Plotting Molecular Orbitals with Quantum ESPRESSO [TUTORIAL]
Channel: Phys Whiz
Date: 2019-08-03

In this tutorial I describe the procedure to plot the Molecular Orbitals of a molecule or a crystal structure using the pp.x utility of Quantum ESPRESSO.

Step 1. First perform an scf calculation using the pw.x .

Step 2. Plot MOs using the pp.x utility and entering the following input in standard input using the terminal as shown in video.


If you have any questions/doubts/suggestions, leave them in the comment's section down below.

Hope you find it useful!

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