<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Stacey, <div class=""><br class=""></div><div class="">the default settings EXTRAPOLATION ASPC & EXTRAPOLATION_ORDER 2-4 </div><div class="">are already pretty good for simulations for most systems. USE_GUESS RESTART </div><div class="">will allow you to resort from your previous WF. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 23.08.2019 um 00:12 schrieb MD Simulation <<a href="mailto:mdsimula...@gmail.com" class="">mdsimula...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hello,<div class=""><br class=""></div><div class="">I'm making a script to run steered molecular dynamics and using CP2K to calculate DFT energy and forces. I'd like to utilize the previous time step's converged SCF information to decrease the convergence timing of the next energy/force calculation. What is the best methods to read in the old data?</div><div class=""><br class=""></div><div class="">Thanks,</div><div class="">Stacey</div></div><div class=""><br class="webkit-block-placeholder"></div>
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