[QE-users] Quantum Espresso with LibXC

[Johnson, Miles R.]

This worked, thanks Paolo and Takahiro!

-Miles

---Sender---
Miles Johnson
Applied Physics PhD candidate, California Institute of Technology
mjohnso7 at caltech.edu
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Takahiro Chiba <takahiro_chiba at eis.hokudai.ac.jp>
Sent: Sunday, September 4, 2022 1:00 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Quantum Espresso with LibXC

Hi Miles,

As Paolo pointed out, you need to use the same compiler. It seems that
you intend to use Intel compiler for QE, so you need to use it when
compiling libxc.

The procedure should be...
#####
tar -xf libxc-5.2.3.tar.gz
cd libxc-5.2.3
# Need to specify explicitly!
CC=icc FC=ifort ./configure --prefix=$HOME/libxc-5.2.3-static
make -j | tee make.log
make check
make install

cd ../
tar -xf q-e-qe-7.1.tar.gz
cd q-e-qe-7.1/
# Specify the location of compiled libxc and QE install destination
./configure --with-libxc=yes
--with-libxc-prefix=$HOME/libxc-5.2.3-static --prefix=$HOME/qe7.1
make all -j | tee make.log
cd test-suite
make run-tests-parallel | tee tests.log
cd ../
make install
#####

---Sender---
Takahiro Chiba
Master course student at CSE, Hokkaido University
takahiro_chiba at eis.hokudai.ac.jp
-----
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