[QE-users] SCAN functional in QE-6.5

[Fabrizio Ferrari]

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> 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>:
>
> 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>
> 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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