**About this Abstract** |

**Meeting** |
**2018 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Computational Method and Experimental Approaches for Model Development and Validation, Uncertainty Quantification, and Stochastic Predictions
** |

**Presentation Title** |
Correlations of Numerical Precision in Material Properties Derived from Density Functional Theory |

**Author(s)** |
Joshua J Gabriel, Faical Yannick Congo, Alex Sinnott, Kiran Matthew, Thomas Allison, Francesca M Tavazza, Richard G Hennig |

**On-Site Speaker (Planned)** |
Joshua J Gabriel |

**Abstract Scope** |
Material properties are commonly calculated with density-functional theory to numerical precisions based on a computational budget and the convergence of the energy. We determine how the precision of the equilibrium volume, bulk modulus, and its pressure derivative are correlated to the energy precision for the convergence of the Brillouin zone integration with k-point mesh density. Using a dataset of 90 materials comprising the transition metals in fcc, bcc, and hcp structures, we derive the properties from different equations of state and compare the fit for these materials. We predict that the commonly used convergence parameter of 1 meV/atom for the energy yields on average a precision of the volume of the order of 0.1%, the bulk modulus of 1%, and the pressure derivative of 10%. We present a database hosted at NIST which provides an interactive choice of k-point density for a given precision in material properties. |

**Proceedings Inclusion?** |
Planned: Supplemental Proceedings volume |