<div dir="auto">Thanks a lot...Very helpful!<div dir="auto"><br><div dir="auto">Best regards<br><div dir="auto"><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon 14 Jun 2021, 21:50 Nicholas Winner, <<a href="mailto:nwi...@berkeley.edu">nwi...@berkeley.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">(L)BFGS is a second order minimizer, as a result it doesn't have a step size and relies on approximating the local region of your minimization as a second order equation. This means that if you are close to the minimum, it can be very fast at finding your minimum. It also means that the further the you are from the minimum, the more it will "jump around" in an attempt to fit a 2nd order equation where it shouldn't be. LBFGS is a limited memory variant of BFGS, which you can use when you want the speed of BFGS for very large systems (usually around ~1000 atoms is a good guess for when to use LBFGS). Because BFGS is faster, its often a good idea to use if your initial guess is at least reasonable. If its not, then CG will be much more stable. <div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 14, 2021 at 9:23:53 AM UTC-7 <a href="mailto:tah...@gmail.com" target="_blank" rel="noreferrer">tah...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr"><span lang="en"><span><span>Dear Nicholas</span></span></span><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>Thank you for your helping!</span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div><div><span lang="en"><span><span>
<span lang="en"><span><span>I will add this subsection to the CG section!</span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span>OPTIMIZER CG<br> &CG<br> MAX_STEEP_STEPS 0<br> RESTART_LIMIT 9.0E-01<br> &LINE-SEARCH<br> TYPE 2PNT<br> & END
LINE-SEARCH
<br> &END CG<br></span></span></span> </span></span></span></div><div><span lang="en"><span><span></span></span><span><span>
</span></span><span><span>Is this true?</span></span><span><span>???<br></span></span></span></div><div><span lang="en"><span><span></span></span><span><span>Do you think it is possible to use other minimizers such as BFGS, LBFGS instead of the CG Minimizer? Which one of them is better?</span></span></span></div><div><span lang="en"><span><span>
How many maximum numbers of SCF iteration to be selected for inner and outer SCF?
<span lang="en"><span><span>I had previously set these numbers to 30 and 10, subsequently.</span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span><br></span></span></span></span></span></span></div><div><span lang="en"><span><span><span lang="en"><span><span>Thanks a lot</span></span></span><span style="font-size:small"></span>
</span></span></span></div><div><span lang="en"><span><span><br></span></span></span></div>
</div><br><div class="gmail_quote"></div></div><div dir="ltr"><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 13, 2021 at 10:06 PM Nicholas Winner <<a rel="nofollow noreferrer">n...@berkeley.edu</a>> wrote:<br></div></div></div><div dir="ltr"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Your SCF procedure is near as fast as it can go without using very imprecise settings. You CELL_OPT, however, is slowing your calc down a lot. You have selected the CG optimizer, but you have not set the line_search type. For reasons I cannot fathom the *gold* line search is the default setting, which is an extremely expensive line search. Change the CG line search from TYPE GOLD to TYPE 2PNT and the number of optimization steps should decrease considerably. If you need more speed after that, you simply need more hardware in my opinion. 8 cores is not very much for this size of a system. <br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Sunday, June 13, 2021 at 4:43:59 AM UTC-7 <a rel="nofollow noreferrer">tah...@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 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><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 13, 2021 at 1:34 PM Krack Matthias (PSI) <<a rel="nofollow noreferrer">mat...@psi.ch</a>> wrote:<br></div></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<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>
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<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 rel="nofollow noreferrer">c...@googlegroups.com</a> <<a rel="nofollow noreferrer">c...@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 rel="nofollow noreferrer">c...@googlegroups.com</a><br>
<b>Betreff:</b> [CP2K:15555] stopping run without any error alert<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">Dear cp2k users<u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">I am a new user for cp2k and trying to run DFT calculations on perovskite materials.<u></u><u></u></p>
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<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>
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<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>
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<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>
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<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>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><b>C</b>ould you please help me to fix it!<u></u><u></u></p>
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<p class="MsoNormal">IThe input and output files were attached.<u></u><u></u></p>
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