PRJCAR

The PRJCAR file stores the output of the k-point projection scheme (for LKPROJ=.TRUE.).

---

It has the following format:

• The header section lists the basis vectors of the reciprocal space belonging to the structure defined in the POSCAR.prim file, and a list of the set of points {k′}, the projection scheme has found in the irreducible part of the Brillouin (IBZ) zone of the aforementioned reciprocal space cell (see the section on LKPROJ).

• The body of the PRJCAR file lists:

$\mathrm {K} _{n\mathbf {k} \sigma \mathbf {k} '}=\sum _{\mathbf {GG} '}|\langle \mathbf {k} '+\mathbf {G} '|\mathbf {k} +\mathbf {G} \rangle \langle \mathbf {k} +\mathbf {G} |\Psi _{n\mathbf {k} \sigma }\rangle |^{2}$

where n is the band index, k labels the NKPTS points in the IBZ of the structure defined by the POSCAR file, σ is the spin index, and k′ refers to the NKPTS_PRIME points in the IBZ of POSCAR.prim (see the section of LKPROJ).

For each band n at kσ the body of the PRJCAR lists the index n and eigenenergy ε_nkσ, followed by one or more rows with a total of NKPTS_PRIME entries K_nkσk′, one for each point k′.

Related Tags and Sections

LKPROJ

---

Contents