* Installation [#bc49caf9] Here how to compile Quantum-ESPRESSO 6.3 on Mac using gcc and openmpi (I assume they are installed). 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] go to the QE directory $ cd qe-6.3 and type $ "DFLAGS= -D__FFTW -D__MPI" ./configure To build pw.x 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 Programs build can be found in the "bin/" directory.~ It may be useful to set paths to the utilities by setting, e.g., in ~/.bashrc ${PATH}=${PATH}:${HOME}/QE/src/qe-6.3/bin:${HOME}/QE/src/qe-6.3/PW/tools ** Running PW examples [#id965ae4] Go to PW/examples, read the README file to pick up the example of your interest. For instance, go to "example01" and type $ ./run_example then a set of PW calculations on Si, Al, and Ni will be executed. ** 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.