Choosing and Providing the HIGH SYMMETRY POINTS for BANDSTRUCTURE Calculation - QUANTUM ESPRESSO

In this tutorial I show you guys, how to select and provide high symmetry points for bandstructure calculations in Quantum ESPRESSO.
Hope you find it useful!
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[@ams.s6098]

How can I put High symmetry points in burai for TiO2

[@priyankaroy6804]

Please add a video on calculation of optical properties such as transmittance, reflectance and absorption. Thank you for making such videos 🙏.

[@mohibmohib6442]

I always noticed that the points (111) became (kx=ky=kz=pi/a) and X(011) becam (Kx=Ky=pi/a , Kz=0) and Г(000) became (Kx=Ky=Kz=0) Is there a rule for transferring them..? please

[@johnconrad4439]

Hi its me again. What does the number under nk mean? Can i use a smaller value for example, 10 instead of 20?

[@PhysWhiz]

Hi! nk is the no. of points between the two hi gh symmetry points that you provide. Higher this number is, smoother will be your bandstructure.

[@anirbandas2602]

is it possible to calculate elastic tensors C11 etc.. by Burai?

[@Dark-tk9xu]

Can you upload a tutorial for band structure calculation using hybrid functionals (HSE06) in QE?

[@saranshamohanty3207]

hi.thanks !! one question ..how to choose high symmetry points for heterostructures, / new structures.. plz tell

[@soumyakannoth1]

Am trying to create a band structure for wurtzite structure. when i googled it ,the high symmetry path is A L M G(gamma) A H K G. here in the bravais lattice (ibrav =4) the path showing is different. Am not able to find the reciprocal values of these in google. How i can get that?

[@PhysWhiz]

Here they are: lamp.tu-graz.ac.at/~hadley/ss1/bzones/hexagonal.php

[@soumyakannoth1]

@@PhysWhiz OK..i want to consider these values for my high symmetry points and these wanna arrange like as i mentioned above(high symmetry path) , right?

[@soumyakannoth1]

sir one more question. I am very new to QE as well as burai. I think in QE we need to create an input file that is somewhat difficult while considering that method. but here it is very simple we need not bother that much about it. so while including burai in a research paper is it will be acceptable????

[@PhysWhiz]

@@soumyakannoth1 Yeah, these should be okay. I used these for my research article on ZnS (wurtzite) too. Just make sure you set the correct setting in QE corresponding to Reciprocal or crystal coordinates. I don't remember but I think I made a mistake in the video while setting the units. So make sure you do it correctly. Also, a good way to check if the results you are getting are correct or not, just compare your bandstructure with that of literature, and it should match perfectly if you did things correctly.

[@PhysWhiz]

@@soumyakannoth1 Yeah, creating an input file for QE, directly by hand is a nightmare. I think BURAI, simplifies the procedure a lot. You just need to make sure that the input file that BURAI generates is consistent with what you want to do, as there might be bugs in BURAI. So, always check the input file that it created, if it is exactly what you intended it to be like. I think it should be okay to reference BURAI in a paper. I have referred it thrice, till now, i suppose, especially because it offers features for modelling supercells, slabs etc, which are not available in a lot of other softwares.

[@doexperiment6698]

What really mean to say high symmetry points?

[@abdullahalfayed2879]

I have a question: yeah wrf!!!!!!!!!

[@tahirakhan5842]

I want to learn it from very basics. I am working on interfaces, I feel difficulty in analysis of the zones and orbital states wrt to fermi level. Any book or youtube guide?

[@PhysWhiz]

Kittel's Solid State Physics or David Sherrill's Intro to DFT

[@tahirakhan5842]

@@PhysWhiz Thank you

[@jeetbrahma5831]

Thank you

[@mdarifulislambabu2354]

How to find parity from band structure?