Hi there, Stephen. I do not know if I got your point, but the k-grid does not depend on the atomic basis. It depends on the crystal lattice itself.
In QE you can define the Monkhorst-Pack k-point sampling by just setting the option automatic after the card K_POINTS ( https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1129). But a good point to notice is knowing if your system is metallic. If so, try to put smearing in your calculations. I think the Fermi energies will be different, as will be your graph. PS.: I found a work (DOI: 10.1103/PhysRevB.97.235416) where they used a k-grid of 10x10x10 for the primitive unit cell. Best of luck. * Marcelo Albuquerque* * Ph.D. Student* * Physics Institute (IF-UFF)* *Universidade Federal Fluminense (UFF)* * Niterói/RJ - Brazil*
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