[QE-users] Unfold.x colormap (6.6)

[William Hewett]

Hi all,

I'm using QE to calculate the band structure of rare-earth nitride
materials, currently looking at the effect of nitrogen vacancies and the
resulting states created. I'm running calculations on 3x3x3 (primitive)
supercells, then using unfold.x to process the results.

Unfold.x gives an output where each point (k,energy) also has a 'weight'
clearly this is zero where no states are present and non-zero where they
are present. My question is, what exactly is this weight? Some sort of DOS
for a single k-point?

i.e. in the image below most points in the VB (near 6 on the y-axis) are
quite dark, while some points in the CB (flat 4f bands near -1) are lighter
in color.

[image: image.png]

Kind regards,

Will Hewett
Post Doctoral Researcher
Victoria University of Wellington
New Zealand
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