* Installation [#udef7351] Here how to compile Quantum-ESPRESSO 6.4.1 on Laurel (System B) at Institute for Information Management and Communication, Kyoto University 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 [#p9a543c5] In the ${HOME}/QE/src directory, type $ git clone -b 'qe-6.4.1' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.4.1 If "qe-6.4.1" is not specified, "q-e" is generated. One can also do $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.3/q-e-qe-6.4.1.tar.bz2 and untar $ mkdir qe-6.4.1; tar jxvf q-e-qe-6.4.1.tar.bz2 -C qe-6.4.1 --strip-components 1 ** Configure and build [#lcf9ff6e] In qe-6.4.1, execute the following $ ./configure MPIF90=mpiifort CC=icc DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' FFT_LIBS='-lfftw3' --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