<div dir="ltr"><div>The 'SCAN' name in qe is a compact notation that is directly translated into the libxc indexes 263 and 267, equivalent to the functionals <span>MGGA_X_SCAN and MGGA_C_SCAN.<br></span></div><div><span>Regardless the name notation, if you find a line like this: ( 0 0 0 0 0 263 267) in the output, after 'Exchange-correlation', it should be ok, because it means that the two libxc functionals have been detected. If not, let me know.<br></span></div><div><span>However it is clear that the best thing should be to understand why the first notation does not work in your case.</span></div><div><span>Cheers<br></span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 26, 2020 at 11:24 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@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">> Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked.<br>
<br>
<br>
"Got the code to spit out a number" is not the same as "produced a valid <br>
result". I would wait for an answer from someone knowledgeable on this <br>
subject before spending too much CPU time in this case!<br>
<br>
Or even better open an issue in the gitlab tracker <br>
<<a href="https://gitlab.com/QEF/q-e/-/issues" rel="noreferrer" target="_blank">https://gitlab.com/QEF/q-e/-/issues</a>> explaining why do you think that <br>
two equivalent cases are producing different outcomes. This was you'll <br>
have an answer for sure<br>
<br>
cheers<br>
<br>
> However, I still don't understand why others could use (input_dft = <br>
> 'scan') without any problem - I searched archive and saw several <br>
> examples. Also, I used SCAN pseudopotentials from QE website, so in <br>
> principle I shouldn't declare input_dft option. And not declaring would <br>
> result in error (as I reported).<br>
> Thanks,<br>
> Sergey Lisenkov<br>
> 26.05.2020, 10:36, "Fabrizio Ferrari" <<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>>:<br>
> <br>
> Hello Sergey,<br>
> that is strange. I have tried some simple tests too, but I could not<br>
> reproduce your issue. An equivalent way to activate the scan mgga<br>
> functionals is to put: input_dft = 'MGGA_X_SCAN MGGA_C_SCAN'<br>
> You can try with that, but if it still doesn't work, I think I would<br>
> need more details about your input in order to find the issue.<br>
> Cheers<br>
> On Mon, May 25, 2020 at 8:16 PM Sergey Lisenkov <<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a><br>
> <mailto:<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a>>> wrote:<br>
> <br>
> Hello Fabrizio,<br>
> yes, it is compiled with libxc support. Without it, pw.x<br>
> complains immediately, that it should be compiled with Libxc<br>
> library (or something like that).<br>
> 25.05.2020, 17:21, "Fabrizio Ferrari"<br>
> <<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a> <mailto:<a href="mailto:ferrariruffino.fz@gmail.com" target="_blank">ferrariruffino.fz@gmail.com</a>>>:<br>
> <br>
> Hello,<br>
> in your case (scan) that error should come out only if libxc<br>
> has not been properly linked during compilation. Have you<br>
> tried runs with other libxc functionals (not necessarily<br>
> mGGA)? Do they work?<br>
> Just in case you want to check, to properly compile with<br>
> libxc, after the qe configuration, you have to add the<br>
> requested flags in the make.inc file at 'DFLAGS', 'IFLAGS'<br>
> and 'LD_LIBS' (you can follow the nearby comments).<br>
> Fabrizio<br>
> On Mon, May 25, 2020 at 1:28 PM Sergey Lisenkov<br>
> <<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a> <mailto:<a href="mailto:proffess@yandex.ru" target="_blank">proffess@yandex.ru</a>>> wrote:<br>
> <br>
> Hello,<br>
> I noticed that some people run SCAN calculations with QE<br>
> v.6.5. I tried this, but my test has failed.<br>
> I compiled 6.5 version with LibXC-4.3.4. When I activate<br>
> "input_dft = 'scan'" in my input file,<br>
> I get the following error just before first scf step:<br>
> ....<br>
> total cpu time spent up to now is 1.0 secs<br>
> Self-consistent Calculation<br>
> iteration # 1 ecut= 100.00 Ry beta= 0.70<br>
> Davidson diagonalization with overlap<br>
> ethr = 1.00E-05, avg # of iterations = 14.0<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine tau_xc (5):<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> This case is not implemented<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine tau_xc (5):<br>
> This case is not implemented<br>
> Error in routine tau_xc (5):<br>
> Am I missing something? It is simple "scf" calculation<br>
> with ONCVPSP pseudopotentials.I even tried SCAN pseudo<br>
> without 'input_dft' option and still got the same error.<br>
> Thanks,<br>
> Sergey<br>
> University of South Florida.<br>
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