<div dir="ltr">To all,<div>Am am attempting to perform MD on a system with ~900 atoms. Using OT, I can run hundreds of time steps in a day. Using Diagonalization, I can only run 4. I have appended my diagonalization section below. Are there any recommended settings for the Mixing parameters? Are there any recommendations for getting an initially converged WFN before starting MD?</div><div><br></div><div>The reason I don't want to use OT is that it prevents orbital occupation from changing. I am trying to use METADYNAMICS to study a reaction, so I don't want to constrain multiplicity. </div><div><br></div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"><span style="color: #000;" class="styled-by-prettify">    </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SCF<br><br> <br><br>      EPS_SCF </span><span style="color: #066;" class="styled-by-prettify">1.0E-6</span><span style="color: #000;" class="styled-by-prettify"> <br><br>      SCF_GUESS atomic <br><br>      MAX_SCF </span><span style="color: #066;" class="styled-by-prettify">100</span><span style="color: #000;" class="styled-by-prettify"> <br><br><br>      ADDED_MOS </span><span style="color: #066;" class="styled-by-prettify">100</span><span style="color: #000;" class="styled-by-prettify"> <br><br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">SMEAR </span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify">TRUE</span><span style="color: #660;" class="styled-by-prettify">.</span><span style="color: #000;" class="styled-by-prettify"> <br><br>        METHOD FERMI_DIRAC <br><br>        ELECTRONIC_TEMPERATURE </span><span style="color: #660;" class="styled-by-prettify">[</span><span style="color: #000;" class="styled-by-prettify">K</span><span style="color: #660;" class="styled-by-prettify">]</span><span style="color: #000;" class="styled-by-prettify"> </span><span style="color: #066;" class="styled-by-prettify">300.</span><span style="color: #000;" class="styled-by-prettify"> <br><br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> SMEAR <br><br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">DIAGONALIZATION  ON <br><br>        ALGORITHM DAVIDSON <br><br>        </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">DAVIDSON <br><br>          PRECONDITIONER FULL_SINGLE_INVERSE <br><br>        </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> DAVIDSON <br><br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> DIAGONALIZATION <br><br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #000;" class="styled-by-prettify">MIXING  T <br><br>        METHOD BROYDEN_MIXING <br><br>        ALPHA </span><span style="color: #066;" class="styled-by-prettify">0.4</span><span style="color: #000;" class="styled-by-prettify"> <br><br>        NBROYDEN </span><span style="color: #066;" class="styled-by-prettify">8</span><span style="color: #000;" class="styled-by-prettify"> <br><br>      </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> MIXING <br><br><br>     </span><span style="color: #660;" class="styled-by-prettify">&</span><span style="color: #008;" class="styled-by-prettify">END</span><span style="color: #000;" class="styled-by-prettify"> SCF<br><br></span></div></code></div><div><br><span style="font-variant-ligatures: no-common-ligatures; color: #34bd26"><br></span></div></div>