Hi Everyone, I just wanted to ask about the sort of k-point grids one would use for larger crystals (about 20 basis atoms). I've tried experimenting with different k-point densities with the crystal Co3Sn2S2 (7 basis atoms), and found that increasing the k-point grid density for scf calculations did not change my fermi energy or total energy by much (the difference in fermi energy between a 2x2x2 and a 16x16x16 grid was about 0.05eV). I've attached a graph that shows the change in fermi energy with respect to the k-grid. I'm just confused by this result since the crystal itself has over 20 atoms in the unit cell, wouldn't a 2x2x2 grid not be enough to fully sample the crystal given the number of orbitals present? Any thoughts?
Thanks, Stephen [image: index.png] -- *University of California, Berkeley* *Department of Letter and Sciences*
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
