A blog about MIt and my research
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…
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…
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….
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…
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…
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…
Hello All, This probably should have been one of my first tutorial posts, but it is worth rehashing now. As many of you will be running on large many processor systems, tuning your runscript is hugely important for a couple reasons: Proper scaling of codes Proper use of Computational Resources Proper use of your time…
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, 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…
Hello All, Sorry for the large delays between updates to this blog. I have been really busy with school, and I will make it a habit to write a weekly blog post from here on it. I just added a calendar event to remind me next week. I have been using python for a while…