Installation

Let us suppose we are going to use Quantum-ESPRESSO 6.2.1 on a genetic platform, say, a Linux-based computer. Use Quantum-ESPRESSO 6.1, if you want to use the WEST code.

Prep

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

Download

Download qe-6.2.1 from gitlab and move it to the source directory (in the current example, $(HOME)/QE/src) or perform

wget https://gitlab.com/QEF/q-e/-/archive/qe-6.2.1/q-e-qe-6.2.1.tar.gz

Configure

Expand the source code, e.g.,

$ gzip -dc q-e-qe-6.2.1.tar.gz | tar xf -

and get q-e-qe-6.2.1. In the following this is renamed as

$ mv q-e-qe-6.2.1 qe-6.2.1

Build

Usually, we execute

$ ./configure

and edit make.inc and set the appropriate options. or 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

This is valid for our PC cluster, but can be applicable to other platform. If no error is issued, build pw by typing

make pw

Ohter 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

To install West, follow the instruction given in this page (note the link is for the latest one). y.

Specific platforms

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Last-modified: 2020-10-27 (火) 14:09:06 (2d)