Code: Quantum Espresso
This page is under construction during the ICME Class (Spring 2017)
To report bugs, problems or to make comments please use the discussion tab above.
Getting started for new users
(c.f. general information on the material models at the electronic scale)
Download Quantum Espresso here.
Input files required to run Quantum Espresso
To run Quantum Espresso, all you need is a pseudopotential and an input script.
Here is an example input script: File:Qe.input.txt
How to run Quantum Espresso
Sample Run with Aluminum
This input file was run using Quantum Espresso using the command
pw.x <scf.in> scf.out& (using only one processor) mpirun -np 4 pw.x <scf.in> scf.out (using 4 processors)
In the below input file, the directory to pseudopotentials needs to be specified (in this case LDA pseudopotential, Al.pz-n-rrkjus_psl.0.1.UPF is used )Download here.
Another example: Generating a Volume-Energy Curve
Source Codes of the Scripts
To see a script click on the link. To download right-click on the link and select "Save Link As".
Rasmol source code and documentation for this simply molecular viewer available at rasmol.org
The general workflow for running DFT simulations using Quantum Espresso is illustrated in the figure below: