* Installation [#bc49caf9] Here how to compile Quantum-ESPRESSO 6.3 on smith@Morikawa Group, Osaka 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 [#h4286120] In the ${HOME}/QE/src directory, type $ git clone -b 'qe-6.3' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3 If "qe-6.3" is not specified, "q-e" is genearted. ** Configure and build [#n0b015a3] Execute the following $ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__FFTW3 -D__MPI -D__SCALAPACK' FFT_LIBS=-lfftw3 SCALAPACK_LIBS='-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64' ./configure --enable-openmp The following option may be added to FFLAGS* -xSSE4.2 -axCOMMON-AVX512,CORE-AVX512,CORE-AVX2,CORE-AVX-I,AVX 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 To install the latest version of the yambo, I did the following (there may be smarter way though...) Download the yambo tarball in the top directory of QE as $ wget https://github.com/yambo-code/yambo/archive/4.4.0.tar.gz and expand it $ tar zxvf 4.4.0.tar.gz then make a symbolic link as $ ln -s yambo-4.4.0 YAMBO and type $ make yambo ** Obtaining pseudopotentials [#q4d77794] 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.