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Why does the tetrahedron method have to be used with a gamma-centered k-mesh?
Posted: Tue Jul 09, 2024 3:58 pm
by nigel_hew
This is a pretty general question. Why does ISMEAR=-5 have to be used with a gamma-centered k-mesh according to
https://www.vasp.at/wiki/index.php/ISMEAR? I tested a static calculation with ISMEAR=-5 with the gamma and Monkhorst pack and they gave me the same converged energies.
Regards,
Nigel Hew
Penn State Postdoc
Re: Why does the tetrahedron method have to be used with a gamma-centered k-mesh?
Posted: Thu Jul 11, 2024 9:16 am
by alexey.tal
Hi,
The tetrahedron method in VASP does work with both the Gamma-centered and Monkhorst-Pack k-meshes. In some cases VASP might be unable to construct a generating k-lattice. To avoid this problem make sure to include the Gamma point in the k-mesh. But if such case is encountered an error should be shown together with suggestions on how to avoid this problem.
Re: Why does the tetrahedron method have to be used with a gamma-centered k-mesh?
Posted: Fri Jul 26, 2024 1:43 pm
by nigel_hew
Thanks!