Reproducibility in density functional theory calculations of solids

The scrutiny of the scientific community has also turned to research involving computer programs, finding that reproducibility depends more strongly on implementation than commonly thought. These problems are especially relevant for property predictions of crystals and molecules, which hinge on precise computer implementations of the governing equation of quantum physics. We devised a procedure to assess the precision of DFT methods and used this to demonstrate reproducibility among many of the most widely used DFT codes.