Re: [QE-users] SCAN functional in QE-6.5

Sergey Lisenkov Tue, 26 May 2020 02:16:01 -0700

Hello Fabrizio,

Your suggestion

26.05.2020, 10:36, "Fabrizio Ferrari" <ferrariruffino...@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 <proff...@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...@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 <proff...@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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Re: [QE-users] SCAN functional in QE-6.5

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