<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 href="javascript:" target="_blank" gdf-obfuscated-mailto="Wx75MLifAAAJ" 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 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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