<div dir="rtl"><div dir="ltr">Dear Laurie and Pavel,</div><div dir="ltr">Thanks for your answer </div><div dir="ltr">1. In fact I'm using RKMAX 5.4 and 125 kpts</div><div dir="ltr">0.01 cc and 0.001 ec </div><div dir="ltr"><p class="MsoNormal" dir="RTL" style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;margin:0cm 0cm 8pt;line-height:107%;direction:rtl;unicode-bidi:embed;font-size:11pt;font-family:Calibri,sans-serif"><br></p></div><div dir="ltr"><span style="font-size:11pt;line-height:107%;font-family:"Times New Roman",serif">2. About my boss, it took me more than one year to get a new computer. </span><span style="font-family:"Times New Roman",serif;font-size:11pt">Please define "fast"!</span></div><div dir="ltr"><span style="font-size:11pt;line-height:107%;font-family:"Times New Roman",serif">Victor</span><br></div><div dir="ltr"><span style="font-size:11pt;line-height:107%;font-family:"Times New Roman",serif"><br></span></div></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">בתאריך יום ג׳, 22 באוג׳ 2023 ב-14:35 מאת Laurence Marks <<a href="mailto:laurence.marks@gmail.com">laurence.marks@gmail.com</a>>:<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="auto"><div>Beyond what Pavel said, you are still talking weeks for a calculation. A critical issue is whether you are using sensible parameters. Many people have used RKMAX 7 and 1000 kpts assuming that those are "right" -- they are not. If your H and He have small RMTs then RKMAX should also be smaller. Also, what is needed is a k-point density, so the number of k-points is less for a supercell.<div dir="auto"><br></div><div dir="auto">I suggest that you copy your case.struct file to a new directory then do init_lapw in that directory. 23.2 will pick appropriate values for you, and you can then copy them over.</div><div dir="auto"><br></div><div dir="auto">Beyond that, get your boss to buy you a faster computer.<br><br><div dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Walter P Murphy Professor Emeritus<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu" rel="noreferrer" target="_blank">www.numis.northwestern.edu</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Aug 22, 2023, 04:32 Victor Zenou <<a href="mailto:zanov@post.bgu.ac.il" rel="noreferrer" target="_blank">zanov@post.bgu.ac.il</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="rtl">
<div style="text-align:left"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3">Dear Wien2k users!</font></font><pre style="margin-bottom:0.5cm;background:rgb(255,255,255);break-before:page;font-family:"Times New Roman",serif;font-size:12pt;color:rgb(0,0,0);direction:ltr"><font face="Times New Roman, serif"><font style="font-size:12pt" size="3">I’m investigating a 54 tungsten atoms supercell , with 1 helium atom and 1 hydrogen atom (primitive cell) at different interstitial sites. It takes ~ 46 hr per calculation cycle, and half of it (~23 hr) in parallel mode. The Wien2k version 23.2 was installed <span style="font-weight:normal">on </span><span lang="en-US"><span style="font-weight:normal">Ubuntu 22.04.2 LTS. using gfortran and I set OMP_NUM_THREADS to 1, and used 2 parallel_jobs in the current work. The computer is build from </span></span> <span lang="en-US"><span style="font-weight:normal">i7-10700 processor @ 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD. </span></span></font></font>
<font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span lang="en-US">In the past using the same computer , it took me ~ 14 hr per cycle for the same calculations, meaning 2-4 times faster than today. The wien2k version was 21.1, bur I can’t remember if the calculations were done in parallel, probably yes (I think the number of parallel jobs was chosen automatically), and I think I set OMP_NUM_THREADS to 4, but again I’m not sure.</span></font></font>
<font face="Times New Roman, serif"><font style="font-size:12pt" size="3"><span lang="en-US">How can I speed up my calculations using the same computer?</span></font></font>
<font face="Times New Roman, serif"><font style="font-size:12pt" size="3">Best regards, Victor</font></font>
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