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 <nisid...@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 <vh261...@dal.ca<mailto: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<mailto:kazume.nishid...@gmail.com>, nisid...@iwate-u.ac.jp<mailto:nisid...@iwate-u.ac.jp> https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu/>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users <band_compressed.pdf>
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
