Hello Everybody,
I have done bandstructure calculation for 221MoS2 Monolayer. But it shows linear lines in the structure. How to rectify this?
Zero Curvature in the band structure for 221 MoS2 monolayer. I attached the band strucure. And I zoom the structure also. Please kindly rectify this problem
The bandstructure calculation requires four major steps: a relax calculation, a dense nscf (or scf if you are adventurous) k-point calculation, a bands calculation, finally followed post-processing with bands.x and plotband.x if you desire. I will go over these, however I will be plotting the bandstructure with a custom python script that you can customize on your own.
In this tutorial I will be using an example from my ongoing research: zirconium phosphate. The unit cell is about the same size of silicon so you should be able to run it on your laptop, but it is a bit more interesting as it has three different elements and a whole lot of electrons. It also is not well studied, so the band structure can’t look too bad.
Hello dear Mr.Subramani,
I have a same problem and I wonder if you could find the answer or not?
Hello dear Niloufar
Yes, I increase the k path after that get good band curvature
Can you please tell how we can magnify the band diagram? (quantum espresso)
Hi Thangavel Subramani , by increasing the k path, do you mean the number of k points? I'm using 10 for number of k points (high symmetry points) and getting straight lines too. Thank you for your reply.
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