PARCHG

PARCHG is an output file created when partial charge densities are calculated by setting LPARD = .TRUE.. The file has the same structure as the CHG file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to CHGCAR. The units are also equivalent to CHG and CHGCAR, charge density $n(r)$ multiplied by the grid volume $V_{\mathrm {grid} }$ = NGXF$\times$NGYF$\times$NGZF, $n(r)\times V_{\mathrm {grid} }$.

The bands and k points that contribute to the partial charges are selected by the IBAND, NBMOD, EINT and KPUSE tags.

Variants of PARCHG with bands or k points separated

If LSEPB and/or LSEPK are set to .TRUE. variants of the PARCHG file are written, separating the contributing bands and k points respectively. The units and structure of the files stays the same.

If LSEPB = .TRUE. but LSEPK = .FALSE. PARCHG.nb.ALLK files will be written, with nb an index running through all bands contributing to the partial charge density.

LSEPB = .FALSE. but LSEPK = .TRUE. results in PARCHG.ALLB.nk files being created, with nk running over all k points in KPUSE or all k points if KPUSE is not set.

For both LSEPB = .TRUE. and LSEPK = .TRUE. all combinations are written to PARCHG.nb.nk files.

Related tags and articles

LPARD, IBAND, EINT, NBMOD, KPUSE, LSEPB, PARCHG, Band decomposed charge densities

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