Installation

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

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

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

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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Last-modified: 2020-06-30 (火) 13:24:40 (40d)