A blog about MIt and my research
About grad school.
Hello All, Sorry this one is a bit late, classes are really picking up. As part of my roles in the Kolpak Group, I am responsible for administration of all of our computational resources at MIT. We have one large 32 node cluster, with 16 processors/node as well as several other smaller clusters. We have…
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…
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…
Good morning all, Something that Quantum Espresso [pwscf] really bugs me is that it is annoyingly difficult program to generate a plot of the CBM or the VBM of a structure. This is something that programs like NwChem or GUASSIAN can do with a little switch. I created a little Python script that can generate…
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…
Updated version can be found here: https://blog.levilentz.com/?p=274 If you would just like to download this code to calculate the bandgap from the DOS, simply download these two files: 1 2 and run the python script in your quantum espresso directory. Continue reading for a description of how it works. Hello All! The past two weeks…
So first off, I apologize for not posting more often these past months: I was extremely busy with one of the most intense semesters of my life. To give you the highlights: Found Nemo Campus Shutdown Because of Shooter Scare Jaunted around to 5 major US Cities for Two Weeks Was a block away from…
The one class I absolutely hated while at SDSU was Comm 103, public communcations. Essentially it was a public speaking class; a class made solely to get awkward people in front of a room to talk about stuff they don’t care about. I did not hate it because I am bad/afraid of public speaking but rather because it was…
On Tuesday I start my second semester at MIT. Overall, it is shaping up to be a very difficult semester; I am registered for two classes and I will be listening (the MIT term for auditing) to another. In addition to this, I am going to attend two conferences and try to go to Vegas…