EFFECT OF K-POINT CONVERGENCE ON DERIVED PROPERTIES FOR PURE CRYSTALS

摘要

In planewave DFT calculations, a number of parameters have an effect on the overall accuracy of the calculation. Typically, a few of these parameters are under user control and have a significant effect. In this proceeding paper, these effects are explored through calculations of an fcc Al model system. The convergence of the total energy and several derived properties (e.g. unit cell volume and bulk modulus) is assessed with respect to the number of k points used to sample the Brillouin zone and the magnitude of the smearing parameter. Results are compared to those computed using the tetrahedron method. It is seen that some properties converge quickly with respect to the varied parameters, while others are more sensitive.