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…

Continue Reading

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

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

Density of States Calculation

In my line of research, an important tool that we use is the so-called density of states of a system. This is a very important tool for detecting and predicting such properties of a system such as the band gap and other properties. One thing I hate doing is having to remember how to do…

Continue Reading