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...@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
<mailto: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 <mailto: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 <mailto: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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