Dear Vahid Askarpour, I tried to plot the band using your input files. I attached the band figure I just calculated along the path of M to K with 100 k points.
My plot is just a band plot and not the 'fat' one but can't reproduce the spikes of your figure. I used the SSSP pseudo potentials, "Mo_ONCV_PBE-1.0.oncvpsp.upf” for Mo and "s_pbe_v1.4.uspp.F.UPF" for S. So the difference of the pseudo potentials may cause these spikes.
band_compressed.pdf
Description: Adobe PDF document
> 2024/05/25 6:46、Vahid Askarpour <vh261...@dal.ca>のメール: >> >> 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 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/
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