Band Structure with wien2k ( TiC example )

The WIEN2k package is a computer program written in Fortran which performs quantum mechanical calculations on periodic solids. It uses the full-potential augmented plane-wave and local-orbitals [FP-APW+lo] basis set to solve the Kohn-Sham equations of density functional theory.
Band structure give a visual image of band gap, conduction and valence band. direct and indirect band gap can be differentiated visually from band structure diagram.
Band structure for tic is calculated with simple gga and lda the simulation are carried out for titanium carbide the example is given in the user manual of wien2k.

[@belkilaliwalid8982]

thank you sir

[@easyedu1]

Most welcome

[@davidlima2982]

Great video Thanks man, I was having a little issue with obtaining the band structure but I believe that now it should work

[@easyedu1]

You are most welcome

[@davidlima2982]

@@easyedu1 just a question. You need to calculate DOS and El. Dens. before the band structure or you can calculate it in the first place?

[@besmaberrezoug5391]

Thank you

[@easyedu1]

You are most welcome

[@inamwani8780]

Sir i m missing the view structure option

[@easyedu1]

Search in the videos of this channel "how to install xcrysden for wien2k, after installing xcrysden you will be able to view structure

[@user-dg6mk9so9k]

Thank you, please add other examples

[@easyedu1]

you are most welcome will work on other examples

[@hriplatirovian2799]

where can I read the character of the wave functions between neighbors at the 1st eigenvalue for the Gamma and X k-points ?

[@shivendrakumargupta845]

What should be the maximum range of "size of heavier atom"(jsize)used in case.insp file in WIEN2K to plot projected band structure for band inversion?

[@yum5685]

Thank you. If my system is with SOC, should I execute 'x lapwso -up' between 'lapw1 -band' and 'x lapw2 -band'? I realy know little about that.

[@shahidikamrani7301]

what about other compounds like shandite etc ..what necessary changes we need to do in calculation

[@easyedu1]

you can do a lot you can change the different parameters and generate different structures but you will also need a stable structure for calculations , you can generate quantum dots 2d and 3d structures and hetero-structures and calculate their optical electronic and structural properties.

[@meriemmohamed7638]

Merci شكرا

[@sajidsaikia1732]

Sir where I can get this software