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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Parallel Runscript with Parallel Jobs

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…

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Supercell Builder from QE Output

To download the new version of the QE.py code, click here: www.levilentz.com/Codes/QE.py Hello All, As I read about the new discovery of gravity waves at MIT (check it out: http://news.mit.edu/2016/ligo-first-detection-gravitational-waves-0211), I figured I could make myself feel a bit more impactful by adding into my QE module one other important feature. Recently I have been…

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Monitor Available Nodes

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…

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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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Parse Quantum Espresso Output File

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…

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Automatic Generation of Density of States Plot and Bandgap

Updated version can be found here: http://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…

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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…

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