[QE-users] libxc needed for this functional - QE bulid with libxc

[Husak Michal]

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 <outlook_B7041A20459D6918 at outlook.com>
Sent: Sunday, December 17, 2023 8:53:50 AM
To: users at lists.quantum-espresso.org; 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