<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear Apsi,<div class="">thanks for the reply. I will take into considerations also your suggestions!</div><div class="">Best,</div><div class="">Tommaso<br class=""><div><blockquote type="cite" class=""><div class="">Il giorno 18 feb 2017, alle ore 16:49, Ari Paavo Seitsonen <<a href="mailto:ari.p.s...@gmail.com" class="">ari.p.s...@gmail.com</a>> ha scritto:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;" class=""><div class=""><div class=""><div class="">Dear Tommaso and David,<br class=""><br class=""></div> I would definitely _not_ call using Vanderbilt pseudo potentials as having "minimal basis set", usually the precision is better than with norm-conserving pseudo potentials (due to several reference energies/projectors). The reduction of cut-off is due to a good reason. So lowering the basis set in CP2K would be unfair, as the results are of lower precision. Rather using GAPW (instead of GPW) would have kind-of the same effect, as this would allow a lower cut-off energy being used in the plane wave part of QuickStep.<br class=""><br class=""></div><div class=""> The idea of shifting the k point might refer to the scheme of Baldereschi's special point (I do not know much, I was just told that this is the "best" point if using a single point; since most people do not know it and Monkhorst-Pack is so "black box"-convenient, younger generations have probably not become users of it). Just my guess.<br class=""></div><div class=""><br class=""></div> Greetings from Paris,<br class=""><br class=""></div> apsi<br class=""></div><div class="gmail_extra" style="font-family: Helvetica; font-size: 18px; font-style: normal; font-variant-caps: normal; font-weight: normal; letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px;"><br class=""><div class="gmail_quote">2017-02-08 11:28 GMT+01:00<span class="Apple-converted-space"> </span><span class="Apple-converted-space"> </span><span dir="ltr" class=""><<a href="mailto:tfran...@gmail.com" target="_blank" class="">tfran...@gmail.com</a>></span>:<br class=""><blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"><div dir="ltr" class="">Dear David,<div class="">first of all thanks a lot for your very useful comments.</div><div class=""><br class=""></div><div class="">I will benchmark my system in CP2K with a lower basis sets, in order to test again the parameters and to have better reference with respect to QE. </div><div class=""><br class=""></div><div class="">Regarding the compilation of the program in our cluster, I think that it is the pitfall and that our technician missed something. He told me ( because I am not allowed to install anything, but only the technician ) that he compiled the precompiled version of CP2K. But I am pretty sure he missed some of the libraries you listed above. Indeed I am insisting in a more "serious" compilation of the program, that we wanna massively exploit for our dynamics. </div><div class=""><br class=""></div><div class="">Regarding the single point shift from the gamma point in QE, that was suggested by one of my old Professors. At that time ( almost three years ago) he told us that the shift is recommended. </div><div class="">I always used that setting, without honestly taking care too much about the change in performances. By the way, thanks a lot for the really useful hints. Now I will re-benchemark the new machine testing several levels of theory as you suggested.</div><div class=""><br class=""></div><div class="">Best Regards,</div><div class="">Tommaso Francese</div><div class=""><div class="h5"><div class=""><br class="">Il giorno mercoledì 8 febbraio 2017 11:09:16 UTC+1, David T ha scritto:<blockquote class="gmail_quote" style="margin: 0px 0px 0px 0.8ex; border-left-width: 1px; border-left-color: rgb(204, 204, 204); border-left-style: solid; padding-left: 1ex;"><div dir="ltr" class="">Hi Tommaso<br class=""><br class="">as you I am more expert on QE and only recently moved on CP2K.<br class="">On my experience CP2K is much more quicker and allows to work with bigger systems that planewave code could not afford. On the other hand it is true that this is really system depended so the fact that for nano-porous material CP2K is more efficient could not be true for other systems.<br class="">After having read the inputs a comment I can give to you is that you are probably not making a fair comparison.<span class="Apple-converted-space"> </span><br class="">I've see you use ultrasoft pseudo which allows a very low cut-off and can be "though" as minimal basis-set. So you should probably use some corresponding low basis-set in CP2K (for instance a dobule zera instead of triple zeta).<br class=""><br class="">Probably more important another thing I can tell you is that I've seen that if CP2K is not properly compiled, its performance can be slow. For instance my own version with mpi, mkl, libxsmm and elpa is about 30% faster than the standard one I found on our cluster.<span class="Apple-converted-space"> </span><br class="">Moreover the speediness of the code can be further boosted if you use also GPU and hybrid openMP-MPI.<br class=""><br class="">P.S. a curiosity, in QE why are you using a single point shifted from gamma? if there is not a major reason using the gamma algorithm on QE can accelerate you calc up to 30%<br class=""></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5"><div class=""><br class="webkit-block-placeholder"></div>--<span class="Apple-converted-space"> </span><br class="">You received this message because you are subscribed to the Google Groups "cp2k" group.<br class="">To unsubscribe from this group and stop receiving emails from it, send an email to<span class="Apple-converted-space"> </span><a href="mailto:cp2k+uns...@googlegroups.com" target="_blank" class="">cp2k+unsubscribe@googlegroups.<wbr class="">com</a>.<br class="">To post to this group, send email to<span class="Apple-converted-space"> </span><a href="mailto:cp...@googlegroups.com" target="_blank" class="">cp...@googlegroups.com</a>.<br class="">Visit this group at<span class="Apple-converted-space"> </span><a href="https://groups.google.com/group/cp2k" target="_blank" class="">https://groups.google.com/<wbr class="">group/cp2k</a>.<br class="">For more options, visit<span class="Apple-converted-space"> </span><a href="https://groups.google.com/d/optout" target="_blank" class="">https://groups.google.com/d/<wbr class="">optout</a>.<br class=""></div></div></blockquote></div><br class=""><br clear="all" class=""><br class="">--<span class="Apple-converted-space"> </span><br class=""><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><div class=""><div dir="ltr" class=""><div class=""><div dir="ltr" class="">-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br class=""> Ari Paavo Seitsonen /<span class="Apple-converted-space"> </span><a href="mailto:Ari.P.S...@iki.fi" target="_blank" class="">Ari.P.S...@iki.fi</a><span class="Apple-converted-space"> </span>/<span class="Apple-converted-space"> </span><a href="http://www.iki.fi/~apsi/" target="_blank" class="">http://www.iki.fi/~apsi/</a><br class=""> Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br class=""> Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br class=""></div></div></div></div></div></div></div><div style="font-family: Helvetica; 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