[QE-users] Quantum Espresso 7.2 with LibXC 6.2.2

[Collins Nganou]

Hello everyone,

I am trying to install quantum espresso(QE) with Libxc-6.2.2.
Following the procedure in the user manual or the suggestion of "Paolo and Takahiro" posted Tue Sep 6 06:08:38 CEST 2022 I fail to overcome the error in QE configuration (see below).

Libxc-6.2.2 was installed will the following configuration: ./configure CC=nvcc FC=nvfortran  --prefix=/usr/local/libxc
and QE was: ./configure CC=nvcc FC=nvfortran --prefix=/usr/local/qe-7.2 --with-libxc=yes  --with-libxc-prefix=/usr/local/libxc/lib

I received the following error message:

grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
grep: /usr/local/libxc/lib/xc_version.h: No such file or directory
checking for libxc... no (-I/usr/local/libxc/lib/include -L/usr/local/libxc/lib/lib -lxcf03 -lxc)
configure: error: Could not find required libxc library.

I check the CMakeLists.txt  of QE, in principle it should detect the version of libxc-6.2.2 at the line
   else()
        message(FATAL_ERROR "Failed to find Libxc package (>=5.1.2) with Fortran enabled.")
   endif()
of # LIBXC

I am looking for any suggestions thank you.


Albert Collins, PhD
Cape Breton University





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