Using GPAW to perform basic DFT tasks in python

In this tutorial, Dr Sherif Abbas of RMIT focuses on using GPAW to do basic calculations on the desktop.

He shows you how to setup GPAW on your computer, create a new structure (we focus on small molecules here), set up a calculation, perform the calculation and analyse the results.

If you have Python installed, type this in your command line: pip3 install gpaw

This will install GPAW on your computer. So easy!

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Using GPAW to perform basic DFT tasks in python

Using GPAW to perform basic DFT tasks in python