[QE-users] SCAN functional in QE-6.5

[Fabrizio Ferrari]

I don't understand too. I have tried a couple of tests both with 'SCAN' and
with the explicit form 'MGGA_X_SCAN....' and they both worked in the same
way.
If your code has not been modified, there must be something very specific
to your input that causes the bug. I'll try to investigate more.
Cheers,
Fabrizio

On Tue, May 26, 2020 at 11:18 AM Sergey Lisenkov <proffess at yandex.ru> wrote:

> Hello Fabrizio,
>
> Your suggestion (input_dft = 'MGGA_X_SCAN MGGA_C_SCAN') worked.
>
> 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>
> 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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