Final Project: Si band structure using Quantum Espresso

Quick script run


In order to run the files you must have a user on Tamnun computer server. This guide refers only to QE on Tamnun and uses Linux commands. Please download the file package mk_project.tar and unpack it using the following command. This creates the following directories called TMP, PSEUDO and RUN. Login into your Tamnun account and unpack the tar file:

tar xvf mk_project.tar

Here you can find an automatic script and see the band structure output. Run it by entering the following command inside the RUN directory after unpacking the mk_project.tar:

sh ./


If you edit the file you can see:

#! /bin/bash

/usr/local/espresso/bin/pw.x < > si.scf.out

/usr/local/espresso/bin/pw.x < > si.bands.out

/usr/local/espresso/bin/bands.x < > si.bands.pp.out

/usr/local/espresso/bin/band_plot.x <<EOF






gnuplot si_bands.gnu

ghostscript si_bands.eps


The output is the band structure diagram. See the setup page step by step explanation on how to run this script manually.


Please check ".out" files after running in order to see posible reasons for failure. Also a file called "CHECK" is created when QE terminally fails, anyway we need to dig into out files.

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