<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div class="gmail_default"><div class="gmail_default"><font face="arial, helvetica, sans-serif">With the intention to help with the discussion, I took the liberty to post the following numbers.</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">If I turn off “minimum image convention” or “mic” in qs_neighbor_lists.F (version 5.1; this was done automatically in version 6.1), the periodic nonscc results of cp2k are close to those from dftb+.</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">nonscc total energy: -14.90396117681518 (cp2k) vs -14.9042897104 (dftb+).</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">Maxime was using 6.0 development version and the nonscc total energy was -15.00558399676375.</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">However, the difference in the periodic scc case became more dramatic:</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif"><br></font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">core energy: -14.7017837002 (dftb+), -11.35591447406040 (cp2k, alpha=0.3), -13.03486875813706 (cp2k, alpha=0.5), -13.89182287767537 (Maxime, alpha=0.3)</font></div><div class="gmail_default"><font face="arial, helvetica, sans-serif">scc energy: 1.2109415266 (dftb+), 2.94796400907580 (cp2k, alpha=0.3), 2.06305475569169 (cp2k, alpha=0.5), 0.07851968376930 (Maxime, alpha=0.3)</font></div><div style="font-family:arial,helvetica,sans-serif"><br></div></div><div class="gmail_default" style="font-family:arial,helvetica,sans-serif">Thanks, Wei</div><br></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Dec 24, 2018 at 6:08 AM Thomas Kühne <<a href="mailto:tku...@gmail.com">tku...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;">Dear Maxime, <div><br></div><div>your input files looks good to me. </div><div>How large is the difference in the </div><div>periodic cases? </div><div><br></div><div>Merry Christmas, </div><div>Thomas</div><div><br><div><blockquote type="cite"><div>Am 22.12.2018 um 22:45 schrieb Maxime Van den Bossche <<a href="mailto:maxime.cp.v...@gmail.com" target="_blank">maxime.cp.v...@gmail.com</a>>:</div><br class="gmail-m_-5842622605320494778Apple-interchange-newline"><div><div dir="ltr"><div>Hi all,<br><br>I also did a quick comparison now between CP2K and DFTB+<br>for a simple rocksalt MgO structure (8 atoms in total,<br>using the OT minimizer in CP2K). The input and output <br>files for both codes are attached. <br><br>What I found so far:<br><br>* Without periodicity, the two codes agree quite well<br> in terms of the H0 and SCC energies (up to ~1e-4 Ha)<br> as well as the Mulliken charges.<br><br>* In the periodic case, so far I haven't managed to<br> get comparable results with the two codes. The CP2K<br> results indeed appear sensitive to the choice of the <br> Ewald alpha parameter, similar to what Wei observed.<br> For each of the three ALPHA values I tried, the resulting<br> energies and SCC charges are quite different from DFTB+.<br><br>* In contrast to Wei, though, I also get different results<br> for both codes in non-self-consistent calculations<br> (but at least here the CP2K results indeed no longer<br> depend on ALPHA).<br><br>It would be great if you could check whether my CP2K<br>inputs have been appropriate. If so, I hope this example will</div><div>help to get to the bottom of this.</div><div><br></div><div>Best,<br>Maxime</div></div><div><br class="gmail-m_-5842622605320494778webkit-block-placeholder"></div> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> <span id="gmail-m_-5842622605320494778cid:164a1990-a003-4a76-8805-f2d3b4fefeff"><files.zip></span></div></blockquote></div><br></div></div> <p></p> -- <br> You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br> To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/RfYbOq3j0DM/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/RfYbOq3j0DM/unsubscribe</a>.<br> To unsubscribe from this group and all its topics, send an email to <a href="mailto:cp2k+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br> To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank">https://groups.google.com/group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>.<br> </blockquote></div></div></div></div></div>