nowrap="" valign="top" style="width:78pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">wall time</p> </td> <td width="94" valign="top" style="width:70.85pt;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">wall time / geom step</p> </td> <td width="76" nowrap="" valign="top" style="width:2cm;border-top:1pt solid windowtext;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left-width:initial;border-left-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">LS_SCF?</p> </td> </tr> <tr style="height:15.0pt" class=""> <td width="63" nowrap="" valign="top" style="width:47.3pt;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left:1pt solid windowtext;border-top-width:initial;border-top-style:none;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">1</p> </td> <td width="107" nowrap="" valign="top" style="width:80.05pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.11150</p> </td> <td width="106" nowrap="" valign="top" style="width:79.2pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">0.00016</p> </td> <td width="85" nowrap="" valign="top" style="width:63.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">1</p> </td> <td width="168" nowrap="" valign="top" style="width:126.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.11153</p> </td> <td width="104" nowrap="" valign="top" style="width:78pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">396</p> </td> <td width="94" nowrap="" valign="top" style="width:70.85pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">396</p> </td> <td width="76" nowrap="" valign="top" style="width:2cm;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:15pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">no</p> </td> </tr> <tr style="height:30.0pt" class=""> <td width="63" nowrap="" valign="top" style="width:47.3pt;border-right:1pt solid windowtext;border-bottom:1pt solid windowtext;border-left:1pt solid windowtext;border-top-width:initial;border-top-style:none;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">2</p> </td> <td width="107" nowrap="" valign="top" style="width:80.05pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">-3499.11147</p> </td> <td width="106" nowrap="" valign="top" style="width:79.2pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">0.00183</p> </td> <td width="85" nowrap="" valign="top" style="width:63.8pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">19</p> </td> <td width="168" valign="top" style="width:126.3pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">Did not converge within the requested wall time</p> </td> <td width="104" nowrap="" valign="top" style="width:78pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">7260<sup class="">a</sup></p> </td> <td width="94" nowrap="" valign="top" style="width:70.85pt;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">382</p> </td> <td width="76" nowrap="" valign="top" style="width:2cm;border-top-width:initial;border-style:none solid solid none;border-left-width:initial;border-bottom-width:1pt;border-bottom-color:windowtext;border-right-width:1pt;border-right-color:windowtext;padding:0cm 5.4pt;height:30pt" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">yes</p> </td> </tr> </tbody></table><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><sup style="font-family:Arial,Helvetica,sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px;font-family:Calibri,sans-serif" class="">a</span></sup><span style="font-size:11pt;line-height:15.6933px" class=""> Requested wall time in submit script</span><br class=""></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">Not unexpectedly, in Test 3, the geometry optimization with "normal" SCF converges after 1 geometry step. </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">However, the geometry optimization with LS_SCF did not converge within two hours and took only 19 geometry steps.</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">I see that the max. gradient of the first geometry step is much higher in the case of LS_SCF than in the case of "normal" SCF. </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">Are there some LS_SCF parameters I should adjust to check if the gradient has converged?</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">I would really appreciate help in this matter, because in the current situation, I am not able to use LS_SCF for geometry optimizations. </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">Thanks and regards,</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class="">Torstein Fjermestad</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><span style="font-size:11pt;line-height:15.6933px" class=""> </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""><br class=""></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif" class=""> </span></div><div class=""><br class=""></div><div class=""><br class=""></div></div><div class=""><br class=""></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a target="_blank" gdf-obfuscated-mailto="Wx75MLifAAAJ" rel="nofollow" class="">cp...@googlegroups.<wbr class="">com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/432b51c8-1d61-491e-a235-cb81b77bd3a7%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" 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white-space: normal; word-spacing: 0px;" class="">==============================</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Thomas D. Kühne</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Dynamics of Condensed Matter</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Chair of Theoretical Chemistry</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">University of Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Warburger Str. 100</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">D-33098 Paderborn</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">Germany</div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class=""><a target="_blank" gdf-obfuscated-mailto="Wx75MLifAAAJ" rel="nofollow" class="">td...@mail.upb.de</a></div><div style="font-family: Helvetica; font-size: 12px; font-style: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px;" class="">+49/(0)5251/60-5726</div></div></div></div> </div> <br class=""></div></blockquote></div></div><div class=""><br class="webkit-block-placeholder"></div> -- <br class=""> You received this message because you are subscribed to the Google Groups "cp2k" group.<br class=""> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp...@googlegroups.com" class="">cp...@googlegroups.com</a>.<br class=""> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b88518c9-cfe4-4e9e-a465-c97ecb552942%40googlegroups.com?utm_medium=email&utm_source=footer" class="">https://groups.google.com/d/msgid/cp2k/b88518c9-cfe4-4e9e-a465-c97ecb552942%40googlegroups.com</a>.<br class=""> <span id="cid:1cd2b4e3-d008-498d-b057-18b14007b8b1"><input-explicit.inp></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class=""> <div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. 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