Cube File Generation for Energy Range

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…

Continue Reading

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…

Continue Reading

Automatic Generation of Density of States Plot and Bandgap

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…

Continue Reading

Corrupted Projected Density of State Files

This is just a quick entry to describe an issue that I had with xmgrace and projected density of state files from PWSCF. As you may be aware, the majority of my research has to do with semiconductors, both organic and inorganic. While PWSCF, and Density Functional Theory in general, has issues with semiconductors, especially…

Continue Reading

That was a Semester

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…

Continue Reading

Shoot From the Hip

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…

Continue Reading

The start of another semester

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…

Continue Reading

Collect your Wavefunctions

This is a short post that is mainly just to solidify a mental note for myself: always collect your wavefunctions. When quantum espresso does a calculation, the wavefunction files that it generates can only be used in post-processing if you run on the same amount of processors. I.E. If you run four nodes with 16 processors apiece, you must…

Continue Reading

Online marketing done right

This morning started just like any other morning: a heathy bowl of cereal and a soy protein shake while checking my emails from the night before. The morning routine also includes bumping some of my favorite songs from YouTube or Pandora, etc. Well, this morning a particular favorite came on: Say Hey by Michael Franti…

Continue Reading