<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Torstein, <div class=""><br class=""></div><div class="">apparently you are not exploiting the WF guess in your LS_SCF run, as you have guessed. </div><div class="">Without an input I can only speculate, but by default EXTRAPOLATION_ORDER is 4 within </div><div class="">LS_SCF and 3 for all other methods. Regarding test 3, did you also restart the Hessian matrix? </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 25.05.2020 um 12:34 schrieb Torstein Fjermestad <<a href="mailto:tfjer...@gmail.com" class="">tfjer...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Dear all, <div class=""><br class=""></div><div class="">First some background for my question:</div><div class="">I got computing hours on a cluster with GPUs. I did some tests with single point calculations, and I found that linear scaling SCF ran about 5 times faster than "normal" SCF for my system on that cluster. The total energy between SCF and LS_SCF differed only by about 0.04 kJ mol-1; and I therefore found the results encouraging. </div><div class=""><br class=""></div><div class="">I then went on to compare LS_SCF and "normal" SCF for geometry optimizations on a machine without GPUs. I did three tests:</div><div class="">Test 1: Single point calculation</div><div class="">Test 2: Geometry optimization starting from the geometry in Test 1</div><div class="">Test 3: Geometry optimization starting from the optimized geometry in Test 2</div><div class=""><br class=""></div><div class="">I used the following keywords in the LS_SCF section. </div><div class=""><br class=""></div><div class="">&LS_SCF</div><div class=""> EPS_FILTER 1.0E-7</div><div class=""> EPS_SCF 1.0E-7</div><div class="">&END</div><div class=""><br class=""></div><div class="">At the beginning of the attached output files the complete input is echoed. </div><div class=""><br class=""></div><div class="">I now describe the results of the tests.</div><div class=""><br class=""></div><div class="">Test 1: Single point calculation. The total energy differs by 0.05 kJ mol-1</div><div class=""><br class=""></div><div class=""><table class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-width: initial; border-style: none;">
<tbody class=""><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;height:15.0pt" class="">
<td width="65" nowrap="" valign="top" style="width: 48.8pt; border-width: 1pt; border-style: solid; border-color: windowtext; padding: 0cm 5.4pt; height: 15pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">entry<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Total energy/ Ha<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">wall time / s<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">LS_SCF?<o:p class=""></o:p></p>
</td>
</tr>
<tr style="mso-yfti-irow:1;height:15.0pt" class="">
<td width="65" nowrap="" valign="top" style="width: 48.8pt; border-right: 1pt solid windowtext; border-bottom: 1pt solid windowtext; border-left: 1pt solid windowtext; border-top-width: initial; border-top-style: none; padding: 0cm 5.4pt; height: 15pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">1<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.00767<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">309<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">yes<o:p class=""></o:p></p>
</td>
</tr>
<tr style="mso-yfti-irow:2;mso-yfti-lastrow:yes;height:15.0pt" class="">
<td width="65" nowrap="" valign="top" style="width: 48.8pt; border-right: 1pt solid windowtext; border-bottom: 1pt solid windowtext; border-left: 1pt solid windowtext; border-top-width: initial; border-top-style: none; padding: 0cm 5.4pt; height: 15pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">2<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.00768<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">380<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">no<o:p class=""></o:p></p>
</td>
</tr>
</tbody></table></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Test 2: Geometry optimization starting from the geometry in Test 1. SCF_GUESS ATOMIC is used </div><div class=""><br class=""></div><div class=""><table class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-width: initial; border-style: none;">
<tbody class=""><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;height:30.0pt" class="">
<td width="63" nowrap="" valign="top" style="width: 47.3pt; border-width: 1pt; border-style: solid; border-color: windowtext; padding: 0cm 5.4pt; height: 30pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">entry<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Total energy, first geom / Ha<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">max. grad of first step<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"># geometry steps<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Total energy, optim geom / Ha<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">wall time, s<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">wall time / geom. step, s<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">LS_SCF?<o:p class=""></o:p></p>
</td>
</tr>
<tr style="mso-yfti-irow:1;height:15.0pt" class="">
<td width="63" nowrap="" valign="top" style="width: 47.3pt; border-right: 1pt solid windowtext; border-bottom: 1pt solid windowtext; border-left: 1pt solid windowtext; border-top-width: initial; border-top-style: none; padding: 0cm 5.4pt; height: 15pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">1<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.00767<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">0.03493<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">54<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Did not converge within the
requested wall time<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">7260<sup class=""> a</sup><o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">134<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">yes<o:p class=""></o:p></p>
</td>
</tr>
<tr style="mso-yfti-irow:2;mso-yfti-lastrow:yes;height:15.0pt" class="">
<td width="63" nowrap="" valign="top" style="width: 47.3pt; border-right: 1pt solid windowtext; border-bottom: 1pt solid windowtext; border-left: 1pt solid windowtext; border-top-width: initial; border-top-style: none; padding: 0cm 5.4pt; height: 15pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">2<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.00769<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">0.03613<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">123<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.11153<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">4386<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">36<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">no<o:p class=""></o:p></p>
</td>
</tr>
</tbody></table></div><div class=""><sup class=""><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" class="">a</span></sup><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" class=""> Requested wall time in submit script</span><br class=""></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><br class=""></span></div><div class=""><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" class="">In Test 2, the wall time per geometry step is much longer when LS_SCF is used than when "normal" SCF is used. This is in spite of Test 1 showing that LS_SCF is notably faster for a single point calculation. </span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class="">Am I doing something wrong here?<br class="">Is the start guess of the wavefunction at each geometry step perhaps not adequate in the case of LS_SCF?</span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class="">How should I change the LS_SCF parameters in order to improve the calculation?</span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><br class=""></span></div><div class=""><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" class="">Test 3: Re-optimization of the optimized structure in Test 2 (entry 2). </span>SCF_GUESS ATOMIC is used </div><div class=""><span style="font-family: Calibri, sans-serif; font-size: 11pt;" class=""> </span></div><table class="MsoTableGrid" border="1" cellspacing="0" cellpadding="0" style="border-collapse: collapse; border-width: initial; border-style: none;">
<tbody class=""><tr style="mso-yfti-irow:0;mso-yfti-firstrow:yes;height:30.0pt" class="">
<td width="63" nowrap="" valign="top" style="width: 47.3pt; border-width: 1pt; border-style: solid; border-color: windowtext; padding: 0cm 5.4pt; height: 30pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">entry<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Total energy, first geom / Ha<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">max.grad of first step<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal"># geometry steps<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Total energy, optim geom / Ha<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">wall time<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">wall time / geom step<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">LS_SCF?<o:p class=""></o:p></p>
</td>
</tr>
<tr style="mso-yfti-irow:1;height:15.0pt" class="">
<td width="63" nowrap="" valign="top" style="width: 47.3pt; border-right: 1pt solid windowtext; border-bottom: 1pt solid windowtext; border-left: 1pt solid windowtext; border-top-width: initial; border-top-style: none; padding: 0cm 5.4pt; height: 15pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">1<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.11150<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">0.00016<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">1<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.11153<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">396<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">396<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">no<o:p class=""></o:p></p>
</td>
</tr>
<tr style="mso-yfti-irow:2;mso-yfti-lastrow:yes;height:30.0pt" class="">
<td width="63" nowrap="" valign="top" style="width: 47.3pt; border-right: 1pt solid windowtext; border-bottom: 1pt solid windowtext; border-left: 1pt solid windowtext; border-top-width: initial; border-top-style: none; padding: 0cm 5.4pt; height: 30pt;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">2<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">-3499.11147<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">0.00183<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">19<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">Did not converge within the requested
wall time<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">7260<sup class="">a</sup><o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">382<o:p class=""></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;" class=""><p class="MsoNormal" style="margin-bottom:0cm;margin-bottom:.0001pt;line-height:
normal">yes<o:p class=""></o:p></p>
</td>
</tr>
</tbody></table><div class=""><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" class=""><sup style="font-family: Arial, Helvetica, sans-serif;" class=""><span style="font-size: 11pt; line-height: 15.6933px; font-family: Calibri, sans-serif;" class="">a</span></sup><span style="font-size: 11pt; line-height: 15.6933px;" class=""> Requested wall time in submit script</span><br class=""></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">Not unexpectedly, in Test 3, the geometry optimization with "normal" SCF converges after 1 geometry step. </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">However, the geometry optimization with LS_SCF did not converge within two hours and took only 19 geometry steps.</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">I see that the max. gradient of the first geometry step is much higher in the case of LS_SCF than in the case of "normal" SCF. </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">Are there some LS_SCF parameters I should adjust to check if the gradient has converged?</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">I would really appreciate help in this matter, because in the current situation, I am not able to use LS_SCF for geometry optimizations. </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">Thanks and regards,</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class="">Torstein Fjermestad</span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class=""><br class=""></span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><span style="font-size: 11pt; line-height: 15.6933px;" class=""> </span></span></div><div class=""><span style="font-size:11.0pt;line-height:107%;font-family:"Calibri",sans-serif;
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" class=""><br class=""></span></div><div class=""><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" class=""> </span></div><div class=""><br class=""></div><div class=""><br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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<span id="cid:ea2c3299-1ccc-43d9-8b93-e3aa598bd46d"><cp2k-forum-May25-2020.zip></span></div></blockquote></div><br class=""></div><br class=""><br class=""><div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">==============================</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Thomas D. 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