* 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.
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