Quantum Espresso

How to install Quantum Espresso under Ubuntu

This is a self-guided tutorial on how to install Espresso and Wien packages to do Density Functional Simulations on Ubuntu machines.Install some basic packages using sudo apt-get or search those packages and install them under System -> Synaptics: build-essential - compilers for gcc, etc.

fftw-dev - Fast Four Transform

fftw3-dev - Fast Four Transform (different from previous version, may need to install both)

gfortran - Fortran coding for espresso

    libblas-dev 

or you can do

sudo apt-get install build-essential

sudo apt-get install liblapack-dev

sudo apt-get install libblas-dev

sudo apt-get install fftw-dev

sudo apt-get install fftw3-dev

sudo apt-get install gfortran

Install & configure espresso

Go to http://www.quantum-espresso.org/download.php

Download and install espresso-4.1.tar.gz in a local directory (ie. home directory) Changing to *.gz to *.tar file using

      tar xf espresso-4.1.tar.gz

Go to espresso-4.1 directory, and configure espresso:

1 ./configure

2 make all

3 sudo make install

Modify environmental variable PATH in ~/.bashrc, add the following line so that you can run and search for espresso files export PATH=/home/chen/Documents/espresso-4.1/bin:$PATH

Go to /espresso-4.1/bin, and run an example ./pw.x

        ./run_example