* Installation [#kdaa06cf] Here how to compile Quantum-ESPRESSO 6.6 on sb100@Morikawa Group, Osaka University. First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used: load intel/2013.0.080 load intelmpi/4.1.0.024 To load the above modules, add the following in ${HOME}/.bashrc: module load intel/2013.0.080 module load intelmpi/4.1.0.024 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 [#xa889085] In the ${HOME}/QE/src directory, type $ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6 If "qe-6.6" is not specified, "q-e" is generated. One can also do $ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2 and untar $ tar jxf q-e-qe-6.6.tar.bz2 $ mv q-e-qe-6.6 qe-6.6 ** Configure and build [#u721ccac] *** QE [#naab0dcb] In qe-6.6, execute the following $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI' LAPACK_LIBS='-mkl=parallel' ./configure --enable-openmp Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc" -I$(MKLROOT)/include/fftw 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