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).

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).

Configure

Expand the source code, e.g.,

$ gzip -c q-e-qe-6.2.1.tar.gz | tar xvf -

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

Download (pseudopotential)

One also needs pseudopotentials for the calculations. Here is a list of sites for the pseudopotentials

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

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Last-modified: 2019-01-08 (火) 22:42:37 (8d)