第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to build Quantum-ESPRESSO 7.3.1 on SQUID at Cybermedia Center, Osaka University.

First of all, make sure that the modules are loaded properly. In this tutorial, the following modules are used:

BaseCPU/2023

To load the above modules, type the following and/or add the following in ${HOME}/.bashrc:

module load BaseCPU/2024
module load BasePy/2024

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-7.3.1' --depth 1 https://gitlab.com/QEF/q-e.git qe-7.3.1

One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-7.3.1/q-e-qe-7.3.1.tar.gz

and untar

$ gzip -dc q-e-qe-7.3.1.tar.gz | tar xf
$ ln -s q-e-qe-7.3.1 qe-7.3.1

Configure and build †

QE †

In qe-7.3.1, execute the following

$ ./configure MPIF90=mpiifort --enable-openmp --with-scalapack=intel

Then 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