<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 class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-width: initial; border-style: none;">
 <tbody><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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?<o:p></o:p></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:1;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:2;mso-yfti-lastrow:yes;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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 class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-width: initial; border-style: none;">
 <tbody><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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?<o:p></o:p></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:1;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:2;mso-yfti-lastrow:yes;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></p>
  </td>
 </tr>
</tbody></table></div><div>^{<span style="font-size:11.0pt;line-height:107%;
font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin;mso-fareast-font-family:
Calibri;mso-fareast-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;
mso-bidi-font-family:"Times New Roman";mso-bidi-theme-font:minor-bidi;
mso-ansi-language:EN-US;mso-fareast-language:EN-US;mso-bidi-language:AR-SA">a</span>}<span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"> Requested wall time in submit script</span><br></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA">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 class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-width: initial; border-style: none;">
 <tbody><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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?<o:p></o:p></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:1;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></p>
  </td>
 </tr>
 <tr style="mso-yfti-irow:2;mso-yfti-lastrow:yes;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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></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<o:p></o:p></p>
  </td>
 </tr>
</tbody></table><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><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;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"><br></span></div><div><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
mso-ascii-theme-font:minor-latin;mso-fareast-font-family:Calibri;mso-fareast-theme-font:
minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:"Times New Roman";
mso-bidi-theme-font:minor-bidi;mso-ansi-language:EN-US;mso-fareast-language:
EN-US;mso-bidi-language:AR-SA"> </span></div><div><br></div><div><br></div></div>