[QE-users] [SUSPECT ATTACHMENT REMOVED] QE 6.5 - Plotting Fatbands using projections from projwfc.x in Noncollinear, SOC system

[Rishi Bhandia]

Dear QE Users,

I have attempting to produce a “Fatbands” plot to understand the orbital contributions to the bands in the material I’m studying.
I’m completing a non-collinear, spin-orbit coupled bands calculation using pw.x, using bands.x to produce the bands and then projwfc.x to get the projections onto the bands. However, when I try to use bandplot.x to produce the actual plots, I get an error

"file with projections not compatible with bands”

Looking at the plotband.f90 code, this suggests that nbnd != nbnd_rap and nks != nks_rap, but quick grep shows otherwise:

./bands.out: &plot nbnd=  60, nks=    53 /
./bands.out.rap: &plot_rap nbnd_rap=  60, nks_rap=  53 /

Does anyone have any insight into what I could be doing wrong?

I’ve attached my bash script that I’ve modeled off of Christoph Wolf’s to show what I am doing.

Thank you,
Rishi Bhandia
Graduate Student - Johns Hopkins University


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