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

[Kazume NISHIDATE]

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.

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> 2024/05/25 6:46、Vahid Askarpour <vh261281 at 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.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/