[QE-users] SCAN functional in QE-6.5

[Fabrizio Ferrari]

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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