How to install Quantum Espresso in Ubuntu Linux

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving and ultrasoft).

http://www.pwscf.org/


Preparing system:

To install Quantum Espresso you need the following packages pre-installed.

build-essential, gfortran and fftw3-dev. For that open the terminal from

Applications --> Accessories --> Terminal and type in



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

For best performance it is better to use intel fortran compiler "ifort" instead of gfortran.

In that case you will need to install intel C++ compiler (icc) also.

The installation details of ifort and icc are given in the following link.

http://conquer-ur-computer.blogspot.com/2010/12/install-intel-fortran-c-ifort-icc-in.html

In this case you may also need to install liblapack-dev, fftw-dev

for that type into terminal the following...


sudo apt-get install liblapack-dev fftw-dev


Even with gfortran, if necessary you may install the above two.

Now Download Quantum-Espresso from

http://www.pwscf.org/download.php


Now go to the location where the file has been downloaded in the terminal by using cd. (Applications --> Accessories --> Terminal)

Eg: if it is on desktop, type in

cd Desktop

Now enter the following commands:

tar -xzvf espresso-4*.tar.gz


cd espresso-4*


./configure


make all


gedit ~/.bashrc

Now enter the following line at the end of the file..

export PATH=$PATH:/complete_path_to_espresso-4*/bin/

Now save the file and close.

Then type in terminal...

source ~/.bashrc

Thats all... Quantum Espresso is installed...


Hands-on Tutorial of Quantum Espresso, series of presentations providing both theoretical background information as well as practical help for calculations is also available.

Some more tutorials are available at

http://www.pwscf.org/wiki/index.php/Tutorials_and_Examples

PWgui

Prerequisites for PWgui are: Tcl8.5, iwidgets4 which you can install from terminal by typing in the terminal:

sudo apt-get install tcl8.5 iwidgets4

Later you should uninstall the previous versions of tcl, tk and iwidgets. To know the previous installed versions, run the following:

sudo dpkg --get-selections | grep tcl

then uninstall the particular version by typing in

sudo apt-get purge tclx.x

Here you should mention the version number (x.x) exactly which you want to uninstall

similarly for iwidgets also,

sudo dpkg --get-selections | grep iwidgets

then uninstall by typing in

sudo apt-get purge iwidgetsx.x

Be careful in mentioning the version number (x.x)

You can download the graphical user interface for Quantum espresso from the page:

http://qe-forge.org/frs/?group_id=10

The version of PWgui need not be same as that of espresso.

Download and extract the PWgui-x.x into espresso-x.x.x folder.

Now go into the folder and type in

./pwgui

Then you will see...

This requires XCrySDen to view molecular structures...
The installation instructions are here...

http://conquer-ur-computer.blogspot.com/2010/12/how-to-install-xcrysden-in-ubuntu-linux.html

Now add the path environmental variables:

gedit ~/.bashrc

At the end of the file type in:

export PATH=$PATH:/complete_path_to/espresso-x.x.x/bin

export PATH=$PATH:/complete_path_to/espresso-x.x.x/PWgui-x.x/

Then save it and close and then type in the terminal:

source ~/.bashrc

Please inform me whether this method works or not...

Cheers...........




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