[QE-users] K-Point Grid for Larger Crystals (Stephen Zhang)

[Marcelo Albuquerque]

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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