<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div dir="auto" style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Peter,<div class=""><br class=""></div><div class="">Thank you for your help.</div><div class=""><br class=""></div><div class="">I am rerunning the calculation and I think I made a mistake before: I ran a SCF with default options from init_lapw. Then I tried to run an optimization (volume change) with reduced RMT but without rerunning the SCF with the smaller RMT. </div><div class=""><br class=""></div><div class="">Now, I have first run the SCF with the smaller RMT and I am continuing with the volume change (optimize.job). It is working fine.</div><div class=""><br class=""></div><div class="">Still, I answer your question below.</div><div class=""><br class=""></div><div class="">Best regards</div><div class="">Pascal<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 16 mars 2023 à 19:39, Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at" class="">peter.blaha@tuwien.ac.at</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><div class="">Your mail is too big. Here an excerpt and some reply:<br class=""><br class="">How did you modify optimize.job ? What is your run_lapw line ?<br class=""></div></div></blockquote><div><br class=""></div><div>Actually, I only issued the commands:</div><div>x dstart</div><div>optimized.job</div><div>in the submission script to slurm. No more change…</div><div><br class=""></div><div>I did not modify the optimize.job script.</div><div><br class=""></div><br class=""><blockquote type="cite" class=""><div class=""><div class=""><br class="">Probably here is the error. You said:<br class=""><br class="">I calculated the stress tensor (-pres 0.1) ...<br class=""></div></div></blockquote><div><br class=""></div><div>Sorry: I made a mistake in the email! I put -str 0.1 as a command option.</div><div><br class=""></div><br class=""><blockquote type="cite" class=""><div class=""><div class=""><br class="">-pres 0.1 is not a valid option for run_lapw. It should be -str 0.1<br class=""><br class="">Did you read the comments in UG or the update section on the web about the stress tensor ?<br class=""></div></div></blockquote><div><br class=""></div><div>Yes, I did. But one think that is not clear to me: can we do it (-str 0.1) after a first complete SCF cycle has been done? I mean that I ran a SCF and then restarted by including the -str 0.1 -I -i 1 options. Maybe it is wrong.</div><div><br class=""></div><div>Anyway… This option is not crucial for my purpose. That was just for giving a try.</div><br class=""><blockquote type="cite" class=""><div class=""><div class="">It works "similar" to the forces (-fc 1). Only when the partial pressure is converged, the additional terms in lapw2 are calculated , giving the total tensor. The partial tensor is "meaningless", i.e. don't worry about its values.<br class="">Remember: The additional term in lapw2 will take quite some cpu time.<br class=""><br class="">If you see ***INFO in the :ENE line, you should also grep for :INFO. Most likely not crucual.<br class=""><br class="">PS: I saw that you have just 5 neq atoms in the cell. Such cells I run usually on a simple PC and even there it does NOT need 5 minutes. What is your :RKM ? For a small matrix size using 64 cores in mpi (I hope you compiled with ELPA) it may be slower than sequential or mpi with less cores. Remember: More cores does not necessarily mean that it runs faster - in fact it can also run MUCH SLOWER !<br class=""></div></div></blockquote><div><br class=""></div><div><br class=""></div><div>Well, actually I think it is not just a question of number of atoms. There are 58 atoms in the conventional cell, but I agree, only 5 are inequivalent.</div><div><br class=""></div><div>But the problem is the way the computers hours used on my project are counted.</div><div><br class=""></div><div>I have tried with a serial calculation, it takes 4 hours. By the way I use RKM=7.0, Gmax=16, 26 k-points, 11400 PW.</div><div>If I use 128 cores (=1 node) it take 40 minutes/core, so 85 hours. But, whether I use 1 core or 128, the system counts 1 node (or 2 if I between 129 and 256 cores, etc.). So 4 hours on 1 cores cost 512h on my account! </div><div>So the waste of time depends on which side you consider it. But perhaps the scaling can be improved… </div><div><br class=""></div><div>Best regards</div><div>Pascal</div><br class=""><blockquote type="cite" class=""><div class=""><div class=""><br class=""><br class="">-----------------------------------------------<br class="">Thank you Peter and Mark for your responses.<br class=""><br class="">I have checked the structure, it looks ok and the ‘a’ parameter (cubic) in the struct file seems to agree with the experimental one (19.5 Bohr versus 19.6), but when I calculated the stress tensor (-pres 0.1) at the end of the first SCF I got -26474. GPa. Strange such a large value…<br class=""><br class="">The initial SCF went fine, but I have not tried for other volumes.<br class=""><br class="">As you suggested, I have run again the sequence:<br class="">x dstart<br class="">optimize.job<br class=""><br class="">but I get the same result.<br class=""><br class="">---<br class="">To be complete, I split the 128-cores node (1 node=2 processors, 64 cores each) into two for k-points parallelization; I get 2 files: case.klist_1 and case.klist_2. Here is the .machines content:<br class=""># OMP parallelization<br class="">omp_global:1<br class="">#omp_lapw1:1<br class="">#omp_lapw2:1<br class="">#omp_lapwso:1<br class="">#omp_dstart:1<br class="">#omp_sumpara:1<br class="">#omp_nlvdw:1<br class=""># k-point parallelization for lapw1/2 hf lapwso qtl irrep nmr optic<br class="">1:irene4046:64<br class="">1:irene4046:64<br class=""># MPI parallelization for dstart lapw0 nlvdw<br class="">dstart: irene4046:6<br class="">lapw0: irene4046:6<br class="">nlvdw: irene4046:6<br class="">granularity:1<br class="">extrafine:1<br class="">-----<br class=""><br class="">Result for :NEC01:<br class="">:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93461<br class="">:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93464<br class="">:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93542<br class="">:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93483<br class=""><br class="">For :ENE:<br class="">:ENE : *INFO***** TOTAL ENERGY IN Ry = -100251.28453414<br class="">:ENE : *INFO***** TOTAL ENERGY IN Ry = -100251.20603572<br class="">:ENE : *INFO***** TOTAL ENERGY IN Ry = -100249.25329142<br class="">:ENE : *INFO***** TOTAL ENERGY IN Ry = -100252.25418212<br class=""><br class="">Nothing for :WAR<br class=""><br class=""><br class=""><br class="">For the output of mixing, case.outputm:<br class="">:NEC01: NUCLEAR AND ELECTRONIC CHARGE 760.00000 759.93483<br class="">:OTO : INTERSTITIAL CHARGE = 71.485237<br class=""><br class="">:NEC02: NUCLEAR AND ELECTRONIC CHARGE 760.00000 761.00379958<br class="">:MIX : PRATT REGULARIZATION: 2.00E-04 GREED: 0.00100<br class="">:CTO : INTERSTITIAL CHARGE = 70.478002<br class=""><br class="">:NEC03: NUCLEAR AND ELECTRONIC CHARGE 760.00000 760.00000000<br class=""><br class="">:ENE : *INFO***** TOTAL ENERGY IN Ry = -100252.25418212<br class=""><br class="">:STRESS_GPa001: 246361.85088 0.00000 0.00000 partial<br class="">:STRESS_GPa002: 0.00000 246361.85088 0.00000 partial<br class="">:STRESS_GPa003: 0.00000 0.00000 246361.85088 partial<br class=""><br class="">:PRESSURE: 246361.85088 GPa partial<br class=""><br class="">:FOR001: 1.ATOM 0.000 0.000 0.000 0.000 partial forces<br class="">:FOR002: 2.ATOM 3.326 0.000 0.000 -3.326 partial forces<br class=""><br class=""><br class="">_______________________________________________<br class="">Wien mailing list<br class=""><a href="mailto:Wien@zeus.theochem.tuwien.ac.at" class="">Wien@zeus.theochem.tuwien.ac.at</a><br class="">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br class="">SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html<br class=""></div></div></blockquote></div><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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