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]] | |||
Latest revision as of 11:59, 19 July 2022
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>.