Category:Electronic ground-state properties
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.
Subcategories
This category has the following 7 subcategories, out of 7 total.
Pages in category "Electronic ground-state properties"
The following 12 pages are in this category, out of 12 total.