[QE-users] Compiling QE with libxc support

[mkondrin]

Hi, Fabrizio,

Thank you for your reply, I have follow your suggestion but with no 
avail. The compilation stopped with a message :
  cannot find -lxcf03

Sincerely yours,
Mikhail Kondrin

On 30.12.2020 17:30, Fabrizio Ferrari wrote:
> 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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>
>
> _______________________________________________
> 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