By introducing the fractional occupation of the energy levels and increasing the number of k-point sampling, we studied how the lattice parameters of crystalline Si were improved in constant pressure ab initio molecular dynamics simulations. The deformation in β-tin structure was considerably reduced as the number of k-point was increased. A phase transition from diamond to the simple hexagonal structures is reproduced in simulation with 64 k-points. © 2001 Elsevier Science B.V. All rights reserved.
Tashiro, J., Morishita, T., & Nosé, S. (2001). Influence of k-point sampling on stability of structures obtained by ab initio MD simulations. In Computer Physics Communications (Vol. 142, pp. 281–284). https://doi.org/10.1016/S0010-4655(01)00346-0