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1. Install software

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

  1. Use Materiapps.

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

  3. Use your own way.

I recommend you to follow both 1 and 2 if you are not so familiar with computers.

What can we do with Materiapps?

By clicking "tryout applications" in Materiapps, you are lead to the introduction page. You can see the video indicating how to start Materiapps Live and how to use a package "Tapioca", with which to analyze your input and output files. In addition, you will find many packages in the web site indicating that this is a portal site.

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Using the computational environment provided by Materiapps Live, you can easily start learning. The easiest way will be to use the USB memory for Materiapps Live; you can see the video for instruction.

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Some of the packages are already installed, but most of them require your effort to install. Installation is, in general, not so difficult. But there may be cases that require certain level of knowledge on LINUX, but do not worry about it: You might solve the problem by using the apt command.

ex) sudo apt-get install openmx

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In addition, let us install the followings:

  • build essential, gfortran, fftw3-dev

sudo apt-get install essential

sudo apt-get install gfortran

sudo apt-get install fftw3-dev

  • vmd

Visit the site

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

and follow the instruction

  • 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-3.6.1

    • cd lapack-3.6.1

    • 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

Preparing ubuntu environment

  1. Install VMware player (free) from http://www.vmware.com

  2. Install ubuntu into VMware.

  3. Install Quantum Espresso

(a) From terminal of ubuntu type

sudo apt-get install quantum-espresso

Then, version 5.1 of Quantum Espresso (QE) is available.

(b) Install also xcrysden and gnuplot by typing

sudo apt-get install xcrysden

sudo apt-get install gnuplot

  For the steps 1 and 2, you can see youtube videos (shown below) for detailed instruction.

We will used this software

Now you have installed the minimal environment.

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