Hi, the pseudopotential for Fe is PAW_PBE Fe_pv according to the webpage (mp-13: Fe (cubic, Im-3m, 229)), whereas it is PAW_PBE Fe
according to the documentation (Pseudopotentials - Materials Project Documentation). Which one is actually used for Fe in the Materials Project?
Hi @mathsphy,
The link you included to the documentation is actually under the “MOF Methodology” section, which covers the calculations by Rosen et al. for our MOF Explorer app.
Instead, please check out the documentation here for our materials calculations: https://docs.materialsproject.org/methodology/materials-methodology/calculation-details/pseudopotentials
The pseudopotential used should be Fe_pv.
FYI: we are currently in the process of revising these docs significantly (as of July 2022), so some of the formatting and layout has recently changed.