DFT Work Function Calculation for the Ni3N (001) Surface

This dataset contains the results of a Density Functional Theory (DFT) calculation for the work function of the Ni3N (001) surface. It includes input and output files for the main relaxation and final SCF calculation, the planar-averaged potential data, and the pseudopotentials used. The results are from a single 16 atom slab and convergence has not been performed. Calculation Details:* Software: Quantum ESPRESSO v.7.4.1* Functional: PBEsol* Slab Model: 16-atom slab cleaved from the bulk structure of Ni3N (mp-2033).* Energy Cutoff (ecutwfc): 40 Ry* Charge Density Cutoff (ecutrho): 320 Ry* K-Point Grid: 5x5x1 Monkhorst-Pack