Category:Electronic ground-state properties: Difference between revisions

At the end of an electronic minimization, VASP obtained a converged set of orbitals. From the orbitals, we compute the corresponding density via k-point integration. The orbitals and the density reveal important insights into material properties and are often the first step towards analyzing and understanding a material.

Properties of orbitals

For practical purposes, one is most interested in the energy eigenvalue of the orbitals and their local projections. Consider first the eigenvalues: Counting all orbitals with eigenvalues in a certain energy interval yields the density of states (DOS). Often looking at the DOS can provide valuable insight into the electronic properties of a material and is therefore often the first step to start towards understanding a novel material. Even more details are contained in the band structure where one resolves the energy eigenvalue of the orbitals by the Block vector k.