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. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > , > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users