PROJCAR

The PROJCAR file contains information about the projections of the Kohn-Sham orbitals onto the localized orbitals specified with the LOCPROJ tag. This file is built specifically to be human-readable but contains the same information as the LOCPROJ file.

For every localized orbital that is generated, a line is written with the following information:

ISITE: the index of the site in the POSCAR file.
R: the position in fractional coordinates.
Radial type: can be one of "PAW projector","PS partial wave", "Hydrogen-like" depending on the choice of Pr, Ps or Hy, respectively.

Then, for each Kohn-Sham orbital, the k point and spin indexes are reported. For each band, VASP writes the value of the projection $\langle \beta _{lm}^{\alpha }|S|\psi _{n\mathbf {k} }\rangle$ onto the different angular characters of the radial function. To find a list of the possible angular character, go to LOCPROJ and see the table in <functions-Ylm-specs>.

Related Tags and Sections

LOCPROJ