<div dir="ltr">Dear Fabian and Thomas,<div><br></div><div>Thanks a lot for your useful feedback.</div><div>I thought I should give you an update to clarify a confusion I might have caused.</div><div><br></div><div>When I said "normal" SCF, I meant orbital transformation (OT). Sorry for the sloppy terminology.<br><br>I completely confused myself (and probably also you) when I reported the wall time for a single point / geometry step.</div><div>When I look at the wall time per SCF iteration, the OT method is significantly faster than LS_SCF both for the CPU and GPU machine, see table below. </div><div>I think the wall time per SCF iteration is a more relevant quantity to look at because for the OT method, the number of SCF iterations is reduced significantly when the start guess can be read from the previous geometry of a geometry optimization.</div><div><br></div><div><table class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" width="994" style="width: 745.4pt; border-collapse: collapse; border-width: initial; border-style: none;">
 <tbody><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;height:45.0pt">
  <td width="47" nowrap valign="top" style="width: 35.45pt; border-width: 1pt; border-style: solid; border-color: windowtext; padding: 0cm 5.4pt; height: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">Entry</span></p>
  </td>
  <td width="95" 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">Total energy/ Ha<o:p></o:p></span></p>
  </td>
  <td width="101" nowrap valign="top" style="width: 75.4pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">machine<o:p></o:p></span></p>
  </td>
  <td width="47" nowrap valign="top" style="width: 35.5pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">nodes<o:p></o:p></span></p>
  </td>
  <td width="46" valign="top" style="width: 34.4pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">tasks-per-node<o:p></o:p></span></p>
  </td>
  <td width="65" nowrap valign="top" style="width: 48.8pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">tasks-per-socket<o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.7pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">cpus-per-task<o:p></o:p></span></p>
  </td>
  <td width="44" valign="top" style="width: 33pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">gpus-per-node<o:p></o:p></span></p>
  </td>
  <td width="56" nowrap valign="top" style="width: 41.85pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">threads<o:p></o:p></span></p>
  </td>
  <td width="45" valign="top" style="width: 33.6pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">wall time<o:p></o:p></span></p>
  </td>
  <td width="50" nowrap valign="top" style="width: 37.45pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt"># SCF steps<o:p></o:p></span></p>
  </td>
  <td width="76" 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; background: yellow; padding: 0cm 5.4pt; height: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt;color:black;mso-color-alt:windowtext">wall
  time/<br>
  SCF step</span><span lang="IT" style="font-size:10.0pt"><o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.55pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">Method<o:p></o:p></span></p>
  </td>
  <td width="77" valign="top" style="width: 57.65pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">purification method<o:p></o:p></span></p>
  </td>
  <td width="60" nowrap valign="top" style="width: 44.95pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">EPS_SCF<o:p></o:p></span></p>
  </td>
  <td width="73" valign="top" style="width: 54.5pt; 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: 45pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">dynamic threshold<o:p></o:p></span></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:1;height:15.0pt">
  <td width="47" nowrap valign="top" style="width: 35.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">1<o:p></o:p></span></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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-3499.007666<o:p></o:p></span></p>
  </td>
  <td width="101" valign="top" style="width: 75.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">cpu - MPI <o:p></o:p></span></p>
  </td>
  <td width="47" nowrap valign="top" style="width: 35.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">3<o:p></o:p></span></p>
  </td>
  <td width="46" nowrap valign="top" style="width: 34.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">36<o:p></o:p></span></p>
  </td>
  <td width="65" nowrap valign="top" style="width: 48.8pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.7pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="44" nowrap valign="top" style="width: 33pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="56" nowrap valign="top" style="width: 41.85pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="45" nowrap valign="top" style="width: 33.6pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">309.3<o:p></o:p></span></p>
  </td>
  <td width="50" nowrap valign="top" style="width: 37.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">8<o:p></o:p></span></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; background: yellow; padding: 0cm 5.4pt; height: 15pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt;color:black;mso-color-alt:windowtext">38.7</span><span lang="IT" style="font-size:10.0pt"><o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.55pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">LS_SCF<o:p></o:p></span></p>
  </td>
  <td width="77" nowrap valign="top" style="width: 57.65pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">sign<o:p></o:p></span></p>
  </td>
  <td width="60" nowrap valign="top" style="width: 44.95pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">1.0E-07<o:p></o:p></span></p>
  </td>
  <td width="73" nowrap valign="top" style="width: 54.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">FALSE<o:p></o:p></span></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:2;height:15.0pt">
  <td width="47" nowrap valign="top" style="width: 35.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">2<o:p></o:p></span></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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-3499.00768<o:p></o:p></span></p>
  </td>
  <td width="101" valign="top" style="width: 75.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">cpu - MPI <o:p></o:p></span></p>
  </td>
  <td width="47" nowrap valign="top" style="width: 35.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">3<o:p></o:p></span></p>
  </td>
  <td width="46" nowrap valign="top" style="width: 34.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">36<o:p></o:p></span></p>
  </td>
  <td width="65" nowrap valign="top" style="width: 48.8pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.7pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="44" nowrap valign="top" style="width: 33pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="56" nowrap valign="top" style="width: 41.85pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="45" nowrap valign="top" style="width: 33.6pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">380.0<o:p></o:p></span></p>
  </td>
  <td width="50" nowrap valign="top" style="width: 37.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">86<o:p></o:p></span></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; background: yellow; padding: 0cm 5.4pt; height: 15pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt;color:black;mso-color-alt:windowtext">4.4</span><span lang="IT" style="font-size:10.0pt"><o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.55pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">OT<o:p></o:p></span></p>
  </td>
  <td width="77" nowrap valign="top" style="width: 57.65pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="60" nowrap valign="top" style="width: 44.95pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">1.0E-06<o:p></o:p></span></p>
  </td>
  <td width="73" nowrap valign="top" style="width: 54.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:3;height:15.0pt">
  <td width="47" nowrap valign="top" style="width: 35.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">3<o:p></o:p></span></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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-3499.00769<o:p></o:p></span></p>
  </td>
  <td width="101" nowrap valign="top" style="width: 75.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">gpu -MPI/OMP<o:p></o:p></span></p>
  </td>
  <td width="47" nowrap valign="top" style="width: 35.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></p>
  </td>
  <td width="46" nowrap valign="top" style="width: 34.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></p>
  </td>
  <td width="65" nowrap valign="top" style="width: 48.8pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">2<o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.7pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">32<o:p></o:p></span></p>
  </td>
  <td width="44" nowrap valign="top" style="width: 33pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></p>
  </td>
  <td width="56" nowrap valign="top" style="width: 41.85pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">16<o:p></o:p></span></p>
  </td>
  <td width="45" nowrap valign="top" style="width: 33.6pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">67.5<o:p></o:p></span></p>
  </td>
  <td width="50" nowrap valign="top" style="width: 37.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">11<o:p></o:p></span></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; background: yellow; padding: 0cm 5.4pt; height: 15pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt;color:black;mso-color-alt:windowtext">6.1</span><span lang="IT" style="font-size:10.0pt"><o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.55pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">LS_SCF<o:p></o:p></span></p>
  </td>
  <td width="77" nowrap valign="top" style="width: 57.65pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">trs4<o:p></o:p></span></p>
  </td>
  <td width="60" nowrap valign="top" style="width: 44.95pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">1.0E-06<o:p></o:p></span></p>
  </td>
  <td width="73" nowrap valign="top" style="width: 54.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">TRUE<o:p></o:p></span></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:4;mso-yfti-lastrow:yes;height:15.0pt">
  <td width="47" nowrap valign="top" style="width: 35.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-3499.00768<o:p></o:p></span></p>
  </td>
  <td width="101" nowrap valign="top" style="width: 75.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">gpu -MPI/OMP<o:p></o:p></span></p>
  </td>
  <td width="47" nowrap valign="top" style="width: 35.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></p>
  </td>
  <td width="46" nowrap valign="top" style="width: 34.4pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></p>
  </td>
  <td width="65" nowrap valign="top" style="width: 48.8pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">2<o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.7pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">32<o:p></o:p></span></p>
  </td>
  <td width="44" nowrap valign="top" style="width: 33pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">4<o:p></o:p></span></p>
  </td>
  <td width="56" nowrap valign="top" style="width: 41.85pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">16<o:p></o:p></span></p>
  </td>
  <td width="45" nowrap valign="top" style="width: 33.6pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">361.7<o:p></o:p></span></p>
  </td>
  <td width="50" nowrap valign="top" style="width: 37.45pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">86<o:p></o:p></span></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; background: yellow; padding: 0cm 5.4pt; height: 15pt;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt;color:black;mso-color-alt:windowtext">4.2</span><span lang="IT" style="font-size:10.0pt"><o:p></o:p></span></p>
  </td>
  <td width="57" nowrap valign="top" style="width: 42.55pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">OT<o:p></o:p></span></p>
  </td>
  <td width="77" nowrap valign="top" style="width: 57.65pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
  <td width="60" nowrap valign="top" style="width: 44.95pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">1.0E-06<o:p></o:p></span></p>
  </td>
  <td width="73" nowrap valign="top" style="width: 54.5pt; 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;">
  <p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
  normal"><span lang="IT" style="font-size:10.0pt">-<o:p></o:p></span></p>
  </td>
 </tr>
</tbody></table></div><div><br></div><div>Entry 1 and 2 are the same calculations as shown in Test 1 at the start of this thread. </div><div><br></div><div>Best regards,</div><div>Torstein</div><div><br><br>mandag 25. mai 2020 21.59.49 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">Dear Torstein, <div><br></div><div>beside the advice by Fabian to reduce the numerical noise within the forces to improve </div><div>the convergence of the geometry optimization, set EXTRAPOLATION_ORDER to 3 for </div><div>consistency. Since the sign-method is an alternative to diagonalization, which is at variance </div><div>to OT that is a direct minimization method (inspite the fact that the minimization steps </div><div>are also called SCF iterations within CP2K!), the largest difference is due to the rather </div><div>simplistic mixing. You may try to use DIIS acceleration (LS_DIIS T together with appropriate </div><div>values for INI_DIIS & NMIXING) or BROYDEN_MIXING inside RHO_MIXING. </div><div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><blockquote type="cite"><div>Am 25.05.2020 um 13:45 schrieb Torstein Fjermestad <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="G2K9Mj69AAAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">tf...@gmail.com</a>>:</div><br><div><div dir="ltr">Dear Thomas,<div><br></div><div>Thanks for your fast reply.</div><div>I did not restart the Hessian matrix in test 3.</div><div>The LS_SCF section with all default made explicit, you can see here:</div><div>The complete input file is attached.</div><div>Thanks</div><div><br></div><div>Regards,</div><div>Torstein</div><div><br></div><div><div>     &LS_SCF</div><div>       LS_DIIS  F</div><div>       INI_DIIS  2</div><div>       MAX_DIIS  4</div><div>       NMIXING  2</div><div>       EPS_DIIS     1.0000000000000001E-01</div><div>       MAX_SCF  20</div><div>       EPS_SCF     9.9999999999999995E-08</div><div>       MIXING_FRACTION     4.5000000000000001E-01</div><div>       EPS_FILTER     9.9999999999999995E-08</div><div>       EPS_LANCZOS     1.0000000000000000E-03</div><div>       MAX_ITER_LANCZOS  128</div><div>       MU    -1.0000000000000001E-01</div><div>       FIXED_MU  F</div><div>       EXTRAPOLATION_ORDER  4</div><div>       S_PRECONDITIONER  ATOMIC</div><div>       PURIFICATION_METHOD  SIGN_MATRIX</div><div>       DYNAMIC_THRESHOLD  F</div><div>       NON_MONOTONIC  T</div><div>       MATRIX_CLUSTER_TYPE  ATOMIC</div><div>       SINGLE_PRECISION_MATRICES  F</div><div>       RESTART_WRITE  F</div><div>       RESTART_READ  F</div><div>       S_INVERSION  SIGN_SQRT</div><div>       SIGN_SQRT_ORDER  3</div><div>       REPORT_ALL_SPARSITIES  T</div><div>       PERFORM_MU_SCAN  F</div><div>       CHECK_S_INV  F</div><div>     &END LS_SCF</div><div><br></div><br>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">Dear Torstein, <div><br></div><div>apparently you are not exploiting the WF guess in your LS_SCF run, as you have guessed. </div><div>Without an input I can only speculate, but by default EXTRAPOLATION_ORDER is 4 within </div><div>LS_SCF and 3 for all other methods. Regarding test 3, did you also restart the Hessian matrix? </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><div><br><blockquote type="cite"><div>Am 25.05.2020 um 12:34 schrieb Torstein Fjermestad <<a rel="nofollow">tf...@gmail.com</a>>:</div><br><div><div dir="ltr">Dear all, <div><br></div><div>First some background for my question:</div><div>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><br></div><div>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>Test 1: Single point calculation</div><div>Test 2: Geometry optimization starting from the geometry in Test 1</div><div>Test 3: Geometry optimization starting from the optimized geometry in Test 2</div><div><br></div><div>I used the following keywords in the LS_SCF section. </div><div><br></div><div>&LS_SCF</div><div>  EPS_FILTER 1.0E-7</div><div>  EPS_SCF    1.0E-7</div><div>&END</div><div><br></div><div>At the beginning of the attached output files the complete input is echoed. </div><div><br></div><div>I now describe the results of the tests.</div><div><br></div><div>Test 1: Single point calculation. The total energy differs by 0.05 kJ mol-1</div><div><br></div><div><table border="1" cellspacing="0" cellpadding="0" style="border-collapse:collapse;border-width:initial;border-style:none">
 <tbody><tr style="height:15.0pt">
  <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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">LS_SCF?</p>
  </td>
 </tr>
 <tr style="height:15.0pt">
  <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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">yes</p>
  </td>
 </tr>
 <tr style="height:15.0pt">
  <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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">no</p>
  </td>
 </tr>
</tbody></table></div><div><br></div><div><br></div><div>Test 2: Geometry optimization starting from the geometry in Test 1. SCF_GUESS ATOMIC is used </div><div><br></div><div><table border="1" cellspacing="0" cellpadding="0" style="border-collapse:collapse;border-width:initial;border-style:none">
 <tbody><tr style="height:30.0pt">
  <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"><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"><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"><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"><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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">LS_SCF?</p>
  </td>
 </tr>
 <tr style="height:15.0pt">
  <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"><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"><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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">7260^a</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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">yes</p>
  </td>
 </tr>
 <tr style="height:15.0pt">
  <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"><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"><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"><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"><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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">no</p>
  </td>
 </tr>
</tbody></table></div><div>^{<span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif">a</span>}<span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"> Requested wall time in submit script</span><br></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif">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><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif">Am I doing something wrong here?<br>Is the start guess of the wavefunction at each geometry step perhaps not adequate in the case of LS_SCF?</span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif">How should I change the LS_SCF parameters in order to improve the calculation?</span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif">Test 3: Re-optimization of the optimized structure in Test 2 (entry 2). </span>SCF_GUESS ATOMIC is used </div><div><span style="font-family:Calibri,sans-serif;font-size:11pt"> </span></div><table border="1" cellspacing="0" cellpadding="0" style="border-collapse:collapse;border-width:initial;border-style:none">
 <tbody><tr style="height:30.0pt">
  <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"><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"><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"><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"><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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">LS_SCF?</p>
  </td>
 </tr>
 <tr style="height:15.0pt">
  <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"><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"><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"><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"><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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">no</p>
  </td>
 </tr>
 <tr style="height:30.0pt">
  <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"><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"><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"><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"><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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">7260^a</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"><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"><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:normal">yes</p>
  </td>
 </tr>
</tbody></table><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><sup style="font-family:Arial,Helvetica,sans-serif"><span style="font-size:11pt;line-height:15.6933px;font-family:Calibri,sans-serif">a</span></sup><span style="font-size:11pt;line-height:15.6933px"> Requested wall time in submit script</span><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px"><br></span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">Not unexpectedly, in Test 3,  the geometry optimization with "normal" SCF converges after 1 geometry step. </span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">However, the geometry optimization with LS_SCF did not converge within two hours and took only 19 geometry steps.</span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">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><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">Are there some LS_SCF parameters I should adjust to check if the gradient has converged?</span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px"><br></span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">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><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px"><br></span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">Thanks and regards,</span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">Torstein Fjermestad</span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px"><br></span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><span style="font-size:11pt;line-height:15.6933px">  </span></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif"> </span></div><div><br></div><div><br></div></div><div><br></div>

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<div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><div style="letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;word-wrap:break-word"><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">==============================</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">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">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">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">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">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">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">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"><a rel="nofollow">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">+49/(0)5251/60-5726</div></div></div></div>
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