I want to calculate 3d band structure with quantum espresso. I tried to do it, but I couldn't obtain it correctly. I think that my problem is due to kpoint mesh.
Hello!
Inside the PW folder of QE you'll find a lot of different examples of it's usage, including band structure plotting, you can check the README for more details.
You have to verify two main things:
- Is your band structure path correctly defined? You can use software's such as Xcrysden to get a correct path.
- Is your 'K_POINTS' flag correctly defined? You have to pay attention to which kind of coordinates you are using to select the appropriate flag. If you are using the ones obtained through Xcrysden for example, you should set it as 'crystal_b'. Check this section of the QE documentation for more details:
https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129
Also make sure that you have optimized convergence parameters for your structure, cut-off, kmesh, ..., before going to the bands calculation. Because if you don't it will affect your bands. Good luck!
Bruno.
Dear Sabike,
Why would you calculate 3d band structure? The projected density of states of 3d orbital seems to be enough for analyzing its behavior in a system.
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