- #1
Samisdabes
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- TL;DR Summary
- I am attempting to use python to calculate the gradient of the bandstructure for the 3 bands in the valence band for a bandstructure, at a discrete set of points and then plot them in a histogram to get the electron momentum density curve. However I have problems.
I have included the resulting histogram that emerges when I do this procedure and it does not look as expected. I am using CASTEP and have read the .bands file as a txt file into python where i have extracted the relevant data.
