Installation

Let us suppose we are going to use Quantum-ESPRESSO 6.2.1 (if you would like to use the WEST code, use Quantum-ESPRESSO 6.1). See the link page how to compile Quantum-ESPRESSO on sekirei@ISSP, UTokyo. See this link page how to compile QE on smith@Morikawa Group.

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. For convenience, I prepare a script ("run_configure.sh"), which looks like

#!/bin/sh
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).

Obtaining pseudopotentials

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

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

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Last-modified: 2019-12-10 (火) 09:31:55 (15h)