PROJCAR: Difference between revisions

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The {{FILE|PROJCAR}} file contains information about the projections of the Kohn-Sham orbitals onto the localized orbitals specified with the {{TAG|LOCPROJ}} tag.
This file is built specifically to be human-readable but contains the same information as the {{FILE|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 {{FILE|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 <math>\langle \beta_{lm}^{\alpha}|S|\psi_{n\mathbf{k}}\rangle</math> onto the different angular characters of the radial function. To find a list of the possible angular character, go to {{TAG|LOCPROJ}} and see the table in '''<functions-Ylm-specs>'''.
== Related Tags and Sections ==
{{TAG|LOCPROJ}}
----
[[Category:VASP]][[Category:Files]][[Category:Wannier Functions]]

Revision as of 16:58, 29 November 2021

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 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