PARCHG: Difference between revisions
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The file has the same structure as the {{FILE|CHG}} file, containing the structure followed by the charge density on the fine FFT-grid, but missing the augmentation occupancies that are written to {{FILE|CHGCAR}}. The units are also equivalent to {{FILE|CHG}} and {{FILE|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\mathrm{grid}</math> = {{TAG|NGXF}}<math>\times</math>{{TAG|NGYF}}<math>\times</math>{{TAG|NGZF}}, <math>n(r)\times V_{\mathrm{grid}}</math>. | The file has the same structure as the {{FILE|CHG}} file, containing the structure followed by the charge density on the fine FFT-grid, but missing the augmentation occupancies that are written to {{FILE|CHGCAR}}. The units are also equivalent to {{FILE|CHG}} and {{FILE|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\mathrm{grid}</math> = {{TAG|NGXF}}<math>\times</math>{{TAG|NGYF}}<math>\times</math>{{TAG|NGZF}}, <math>n(r)\times V_{\mathrm{grid}}</math>. | ||
The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG|IBAND}}, {{TAG|NBMOD}}, {{TAG|EINT}} and {{TAG|KPUSE}} tags. | The density written to {{FILE|PARCHG}} is the valence electron density, that was converged selfconsistently in a previous run. | ||
The bands and '''k''' points that contribute to the partial charges are selected by the {{TAG|IBAND}}, {{TAG|NBMOD}}, {{TAG|EINT}} and {{TAG|KPUSE}} tags, allowing for fine control of the contributions to the partial charge density. | |||
=== Spin-polarized calculation=== | === Spin-polarized calculation=== | ||
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{{TAG|KPUSE}}, | {{TAG|KPUSE}}, | ||
{{TAG|LSEPB}}, | {{TAG|LSEPB}}, | ||
{{ | {{TAG|LSEPK}}, | ||
{{TAG|Band decomposed charge densities}} | {{TAG|Band decomposed charge densities}} | ||
---- | ---- | ||
[[Category:Files]][[Category:Output Files]] | [[Category:Files]][[Category:Output Files]] | ||
Revision as of 16:07, 2 February 2024
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 multiplied by the grid volume = NGXFNGYFNGZF, .
The density written to PARCHG is the valence electron density, that was converged selfconsistently in a previous run. The bands and k points that contribute to the partial charges are selected by the IBAND, NBMOD, EINT and KPUSE tags, allowing for fine control of the contributions to the partial charge density.
Spin-polarized calculation
In spin-polarized calculations, two sets of data are stored in the PARCHG file. The first set contains the total partial density (spin up + spin down) and the second one is the magnetization density (spin up - spin down). Each block is separated by a blank line and a line containing the fine FFT-grid dimensions NGXF NGYF NGZF.
- structure
- total charge density (spin up + spin down)
- magnetization density (spin up - spin down)
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 format of the files stay 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, LSEPK, Band decomposed charge densities