* Installation [#ne82b6f0] Here how to compile yambo with pw.x of Quantum-ESPRESSO (version 6.6) on smith@Morikawa Group, Osaka University. First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used: intel/2020.2.254 intelmpi/2020.2.254 python/3.8 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 [#ad51a413] 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 [#l46f08f6] *** pw.x [#m9491b4d] In qe-6.6, execute the following $ MPIF90=mpiifort \ DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' \ FFT_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm' \ LAPACK_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm' \ BLAS_LIBS='-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lm' \ SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm' \ BLACS_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_core -liomp5 -lpthread -lm' \ ./configure --enable-openmp The following option may be added to FFLAGS* in "make.inc" -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX Then type Furthermore, the following should be added (not to be overwritten) to IFLAGS in "make.inc" -I$(MKLROOT)/include/fftw Then type $ make pw *** Yambo [#z6b6ec85] According to the makefile $ make yambo ypp p2y $ make yambo The yambo, ypp, p2y commands may be installed in the YAMBO/bin directory.