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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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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