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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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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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…

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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…

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Plotting the Density of States

In my previous post (https://blog.levilentz.com/?p=17) I outlined how to generate the DOS/PDOS data. In this post I will outline how to generate nice plots of the data. Once plotted, you can start doing visual interpretation of where the states are and what they mean for your system. Below is a quick youtube video of how…

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