How to obtain the effective mass along the given KPATH?

AMSET
1

Hello, Alex

When I use “amset plot band --stats vasprun.xml” to get the effective mass, the results are usually along the default near VBM & CBM.
I’m wondering that how can I obtain the electron-hole effective mass along the K-PATH which is defined by the coordinates given by myself?

Best wishes

1 Like
2

You can use the --kpoints and --labels options to define a custom k-point path. See the docstring of amset plot band -h for more details.

E.g., to calculate the effective masses along Gamma - Z, you could do:

amset plot band vasprun.xml.gz --stats --kpoints '0 0 0, 0 0 0.5' --labels '\Gamma,Z'

Which gives an output like:

Hole effective masses:
  m_h: -0.122 | band 1 | [0.00, 0.00, 0.00] (\Gamma) -> [-0.00, -0.00, 0.50] (Z)
  m_h: -1.573 | band 2 | [0.00, 0.00, 0.00] (\Gamma) -> [-0.00, -0.00, 0.50] (Z)
  m_h: -0.521 | band 3 | [0.00, 0.00, 0.00] (\Gamma) -> [-0.00, -0.00, 0.50] (Z)

Electron effective masses:
  m_e: 0.038 | band 4 | [0.00, 0.00, 0.00] (\Gamma) -> [-0.00, -0.00, 0.50] (Z)
3 Likes
3

Thanks for your reply, it’s very helpful.