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PRJCAR file

Available as of VASP version 5.3.2.
Ths file stores the output of the $ k$-point projection scheme (see Sec. 6.82).

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 $ \{{\bf k}'\}$, the projection scheme has found in the irreducible part of the Brillouin (IBZ) zone of the aforementioned reciprocal space cell (see Sec. 6.82).

The body of the PRJCAR file lists:

$\displaystyle K_{n\mathbf{k}\sigma\mathbf{k}'}=\sum_{\mathbf{GG}'}
\vert\langle...
...
\langle \mathbf{k}+\mathbf{G} \vert \psi_{n{\mathbf{k}}\sigma}\rangle \vert^2
$

where $ n$ is the band index, $ {\bf k}$ labels the NKPTS points in the IBZ of the structure defined by the POSCAR file, $ {\sigma}$ is the spin index, and $ {\bf k}'$ refers to the NKPTS_PRIME points in the IBZ of POSCAR.prim (see Sec. 6.82).

For each band $ n$ at $ {\bf k}\sigma$ the body of the PRJCAR lists the index $ n$ and eigenenergy $ \epsilon_{n{\bf k}\sigma}$, followed by one or more rows with a total of NKPTS_PRIME entries $ K_{n\mathbf{k}\sigma\mathbf{k}'}$, one for each point $ {\bf k}'$.


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