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• QE_tutorial/install_mac へ行く。
  • 1 (2019-12-12 (木) 17:50:05)
  • 2 (2019-12-12 (木) 18:14:29)
  • 3 (2020-06-30 (火) 13:24:40)

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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.

Obtaining pseudopotentials †

One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.

• SG15 ONCV and Pseudo Dojo (normconserving)
• GBRV pseudopotentials (ultrasoft)
• Quantum-ESPRESSO pseudopotential page
  (pslibrary is recommended and indeed accurate, but large cutoff energy is necessary in many cases)
• OPIUM (normconserving)
• NNIN/C Pseudopotential Virtual Vault

Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.