Installation †Here how to compile Quantum-ESPRESSO 6.8 on ohtaka at ISSP, the University of Tokyo. First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used: intel_mkl/2020.4.304 Here I assume that the following compilers are used: intel_compiler/2020.4.304 intel_mpi/2020.4.304 Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g. $ mkdir -p QE/src $ mkdir -p QE/pseudo $ mkdir -p QE/out Obtaining the code †In the ${HOME}/QE/src directory, type $ git clone -b 'qe-6.8' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.8 If "qe-6.8" is not specified, "q-e" is generated. One can also do $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.8/q-e-qe-6.8.tar.bz2 and untar $ tar jxf q-e-qe-6.8.tar.bz2 $ mv q-e-qe-6.8 qe-6.8 Configure and build †QE †In qe-6.8, execute the following $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' IFLAGS='-I$(TOPDIR)/include -I../include/ -I/opt/intel/mkl/include -I${MKLROOT}/include/fftw' ./configure --enable-openmp Then type $ make pw Other programs can be found by just typing $ make I usually build PW as well as PP by typing $ make pw pp If you like to perform phonon calculations do $ make ph |