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lucydot / effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.
https://effmass.readthedocs.io/en/latest/
MIT License
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Effmass interface with ASE #24

Closed lucydot closed 3 years ago

lucydot commented 3 years ago

Interface effmass for use with Castep. As requested by Devendra Tiwari at University of Northumbria.

lucydot commented 3 years ago

I'm going to write an interface for ASE. ASE has a bandstructure object that can be initialised from Castep output. It means that ASE is added a dependancy to effmass (increasingly code fragility), but the benefit is that many other codes that interface with ASE will be able to use effmass (including quantum espresso #19).

It looks like occupancy data is not accessible through ASE (or printed out in the Castep .bands file) and so I will have to make a workaround using the fermi energy.

As part of this I should re-factor the code so there is a parent "Data" class. "DataVasp", "DataAims", "DataASE" would then inherit from this.

lucydot commented 3 years ago

This has been implemented in PR #32