Generates a suitably converged k-point grid for solid-state quantum chemical calculations.
- Reads specified input file using Atomic Simulation Environment (supported formats)
- If none is specified, looks for geometry.in (FHI-aims) in working directory
- A k-point density is selected to satisfy a given length cutoff, as described by Moreno & Soler (1992)[1]
- This k-point grid is expressed as a number of samples in each lattice vector and passed to standard output
- Default k-point cutoff is 10Å (generally well-converged for semiconducting or insulating materials)
- Optional arguments are implemented with conventional GNU/POSIX syntax, including -h help option
- Developed with Python 2.7; not tested with other versions
- Atomic Simulation Environment (ASE)
- Numpy (Also a requirement for ASE.)
This program is not affiliated with ASE or any particular quantum chemistry code. This program is made available under the GNU General Public License; you are free to modify and use the code, but do so at your own risk.
[1] Moreno, J., & Soler, J. (1992). Optimal meshes for integrals in real- and reciprocal-space unit cells. Physical Review B, 45(24), 13891–13898. doi:10.1103/PhysRevB.45.13891