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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Further Extending the QE Module

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…

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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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Python Calculation of Bandgap from *.save directory

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…

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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…

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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…

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2014: A year in review

I know it seems like I say this a lot, but I really am going to make a better effort of updating this blog, but here we are again with a new blog post. Thanks for being patient, I hope to have some more technical blog posts up soon. Right now, I am sitting here…

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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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