DFT Parameters

Description of the density functional theory (DFT) parameters used in MOF calculation results displayed on the Materials Project (MP) website.

We use density functional theory (DFT) as implemented in the Vienna Ab Initio Simulation Package (VASP) 5.4.4. All calculations are carried out at 0 K and 0 atm. The plane-wave kinetic energy cutoff was set to 520 eV, which is 1.3 times the highest cutoff recommended among the PAW PBE pseudopotentials we use. Unless stated otherwise, we used a k-point mesh of 1000/(number of atoms per cell), computed and arranged using Pymatgen. The geometries were considered converged when the net forces were all less than 0.03 eV/Å. Gaussian smearing of the band occupancies as applied with a smearing width of 0.01 eV. Symmetry considerations were disabled. In general, a high-spin magnetic initialization was applied with 5 µB for d-block elements (excluding Zn, Cd, Hg), 7 µB for f-block elements (excluding Lu, Lr), and no magnetic character for the remaining elements. A local minimum magnetic configuration was found in each case, although there may be a lower energy global minimum for systems with complex magnetic orderings.

For additional calculation details, refer to the VASP files made available on NOMAD.