[QE-users] Compiling QE 6.6 with libxc 5.0.0

[Fabrizio Ferrari]

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 at 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 at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201110/4ed64e15/attachment.html>