第一原理分子動力学プログラム STATE Senri Wiki

Installation †

Here how to compile Quantum-ESPRESSO 6.6 on sb100@Morikawa Group, Osaka University.

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

• intel/2021.2.0
• intelmpi/2021.2.0 To load the above modules, add the following in ${HOME}/.bashrc:

module load intel/2021.2.0
module load intelmpi/2021.2.0

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-6.6' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.6

If "qe-6.6" is not specified, "q-e" is generated. One can also do

$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-qe-6.6.tar.bz2

and untar

$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6

Configure and build †

QE †

In qe-6.6, execute the following

$ MPIF90=mpiifort DFLAGS='-D__OPENMP -D__DFTI -D__MPI' LAPACK_LIBS='-mkl=parallel' ./configure --enable-openmp

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