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
Why does the tetrahedron method have to be used with a gamma-centered k-mesh?
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Re: Why does the tetrahedron method have to be used with a gamma-centered k-mesh?
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.
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.
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