* Installation [#dc488e5c] Here how to compile Quantum-ESPRESSO 6.4.1 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 [#jba73741] In the ${HOME}/QE/src directory, type $ git clone -b 'qe-6.4.1' --single-branch --depth 1 https://gitlab.com/QEF/q-e.git qe-6.4.1 and in the top directory (qe-6.4.1), download the patch (backports-6.4.1.diff) and apply it as $ patch -p1 backports-6.4.1.diff ** Configure and build [#u6682626] 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 ** Obtaining pseudopotentials [#b1cd7b4a] One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found. - [[SG15 ONCV>http://www.quantum-simulation.org/potentials/sg15_oncv/]] and [[Pseudo Dojo>http://www.pseudo-dojo.org/]] (normconserving) - [[GBRV pseudopotentials>https://www.physics.rutgers.edu/gbrv/]] (ultrasoft) - [[Quantum-ESPRESSO pseudopotential page>https://www.quantum-espresso.org/pseudopotentials]]~ ([[pslibrary>https://dalcorso.github.io/pslibrary/]] is recommended and indeed accurate, but large cutoff energy is necessary in many cases) - [[OPIUM>http://opium.sourceforge.net/]] (normconserving) - [[NNIN/C Pseudopotential Virtual Vault>http://nninc.cnf.cornell.edu/]] Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.