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 ./run.sh

 

If you edit the file you can see:

#! /bin/bash

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

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

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

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

8

6.2

si_bands.dat

si_bands.out

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.

Debugging:

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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