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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi Stacey<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">You can either use „traditional“ diagonalization (&MIXING on) or orbital transformation (&OT on) for the SCF. These methods are mutually exclusive, i.e. only one of these sections is
needed or has to be activated e.g. by “on”. I understand that you want to use OT with DIIS. For OT an &OUTER_SCF section is recommend which updates the preconditioner after a certain number of SCF steps for a faster convergence. Here is a possible revision
of your input:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-family:Consolas"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &SCF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> SCF_GUESS restart # uses atomic guess as fallback if no restart file is available<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:9.0pt;font-family:Consolas"> EPS_SCF 1.0E-7<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> MAX_SCF 31 # maximum number of OT steps for each outer_scf loop<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &OT on<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> MINIMIZER DIIS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &END OT<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &MIXING off<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> METHOD BROYDEN_MIXING<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> ALPHA 0.4<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> NBROYDEN 8<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &END MIXING<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &OUTER_SCF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> MAX_SCF 50 # SCF will stop after 50*31 SCF steps in case the EPS_SCF convergence criterion is not met<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &END OUTER_SCF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-size:9.0pt;font-family:Consolas"> &END SCF<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-family:Consolas"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com> <b>
Im Auftrag von </b>mdsimula...@gmail.com<br>
<b>Gesendet:</b> Sonntag, 28. April 2019 15:52<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:11615] How to use DIIS converger?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<div>
<p class="MsoNormal">Hello,<o:p></o:p></p>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Is this the correct way to use the DIIS SCF converger?<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<div>
<p class="MsoNormal"> &SCF<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> SCF_GUESS ATOMIC<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> EPS_SCF 1.0E-8<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> MAX_SCF 200<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> &OT<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> MINIMIZER DIIS<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> &END OT<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> &MIXING .TRUE.<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> METHOD BROYDEN_MIXING<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> ALPHA 0.4<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> NBROYDEN 8<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> &END MIXING<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"> &END SCF<o:p></o:p></p>
</div>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">This section would be located in section: FORCE_EVAL / DFT / SCF / OT<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal"><o:p> </o:p></p>
</div>
<div>
<p class="MsoNormal">Thanks,<o:p></o:p></p>
</div>
<div>
<p class="MsoNormal">Stacey<o:p></o:p></p>
</div>
<ul type="disc">
<li class="MsoNormal" style="color:black;mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;mso-list:l1 level1 lfo1">
<span style="font-size:13.5pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></li></ul>
</div>
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