I had compiled QE (7.0) with LibXC one year agou .... I did not try with last version ...
We had de-facto stoped QE usage, becouse from the version 7.0 QE suppot for MPI paralelization is non functional and even after a lot of hard work (trying multiple MPI versions + multiple compilers) we were able to make only serial version working .... QE compiles in MPI mode without errors but crashes during MPI usage .... >From this reason we had switchrd to CASTEP. CASTEP have LibXC inside its >source code, supports rSCAN an r2SCAN. And it does not need pseudopotential >library = generate pseudopotentials optimized for given functional on the fly >.... I will try to recompile QE again and let you know if it will work .... Generaly your error sounds like you use different binary for your test than the one, you had generated durig the build . I have no other explanation for what you see. Michal Husak ________________________________ From: chan yong keat <[email protected]> Sent: Sunday, December 17, 2023 8:53:50 AM To: [email protected]; Husak Michal Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc Hi Mr Michal Husak, I have problem install libxc 6.0.0 with the latest version of Quantum Espresso 7.2. I use gfortran compiler for both. The compilation proses I think is successful since there is no error message. But when using the iput_dft='scan', the output writes libxc is needed. For your info, I use the following command to configure QE with libxc: ./configure --with-libxc='yes' --with-libxc-prefix='/opt/libxc' --with-libxc-include='/opt/libxc/include' Is there any step I miss? Thank you. Regards, Yong Keat _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
