[QE-users] Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5 errors

[Fabrizio Ferrari]

Hello,
libxc-5.1.5 version is very recent, while QE 6.4.1 and 6.6 versions are
not. Backward compatibility of QE with libxc is ensured (at least since
v4.3.4), but the opposite obviously is not (but 6.6 should work, maybe with
some limitations).
In QE 6.6 and later you should use -lxcf03, not -lxcf90, which I think is
not enabled anymore starting from libxc 5.1.1. However if you need some
more hints on libxc linking in QE you can have a look at 'Libxc library'
section in the user_guide of QE in the Doc folder.
Cheers,
Fabrizio

On Mon, Jul 19, 2021 at 3:51 AM Hong Tang <tanghong992 at gmail.com> wrote:

> Install QE 6.4.1 or QE 6.6 with Libxc.5.1.5   errors
>
> Dear QE master:
>
> The libxc.5.1.5 was installed correctly by our university HPC team.  I
> just want to install QE with this libxc.
>
> 1.     I try to install QE 6.4.1 with libxc.5.1.5, I meet errors, when I
> config QE by
> ./configure --enable-openmp --enable-parallel --with-libxc
> --with-libxc-prefix=/gpfs/opt/libs/libxc-5.1.5-intel
>  --with-libxc-include=/gpfs/opt/libs/libxc-5.1.5-intel/include
> The error:
> checking for library containing dgemm... -lmkl_intel_lp64
> setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core
> checking FFT...
> checking for libxc... no (-I/gpfs/opt/libs/libxc-5.1.5-intel/include
> -L/gpfs/opt/libs/libxc-5.1.5-intel/lib -lxcf90 -lxc)
> configure: error: Could not find required libxc library.
>
> 2.      When I try to install QE6.6 with libxc.5.1.5, I got the same error
> message.
>
> 3.    However, When I install QE6.2 with libxc.5.1.5, it was installed
> correctly. However,  I found the "  bands.x  "   can not run correctly,  it
> always says
> "    Reading data from directory:
>      ./Silicon.save/
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine pw_readschemafile (1):
>      xml data file not found
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> "
> although the file " data-file-schema.xml " is in the directory correctly.
>
>
> Please help me with this.
>
> Looking forward to your help soon.
>
> Best,
> Hong
>
>
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