<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Maxime, <div class=""><br class=""></div><div class="">your input files looks good to me. </div><div class="">How large is the difference in the </div><div class="">periodic cases? </div><div class=""><br class=""></div><div class="">Merry Christmas, </div><div class="">Thomas</div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 22.12.2018 um 22:45 schrieb Maxime Van den Bossche <<a href="mailto:maxime.cp.v...@gmail.com" class="">maxime.cp.v...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Hi all,<br class=""><br class="">I also did a quick comparison now between CP2K and DFTB+<br class="">for a simple rocksalt MgO structure (8 atoms in total,<br class="">using the OT minimizer in CP2K). The input and output <br class="">files for both codes are attached. <br class=""><br class="">What I found so far:<br class=""><br class="">* Without periodicity, the two codes agree quite well<br class=""> in terms of the H0 and SCC energies (up to ~1e-4 Ha)<br class=""> as well as the Mulliken charges.<br class=""><br class="">* In the periodic case, so far I haven't managed to<br class=""> get comparable results with the two codes. The CP2K<br class=""> results indeed appear sensitive to the choice of the <br class=""> Ewald alpha parameter, similar to what Wei observed.<br class=""> For each of the three ALPHA values I tried, the resulting<br class=""> energies and SCC charges are quite different from DFTB+.<br class=""><br class="">* In contrast to Wei, though, I also get different results<br class=""> for both codes in non-self-consistent calculations<br class=""> (but at least here the CP2K results indeed no longer<br class=""> depend on ALPHA).<br class=""><br class="">It would be great if you could check whether my CP2K<br class="">inputs have been appropriate. If so, I hope this example will</div><div class="">help to get to the bottom of this.</div><div class=""><br class=""></div><div class="">Best,<br class="">Maxime</div></div><div class=""><br class="webkit-block-placeholder"></div>
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