Hello, at present the scan0 functional is usable only by CP code. For some reasons the call to 'errore()' which is present in 6.3 and 6.4 has been removed in 6.5, but still the EXX calculation is not performed by PW. Some changes will be introduced in the near future to facilitate the use of libxc functionals with extra parameters (so also HYB ones) and scan0 should become usable in PW too. Best regards, Fabrizio
On Fri, Feb 7, 2020 at 5:15 PM Chunyi Zhang <tun04...@temple.edu> wrote: > Hi all, > I met with some problems when I try to run SCAN0 SCF calculation with > QE6.3, QE6.4 and QE6.5. > > When I use QE6.3 and QE6.4, I get the CRASH information "wrong igcx and/or > igcc". I noticed, in Modules/funct.f90, when imeta==6 (which is for scan0), > it call errore('tau_xc', 'wrong igcx and/or igcc', 1). Does it mean that > QE6.3 and 6.4 can not run SCAN0. > > When I use QE6.5, I get an output file tells me that SCAN0 has been turned > on. But it does not conduct the real EXX calculation. > > Could anyone give me some help please? > > Attached is my QE6.5 SCAN0 input and output file. > > Best Wishes! > ANNA ZHANG > _______________________________________________ > 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
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