<div dir="ltr"><div>Thanks, on other simulations total charge density was way lower, I didn't notice that here</div><div><br></div><div>Cheers</div><div><br></div><div>Daniele<br></div><br>Il giorno giovedì 22 novembre 2018 10:04:02 UTC+1, Matthias Krack ha scritto:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"> <div link="blue" vlink="purple" lang="EN-US"> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Dear Daniele</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">There seems to be some fundamental problems with your setup in spite of the convergence, since the electron count (total charge density) shows only an accuracy of 0.08 already in the first step. One issue could be the missing CUTOFF keyword which causes the use of the default value. The default cutoff of 280Ry is most likely insufficient and there are possibly more issues.</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">HTH</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB">Matthias</span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d" lang="EN-GB"> </span></p> <p class="MsoNormal"><b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif">From:</span></b><span style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="YPcL_wD0AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YPcL_wD0AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>> <b>On Behalf Of </b>Daniele Fontanari<br> <b>Sent:</b> Mittwoch, 21. November 2018 17:40<br> <b>To:</b> cp2k <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="YPcL_wD0AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>><br> <b>Subject:</b> [CP2K:10972] SCF convergence in md slowing down</span></p> <p class="MsoNormal"> </p> <div> <div> <p class="MsoNormal">Hello, I notice an issue when I perform an MD run on a large system.</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I have that the first steps are fast but they get slower and slower (from the timing in the .ener file), in the output I notice that the SCF run take more and more steps to converge.</p> </div> <div> <p class="MsoNormal">If I stop my calculation and restart it from the restart input file the times go down again.</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">I added an extract from my ener file:</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">md calculation starts at step 2036 (restart from an existing WFN file), first step take a little more than the subsequents ones. Until 2332 we see the time increase, then I stop and restart CP2K and times go down again</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">if I grep "SCF run" from the output you have the results in grep_out, and the whole output in raw_out. in md.inp and <a href="http://step.xyz" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fstep.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFWr0vSJI0J38MNod0sMtKLVZ0otw';return true;" onclick="this.href='http://www.google.com/url?q\x3dhttp%3A%2F%2Fstep.xyz\x26sa\x3dD\x26sntz\x3d1\x26usg\x3dAFQjCNFWr0vSJI0J38MNod0sMtKLVZ0otw';return true;">step.xyz</a> the necessary files for running the md simulation (minus the WFN file) (If you prefer I can attach the restart file, but it is less readable)</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Does anyone see something wrong in my input file or know the issue?</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Cheers</p> </div> <div> <p class="MsoNormal"> </p> </div> <div> <p class="MsoNormal">Daniele</p> </div> </div> <p class="MsoNormal">-- <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="javascript:" target="_blank" gdf-obfuscated-mailto="YPcL_wD0AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp2k+uns...@googlegroups.<wbr>com</a>.<br> To post to this group, send email to <a href="javascript:" target="_blank" gdf-obfuscated-mailto="YPcL_wD0AgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a>.<br> Visit this group at <a href="https://groups.google.com/group/cp2k" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/group/cp2k';return true;" onclick="this.href='https://groups.google.com/group/cp2k';return true;">https://groups.google.com/<wbr>group/cp2k</a>.<br> For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" rel="nofollow" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/<wbr>optout</a>.</p> </div> </div> </blockquote></div>