Effective mass?

pymatgen
9

Just to add a couple more methods for calculating the effective mass:

Sumo

To calculate the band edge effective mass in sumo you need to run a band structure along a high-symmetry path and then use sumo-bandstats. The information on how to do this is:

  1. Generate the k-points along the high symmetry path: sumo-kgen — sumo 2.2.1 documentation

  2. Once you have done a DFT calculation using those k-points, you can extract the effective masses using: sumo-bandstats — sumo 2.2.1 documentation

amset

Alternatively, you can use amset which relies on Fourier interpolation of the band structure using BoltzTraP2. There are two options.

  1. Use amset eff-mass: This calculates the conductivity effective mass as defined here: https://www.nature.com/articles/s41524-017-0013-3

  2. Use amset plot band --stats vasprun.xml: This calculates the effective mass in the same way as sumo but using a band structure interpolated from a uniform calculation.

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