[QE-users] ML-MoS2 fatbands: two questions/bugs

[Vahid Askarpour]

Dear QE community,

Following the PP/examples/projected_bands_example for Pt, I have plotted the fatbands of ML-MoS2 with QE-7.2 and attached here. I have used both ibrav=0 and ibrav=4 with the same outcome. I have two questions:

1. In the attached Mo_d-bands.png, there are spikes in the plot along K-G and M-K. Does anyone know how to eliminate them without manually editing the data?

2. The sum of all the weights are around 1 for most k-points but for some k-points, it is even up to 1.45. Does anyone know why the weights for some k-points are so high?

Thank you,
Vahid

Vahid Askarpour
Department of Physics and Atmospheric Science
Dalhousie University
Halifax, NS
CANADA

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