Github with Quantum Espresso Scripts

Hello All, As those who know me in person are aware, I will be defending my thesis here in March and will be leaving MIT in June. I started this blog as a way to keep track of my own research advancements and I have been blown away by how much help it has been…

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Extending QE to read Avogadro Files (cml files)

A large part of computational material science is simply visualizing the input and output of our calculations. I use a variety of tools to do this including VESTA and Avogadro. While both have their strengths and weaknesses (VESTA is great for making publication-quality images, for example), Avogadro is very simple to use and quickly visualize…

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Quantum Espresso Charge Density Backup

In the past couple of months, we have been actively developing a machine learning method to learn charge-density functionals. We have developed this to map charge-density to a property of interest (such as the band-gap or some other property of interest). We are very excited about this code and I will be updating this site…

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A fix to the QE module

tl;dc: I have fixed an error in the QE module. Check out the new version here: http://www.levilentz.com/Codes/QE.Index.py Hello All, As you know, I have been working on and constantly expanding my QE module as I need to. You can read about it here, and here, and here. I started it about a year ago when…

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Combined Band Diagram and pDOS

Hello All, I wanted to provide another update on creating those cool plots that have both the band diagram with a cool pDOS plot next to it. This guide will build upon my previous guides that you may have found helpful. Check out my guide on pDOS plots here and my band diagram plot here….

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Band Diagram Tutorial for Quantum Espresso

Hello, In this tutorial we will go over how to perform a band structure calculation in Quantum Espresso and then how to plot it in python. This tutorial assumes you use the following things: Quantum Espresso 5.3+ xcrysden python3.4+ Matplotlib Numpy The python requirements will only be if you want to use the plotting tools…

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Another pDOS Plotter

tl;dr: This python script generates many subplots based on a directories file. Download it here: DOS.Layered.zip Hello All, If you come here often for tutorials you may have seen some brief write ups on how to use dos.x and projwfc.x to generate pDOS data (here) or my python script to automatically generate a pDOS plot…

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Integrated Charge Density from Cube File

Hello All, I hope you are starting to enjoy summer as much as I am. This is a quick tutorial on how to read a cube file into a numpy array in python and integrate it. This was born out of a very unique problem I am having right now involving adding electrons to a…

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