<div dir="auto">Let me make a different comment. If you have 2hr for lapw1, 9 hr for lapwso, it will be almost impossible to get results in less than weeks.<div dir="auto"><br></div><div dir="auto">Therefore I suggest looking more carefully:</div><div dir="auto">1) Do you need all the kpoints?</div><div dir="auto">2) Are your RMTs too small?</div><div dir="auto">3) Is your RKMAX too large?</div><div dir="auto"><br></div><div dir="auto">Think.</div><div dir="auto"><br></div><div dir="auto">Then add -so with at first a smaller EMAX to converge, then increase. It is frequently better to preconverge with decent RKMAX, kpts etc before doing a final step with better parameters.</div><div dir="auto"><br></div><div dir="auto">If it is really ~ 14 hr per iteration, get access to better (super)computers.</div><div dir="auto"><br><div data-smartmail="gmail_signature" dir="auto">--<br>Professor Laurence Marks (Laurie)<br>Department of Materials Science and Engineering, Northwestern University<br><a href="http://www.numis.northwestern.edu">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></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 11, 2023, 17:29 Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">The speed of lapwso depends on EMAX in case.in1, which limits the number <br>
of eigenvalues calculated in lapw1 and used as basis for lapwso.<br>
<br>
With EMAX=5.0 the speed of lapw1 and lapwso is usually similar.<br>
With larger emax lapwso may take much more time.<br>
<br>
Am 11.06.2023 um 12:36 schrieb pluto via Wien:<br>
> Dear All,<br>
> <br>
> When calculating bands for a large slab I have following sequence:<br>
> <br>
> Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p<br>
> Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p<br>
> Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p<br>
> Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p -band -so<br>
> Mon May 15 01:30:05 AM CEST 2023> (x) lapw2 -p -fermi -so -up<br>
> Mon May 15 01:51:51 AM CEST 2023> (x) qtl -dn -p -band -so<br>
> Mon May 15 01:51:51 AM CEST 2023> (x) lapw2 -p -fermi -so -dn<br>
> <br>
> As you can see lapwso takes much longer than lapw1 (approx. 9h vs 2h). <br>
> Is this normal for band calculations?<br>
> <br>
> I have 128 GB of RAM in this computer, so this is not a RAM issue. Here <br>
> is what top shows for the lapwso calculation (I have 4 parallel <br>
> localhost processes in .machines, OMP=2 and no mpi):<br>
> <br>
> Tasks: 505 total, 2 running, 503 sleeping, 0 stopped, 0 zombie<br>
> %Cpu(s): 24.0 us, 0.2 sy, 0.0 ni, 75.7 id, 0.0 wa, 0.1 hi, 0.0 si, <br>
> 0.0 st<br>
> MiB Mem : 128047.1 total, 1845.8 free, 16809.0 used, 111158.6 buff/cache<br>
> MiB Swap: 32088.0 total, 31471.5 free, 616.5 used. 111238.1 avail Mem<br>
> <br>
> PID USER PR NI VIRT RES SHR S %CPU %MEM TIME+ <br>
> COMMAND<br>
> 1336417 lplucin 20 0 6417856 4.8g 15840 R 199.3 3.8 1294:13 <br>
> lapwso<br>
> 1336392 lplucin 20 0 2848204 2.3g 15880 S 146.8 1.9 1295:30 <br>
> lapwso<br>
> 1336391 lplucin 20 0 2848188 2.4g 15916 S 130.6 1.9 1304:23 <br>
> lapwso<br>
> 1336396 lplucin 20 0 2848060 2.3g 15816 S 99.7 1.9 1288:06 <br>
> lapwso<br>
> <br>
> .machines file:<br>
> <br>
> omp_global:8<br>
> omp_lapw1:2<br>
> omp_lapw2:2<br>
> omp_lapwso:2<br>
> 1:localhost<br>
> 1:localhost<br>
> 1:localhost<br>
> 1:localhost<br>
> granularity:1<br>
> <br>
> Best,<br>
> Lukasz<br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <br>
> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank" rel="noreferrer">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>