[QE-users] SCAN functional in QE-6.5
Fabrizio Ferrari
ferrariruffino.fz at gmail.com
Tue May 26 12:39:32 CEST 2020
The 'SCAN' name in qe is a compact notation that is directly translated
into the libxc indexes 263 and 267, equivalent to the functionals MGGA_X_SCAN
and MGGA_C_SCAN.
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.
However it is clear that the best thing should be to understand why the
first notation does not work in your case.
Cheers
On Tue, May 26, 2020 at 11:24 AM Lorenzo Paulatto <paulatz at gmail.com> wrote:
> > Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked.
>
>
> "Got the code to spit out a number" is not the same as "produced a valid
> result". I would wait for an answer from someone knowledgeable on this
> subject before spending too much CPU time in this case!
>
> Or even better open an issue in the gitlab tracker
> <https://gitlab.com/QEF/q-e/-/issues> explaining why do you think that
> two equivalent cases are producing different outcomes. This was you'll
> have an answer for sure
>
> cheers
>
> > However, I still don't understand why others could use (input_dft =
> > 'scan') without any problem - I searched archive and saw several
> > examples. Also, I used SCAN pseudopotentials from QE website, so in
> > principle I shouldn't declare input_dft option. And not declaring would
> > result in error (as I reported).
> > Thanks,
> > Sergey Lisenkov
> > 26.05.2020, 10:36, "Fabrizio Ferrari" <ferrariruffino.fz at gmail.com>:
> >
> > Hello Sergey,
> > that is strange. I have tried some simple tests too, but I could not
> > reproduce your issue. An equivalent way to activate the scan mgga
> > functionals is to put: input_dft = 'MGGA_X_SCAN MGGA_C_SCAN'
> > You can try with that, but if it still doesn't work, I think I would
> > need more details about your input in order to find the issue.
> > Cheers
> > On Mon, May 25, 2020 at 8:16 PM Sergey Lisenkov <proffess at yandex.ru
> > <mailto:proffess at yandex.ru>> wrote:
> >
> > Hello Fabrizio,
> > yes, it is compiled with libxc support. Without it, pw.x
> > complains immediately, that it should be compiled with Libxc
> > library (or something like that).
> > 25.05.2020, 17:21, "Fabrizio Ferrari"
> > <ferrariruffino.fz at gmail.com <mailto:ferrariruffino.fz at gmail.com
> >>:
> >
> > Hello,
> > in your case (scan) that error should come out only if libxc
> > has not been properly linked during compilation. Have you
> > tried runs with other libxc functionals (not necessarily
> > mGGA)? Do they work?
> > Just in case you want to check, to properly compile with
> > libxc, after the qe configuration, you have to add the
> > requested flags in the make.inc file at 'DFLAGS', 'IFLAGS'
> > and 'LD_LIBS' (you can follow the nearby comments).
> > Fabrizio
> > On Mon, May 25, 2020 at 1:28 PM Sergey Lisenkov
> > <proffess at yandex.ru <mailto:proffess at yandex.ru>> wrote:
> >
> > Hello,
> > I noticed that some people run SCAN calculations with QE
> > v.6.5. I tried this, but my test has failed.
> > I compiled 6.5 version with LibXC-4.3.4. When I activate
> > "input_dft = 'scan'" in my input file,
> > I get the following error just before first scf step:
> > ....
> > total cpu time spent up to now is 1.0 secs
> > Self-consistent Calculation
> > iteration # 1 ecut= 100.00 Ry beta= 0.70
> > Davidson diagonalization with overlap
> > ethr = 1.00E-05, avg # of iterations = 14.0
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine tau_xc (5):
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > This case is not implemented
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > Error in routine tau_xc (5):
> > This case is not implemented
> > Error in routine tau_xc (5):
> > Am I missing something? It is simple "scf" calculation
> > with ONCVPSP pseudopotentials.I even tried SCAN pseudo
> > without 'input_dft' option and still got the same error.
> > Thanks,
> > Sergey
> > University of South Florida.
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>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
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