<div dir="ltr"><div><font size="2">Dear Matthias</font></div><div> <font size="2"><span lang="en"><span><span>Thanks for your reply.</span></span> <span><span>You helped me a lot.</span></span> <span><span>I will run my calculations based on what you said.</span></span> <span><span>I hope it works and the result is good.</span></span><span><span> </span></span><span><span><br></span></span></span></font></div><div><font size="2"><span lang="en"><span><span><br></span></span></span></font></div><div><font size="2"><span lang="en"><span><span>Sorry! I have got another question.</span></span> <span><span>How can I speed up my calculations?</span></span> <span><span>Very slow!....</span></span> <span><span>Is there any keyword to reduce the computational cost?</span></span> <br></span></font></div><div><font size="2"><span lang="en"><span><span><br></span></span></span></font></div><div><font size="2"><span lang="en"><span><span>Thank you in advanced</span></span></span></font> </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 13, 2021 at 1:34 PM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch" target="_blank">matthi...@psi.ch</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 lang="EN-US"> <div> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">Try to use only DZVP-SR-MOLOPT basis sets first and decrease EPS_DEFAULT to 1.0E-12 or less.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)">M.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)" lang="DE"><u></u> <u></u></span></p> <div style="border-color:currentcolor currentcolor currentcolor blue;border-style:none none none solid;border-width:medium medium medium 1.5pt;padding:0cm 0cm 0cm 4pt"> <div> <div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"> <p class="MsoNormal"><b><span style="font-size:11pt;font-family:"Calibri",sans-serif" lang="DE">Von:</span></b><span style="font-size:11pt;font-family:"Calibri",sans-serif" lang="DE"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>Tahere Kheshti<br> <b>Gesendet:</b> Samstag, 12. Juni 2021 20:35<br> <b>An:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Betreff:</b> [CP2K:15555] stopping run without any error alert<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">Dear cp2k users<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">I am a new user for cp2k and trying to run DFT calculations on perovskite materials.<u></u><u></u></p> </div> <div> <p class="MsoNormal">I have started from the single crystal x-ray structure include H, C, N, Cl, Br, F, and In atoms. There are 114 atoms in my unit cell! <u></u><u></u></p> </div> <div> <p class="MsoNormal">I want to optimize this structure using the<b> PBE XC functional</b> by <b>cell opt run type</b>. The DZVP-MOLOPT basis sets were used to describe non-metallic atoms and TZVP-SR-MOLOPT for In.<u></u><u></u></p> </div> <div> <p class="MsoNormal">After 10 days, <b>my running was stopped without any error alert! </b>I don't know what the problem is?<b>!</b><u></u><u></u></p> </div> <div> <p class="MsoNormal"><b>It should be mentioned that the memory of my computer cluster is 16 GB with 8 cores! I am running cp2k v.6.1. in parallel 16 cores!</b><u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal"><b>C</b>ould you please help me to fix it!<u></u><u></u></p> </div> <div> <p class="MsoNormal">IThe input and output files were attached.<u></u><u></u></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="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAJwLP87zWBE2K_4mQc-HMvEQU6TtVgKp0BCcBki-pJyQnhy0BQ%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAJwLP87zWBE2K_4mQc-HMvEQU6TtVgKp0BCcBki-pJyQnhy0BQ%40mail.gmail.com</a>.<u></u><u></u></p> </div> </div> </div> <p></p> -- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ad122d449afc450b8d1d67dc0ccc17ed%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/ad122d449afc450b8d1d67dc0ccc17ed%40psi.ch</a>.<br> </blockquote></div>