Hello, f03 works for libxc 4.3.4 and should work for the upcoming releases, but not for v5.0.0. Please see section 2.5.1 of the 'user_guide' in Doc folder on how to compile QE with v5.0.0 (especially the note for v5.0.0). Cheers, Fabrizio
On Tue, Nov 10, 2020 at 10:03 AM Christoph Wolf <wolf.christoph@qns.science> wrote: > Dear all, > > I am having some troubles compiling QE with libxc. I compiled libxc and it > ran a make check without issues. > > Then I run a ./configure without flags in QE and change the make.inc as > follows: > > DFLAGS = -D__DFTI -D__MPI -D__SCALAPACK -Duse_beef* -D__LIBXC* > IFLAGS = -I$(TOPDIR)/include -I$(TOPDIR)/FoX/finclude > -I$(TOPDIR)/S3DE/iotk/include/ > -I/opt/intel/compilers_and_libraries_2020.0.166/linux/mkl/include > *-I/opt/libxc-5.0.0/include* > LD_LIBS =* -L/opt/libxc-5.0.0/lib/ -lxcf90 -lxc* > > after make runs for some time I get the following: > > -6.6/q-e//FFTXlib -I/opt/QE/qe-6.6/q-e//LAXlib > -I/opt/QE/qe-6.6/q-e//UtilXlib -I/opt/QE/qe-6.6/q-e//FoX/finclude > -I../ELPA/src -c funct.f90 > funct.f90(40): error #7002: Error in opening the compiled module file. > Check INCLUDE paths. [XC_F03_LIB_M] > USE xc_f03_lib_m > ------^ > funct.f90(428): error #6457: This derived type name has not been declared. > [XC_F03_FUNC_T] > TYPE(xc_f03_func_t) :: xc_func03 > > and it aborts. I was wondering if anything is missing in my make.inc since > it seems to be looking for f03 (which seems to be the old flag for libxc > version 3.0)? > > Thanks a lot for your help! > > Chris > > -- > Group Leader "Theory of Quantum Systems at Surfaces" > IBS Center for Quantum Nanoscience > Seoul, South Korea > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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