[QE-users] Compiling QE with libxc support

[Fabrizio Ferrari]

Hello,
did you check the notes in section 2.5.1 of the user_guide (Doc folder)?
WIth version 4.3.4 is better to use the flag -lxcf03 for the headers in
make.inc.
Cheers,
Fabrizio

On Wed, Dec 30, 2020 at 1:01 PM mkondrin <mkondrin at hppi.troitsk.ru> wrote:

> When I have tried another way (editing make.inc file after simple
> ./configure) make command stops with error:
>
> /usr/lib//libxc.so: undefined reference to `xc_erfcx'
>
> So it seems to be a fault of libxc.
>
> Sincerely yours,
> Mikhail Kondrin
>
> On 30.12.2020 14:54, mkondrin wrote:
> > Dear QE developers and users,
> >
> > I have tried to compile QE with libxc support but have failed.
> >
> > libxc (4.3.4) was configured and 'make installed' with
> > ./configure --enable-shared=yes --prefix=/usr/lib
> >
> > in /usr/lib all required libraries are present:
> > $ls /usr/lib/libxc*
> > /usr/lib/libxc.a      /usr/lib/libxc.so.9.0.0* /usr/lib/libxcf90.so.9@
> > /usr/lib/libxc.la*    /usr/lib/libxcf90.a /usr/lib/libxcf90.so.9.0.0*
> > /usr/lib/libxc.so@    /usr/lib/libxcf90.la*
> > /usr/lib/libxc.so.9@  /usr/lib/libxcf90.so@
> >
> >
> > QE (6.5.0) was configured with command:
> > ./configure --with-libxc --with-libxc-prefix=/usr/
> > BLAS_LIBS="-lsatlas" LAPACK_LIBS="-lsatlas"
> >
> > but complains and exits with the message:
> >
> > checking for libxc... no (-I/usr/include -L/usr/lib -lxcf90 -lxc)
> > configure: error: Could not find required libxc library.
> >
> > I could not figure what went wrong.
> >
> > Thank you in advance for any suggestions.
> >
> > Sincerely yours,
> > Mikhail Kondrin
> > _______________________________________________
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>
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