A blog about MIt and my research
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…
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…
Hello All, Just wanted to make a quick note if you are having issues compiling QE-gpu with GCC 5+ and CUDA 7.5 (CUDA 8.0 should support GCC 5+). I have been testing this now, and it does appear that CUDA works with GCC 5+ and QE despite the claimed incompatibility with GCC 5+. In order…
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…
Hello All, Welcome to another post in my publishing my work in my perpetual pursuit of get better at coding in the object oriented (OO) coding paradigm and its application(s) to computational material science. Recently I have been working on iOS app development, and it is amazing how important it is to understand OO coding…
Hello All, Just a quick update that you might find interesting. I have just made this python script that will calculate the bandgap of your system from the *.save directory of a QE calculation. This is pretty straightforward and was created mainly for the new users of this wonderful world of computational material science. If…
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…
In my previous post (https://blog.levilentz.com/?p=17) I outlined how to generate the DOS/PDOS data. In this post I will outline how to generate nice plots of the data. Once plotted, you can start doing visual interpretation of where the states are and what they mean for your system. Below is a quick youtube video of how…
In my line of research, an important tool that we use is the so-called density of states of a system. This is a very important tool for detecting and predicting such properties of a system such as the band gap and other properties. One thing I hate doing is having to remember how to do…