A. Install Quantum Espresso

1. Day 1 (installation)

Install Quantum Espresso

(a) First of all, install the following basic software by typing

$sudo apt-get install build-essential fftw3-dev gfortran

(b) Then, install software to be used for graphical analysis. Type the following command and follow the instruction thereby appearing.

$sudo apt-get install xcrysden

$sudo apt-get install gnuplot

http://www.ks.uiuc.edu/Research/vmd/

and follow the instruction for installation.

(d) OPENMPI: This software enables you to use all the CPU cores available in your PC. Download VMD from the site

https://www.open-mpi.org/

and download the most recent version.

Download openmpi
$ tar xvf openmpi-3.0.0.tar.gz
$ cd openmpi-3.0.0/
$ ./configure --prefix=/usr/local/openmpi-3.0.0
$ make install
Then openmpi is installed at the directory indicated by prefix. Next, add the following two lines to your ./bashrc file, which is located at your home directory.
PATH=$PATH:/usr/local/openmpi-3.0.0/bin
export PATH
When you open the terminal window next time, you can use openmpi. Make it sure by typing
$which mpirun

There are several ways to prepare your computational environment in your laptop PC.

Use Materiapps.
Use virtual machine (VMware or Virtual Box) and install LINUX (ubuntu), where packages are to be installed.
Use your own way.

In this course, I focus only on "ubuntu" installed on "VMware".

(e) LAPACK: Download package from

http://www.netlib.org/lapack/

Unpack the tgz file using the command

$tar -xzvf

Then you will see a newly constructed directory lapack-3.7.1

$cd lapack-3.7.1

$cp make.inc.example make.inc

$make blaslib

$make lapacklib

$make tmglib

$sudo cp librefblas.a /usr/local/lib/libblas.a

$sudo cp liblapack.a /usr/local/lib/liblapack.a

$sudo cp libtmglib.a /usr/local/lib/libtmg.a

(f) Quantum Espresso: Download from the site

http://www.quantum-espresso.org/

and then

$tar -xzvf qe-6.1.tar.gz
$cd qe-6.1
$./configure --enable-parallel=no --enable-openmp=yes
$make all
$cd ~
Next, add the line

export PATH=$PATH:/home/username/qe-6.1/bin/

at the end of .bashrc located at the home. You can use it next time when you open terminal window.

(g) Wannier90: Download wannier90 from the site

http://www.wannier.org/

$tar -xzvf wannier90-2.1.0.tar.gz

$cp ./config/make.inc.gfort ./make.inc

$make

add the line to your .bashrc
export PATH=$PATH:/home/username/qe-6.1/bin/

Now you have installed the minimal environment.

Preparing ubuntu environment

Install VMware player (free) from http://www.vmware.com
Install ubuntu into VMware.
- Download ubuntu from https://www.ubuntu.com/desktop
- Use installer of VMware. Follow instruction appearing in a web site.