[QE-users] SCAN functional in QE-6.5

[Lorenzo Paulatto]

> 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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>             ,
> 
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>     ,
> 
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-- 
Lorenzo Paulatto - Paris