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

[Vahid Askarpour]

Hi Kazume,

I do not get spikes in the band structure either ( I use PBE fully-relativistic PSPs from PseudoDojo). It is the fatbands in which I get the spikes. My guess is there is a bug in the plotband.x code or I might be missing something here.

Thanks,
Vahid

On May 24, 2024, at 9:07 PM, Kazume NISHIDATE <nisidate at iwate-u.ac.jp> wrote:

CAUTION: The Sender of this email is not from within Dalhousie.

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.




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

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