Hey guys
I am trying to simulate ZrS2 monolayer. Actually, I tried many times last week to get its band structure.
Bandstructure of 1*1*2 is different with 2*2*1. My question is how I am able to get same band structure?
I used GGA/PBE/DZP with ecut off 75Hartree and sampling 60.60.1 for my calculation.
Please look at my attached files and let me know what's wrong with my results.
Thanks in advanced.