Dear Alex,
AMSET deformation potential calcilation result shows the kpoints for CBM as : Conduction band minimum:
- band: 33 k-point: [ 0.45 -0.45 0.00 ]
- deformation potential:
[[ 1.12 0.93 0.64]
[ 0.93 1.12 0.64]
[ 0.64 0.64 1.89]]
On the other hand the electronic band structure calculation results:
Band Character: Indirect
Band Gap (eV): 1.4021
Eigenvalue of VBM (eV): 2.7890
Eigenvalue of CBM (eV): 4.1911
HOMO & LUMO Bands: 32 33
Location of VBM: 0.000000 0.000000 0.000000
Location of CBM: 0.000000 0.000000 0.482759
There is a mismatch in kpoints for CBM from the two results.
Can you please suggest what to do to get the correct result?