An all-chemistries comprehensive verification of all-electron and pseudopotential DFT codes via universal common workflows

In the past decades many DFT methods and codes have been developed, but only in 2016 their precision was first systematically assessed [1] on elemental compounds. We now define a greatly expanded protocol to test precision and transferability across all chemistries. For each element (Z=1-96) we characterize 10 prototypical compounds (4 unaries and 6 oxides, spanning a wide range of coordination numbers and oxidation states). The first outcome is a reference dataset of 960 equations of state (EOS) cross-checked between two all-electron codes, then used to verify (and improve) ten pseudopotential methods. Such effort is achieved by deploying AiiDA common workflows that provide automatic input parameter selection, identical input/output interface across codes, and full reproducibility. We finally discuss to which extent results can be reused for different goals (e.g., formation energies), and plans to extend common workflow interfaces to more properties (bands, phonons).