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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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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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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SCF files the Python Way

Hello All, Week two of my personal post-a-week challenge. I have been practicing automating my workflow and I have another quick script. Using my QE module that I talked about last week, I made a quick script that will develop the SCF, NSCF, DOS, and PDOS files. These are the files needed for a density…

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BoltzTraP Tutorial for Quantum Espresso

Hello from -15°C Boston! This is a tutorial that I feel needs to be made, especially as I have found not clear tutorial on this available for Quantum Espresso. I apologize for the brevity; in this tutorial I wanted to create a succinct guide on how to use BoltzTraP. Please note, I am not the…

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