PRJCAR

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

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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:

$\Kappa_{n\mathbf{k}\sigma\mathbf{k}'}=\sum_{\mathbf{GG}'} |\langle \mathbf{k}'+\mathbf{G}'| \mathbf{k}+\mathbf{G}\rangle \langle \mathbf{k}+\mathbf{G} | \Psi_{n\mathbf{k}\sigma}\rangle |^2$

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