Installation †Here how to compile Quantum-ESPRESSO 6.3 on "sekirei" (system B) of ISSP, The University of Tokyo is described. 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-6.3' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3 Configure and build †Execute the following $ ./configure -enable-openmp=yes --with-elpa \ BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \ SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 \ -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmpi' \ FFT_LIBS='-I ${MKLROOT}/include/fftw -lmkl_intel_lp64 \ -lmkl_intel_thread -lmkl_core -liomp5 -lpthread' \ IFLAGS='-I../include -I ${MKLROOT}/include/fftw/' and $ sed -i 's/\-D__FFTW/\-D__FFTW3/g' make.inc 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 In the case of SternheimerGW type $ make SternheimerGW |