effmass
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lucydot
Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
In my use of `effmass` in a command line, the detection of effective masses in an electronic band structure sometimes fails. My purpose in the use of `effmass` is the...
Hi, I'm using effmass with FHI-AIMS inputs/outputs and I would like to extract the effective mass for specific segments. I am aware there is an option called "extrema.generate_segments" that performs...
Dear Lucy, I'm getting following error while using effmass for FHI-aims band structure calculation: ``` IndexError Traceback (most recent call last) Input In [8], in () ----> 1 mos2_mos2_hhh =...
Dear Lucy, I hope this message finds you well. I have a small question while I am using effmass. Please see the attached files. I actually would like to estimate...
Implement through Github Actions, using pylint. Also consider Black. Can follow the workflow used for ThermoPot (https://github.com/NU-CEM/ThermoPot).
Currently warning messages are printed to the user using `print` statements. There is a better way to do this, which would also allow users to suppress warnings if, for example,...
The label placements in the bandstructure plots are _ugly_. In some cases they obscure the axes. It would be nice to find a more attractive and sensible way to label...
The `extrema` module is feeling pretty clunky! An improvement might be to create a new `Bandstructure` class within `extrema.py`, with each of the functions in the module mapped to `Bandstructure`...
Hi Lucy, I have a problem when using your code for my DFT analysis. I can't select a certain segment when I prefer to calculate effective mass along some certain...
Is there a known pathway to use effmass with quantum espresso data? If not, is there any potential for this functionality in the future?
