Band-decomposed charge densities: Difference between revisions

Revision as of 14:31, 5 February 2024

The partial (band-decomposed) charge density can be used to analyze the contributions of different orbitals or energy ranges to a specific region in real space. It helps in gaining insight and visualizing electronic, magnetic, or transport properties, and is especially important when simulating scanning tunneling microscopy (STM) pictures. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting LPARD = .TRUE. in the INCAR file. It is necessary to provide a WAVECAR file from a converged ground state calculation as an input file. To select the contributing k points and bands, various options exist, which can be selected via the NBMOD, IBAND, EINT, and KPUSE tags.

Mind: All charge densities, including the band-decomposed charge densities, are symmetrized using both the space and point group symmetries. However, in certain cases, such as when calculating partial charge from selected k-points, this can lead to wrong results. In that case, the symmetry must be turned off during the initial ground state calculation from which the WAVECAR is generated, as well as during the subsequent band-decomposed charge density calculation.

Input tags and modes of selecting the partial charges

The following list briefly explains the various INCAR tags that control the behavior of the band-decomposed charge density decomposition. Please refer to the documentation of each tag for further details.

LPARD: Toggles the partial charge postprocessing on or off. If only this tag is set, the valence charge density is computed for all occupied bands and written to the CHGCAR file (without the augmentation occupancies usually written to that file).
IBAND: An integer array specifying the bands to include in the partial charge density. If IBAND is specified, NBMOD is automatically set to the number of selected bands.
EINT: Specifies an energy interval. Any energy bands with eigenvalues within this range will contribute to the calculation of the partial charge density. If the value of the NBMOD tag is set to -3, the energy values are interpreted as relative to the Fermi energy. If the NBMOD tag is not set or is set to -2, the provided energy values will be considered as absolute total energies.
NBMOD: This tag controls the mode of selecting bands that should contribute to the calculation of partial charges.
- NBMOD = n: Use n bands (set automatically if IBAND is set).
- NBMOD = 0: Use all bands (occupied and empty).
- NBMOD = -1: Use all occupied bands (and write to CHGCAR instead of PARCHG).
- NBMOD = -2: To choose the bands that contribute, you can utilize an energy interval defined by the tag EINT.
- NBMOD = -3: Use an energy interval relative to the Fermi energy to select contributing bands (defined by EINT).
KPUSE: Specifies which k-points are used in the evaluation of the partial DOS.

LSEPB: Specifies whether to write the partial charge density for selected bands to individual files or merge them.

LSEPK: Specifies whether the charge density of every k-point is write to the files PARCHG.*.nk (LSEPK=.TRUE.) or whether it is merged (LSEPK=.FALSE.) to a single file. If the merged file is written, then the weight of each k-point is determined from the KPOINTS file, otherwise the kpoints weights of one are chosen.

Output files

The partial valence charge density is written in the PARCHG file. If you want to separate the output by k points or bands, setting LSEPB and/or LSEPK allows you to write it to multiple PARCHG.*.* files.

Mind: For spin-polarized calculations, the PARCHG and its variants hold the total density and the magnetization density. For instance, if the 4th band is selected (IBAND =4) the first data set in the PARCHG file corresponds to the summed density of the 4th spin up and 4th spin down orbital, whereas the second data set holds the difference between the 4th spin-up and 4th spin-down orbital (magnetization density). Hence, to obtain the charge density corresponding to a specific orbital of a specific spin channel some post-processing of the PARCHG file might be required (building differences or sums). A simple workaround is to use EINT and specify sufficient digits to select only one orbital from either the spin-up or spin-down channel.

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 ==Input tags and modes of selecting the partial charges==
-*{{TAG|LPARD}}: Evaluate partial (band and/or k-point) decomposed charge densities. We want to stress again, that the orbitals read from {{TAG|WAVECAR}} must be converged in a separate prior run. If only {{TAG|LPARD}} is set (and none of the tags discussed below), the total charge density is evaluated from the orbitals and written to {{TAG|CHGCAR}}.
+The following list briefly explains the various {{TAG|INCAR}} tags that control the behavior of the band-decomposed charge density decomposition. Please refer to the documentation of each tag for further details.
-There are several ways how to specify for which bands the charge density is evaluated: In general the input lines with {{TAG|IBAND}}, {{TAG|EINT}} and {{TAG|NBMOD}} control this aspect of the routine.
+*{{TAG|LPARD}}: Toggles the partial charge postprocessing on or off. If only this tag is set, the valence charge density is computed for all occupied bands and written to the {{FILE|CHGCAR}} file (without the augmentation occupancies usually written to that file).
+*{{TAG|IBAND}}: An integer array specifying the bands to include in the partial charge density. If {{TAG|IBAND}} is specified, {{TAG|NBMOD}} is automatically set to the number of selected bands.
-*{{TAG|IBAND}}: Calculate the partial charge density for all bands specified in the array {{TAG|IBAND}}. If {{TAG|IBAND}} is specified in the {{TAG|INCAR}} file  and {{TAG|NBMOD}} is not given, {{TAG|NBMOD}} is set automatically to the size of the array. If {{TAG|IBAND}} is for instance
+*{{TAG|EINT}}: Specifies an energy interval. Any energy bands with eigenvalues within this range will contribute to the calculation of the partial charge density. If the value of the {{TAG|NBMOD}} tag is set to -3, the energy values are interpreted as relative to the Fermi energy. If the {{TAG|NBMOD}} tag is not set or is set to -2, the provided energy values will be considered as absolute total energies.
+*{{TAG|NBMOD}}: This tag controls the mode of selecting bands that should contribute to the calculation of partial charges.
- IBAND = 20 21 22 23
+** {{TAG|NBMOD}} = n: Use n bands (set automatically if {{TAG|IBAND}} is set).
+** {{TAG|NBMOD}} = 0: Use all bands (occupied and empty).
-the charge density will be calculated for bands 20 to 23.
+** {{TAG|NBMOD}} = -1: Use all occupied bands (and write to {{FILE|CHGCAR}} instead of {{FILE|PARCHG}}).
+** {{TAG|NBMOD}} = -2: To choose the bands that contribute, you can utilize an energy interval defined by the tag {{TAG|EINT}}.
-*{{TAG|EINT}}: Specifies the energy range of the bands that are used for the evaluation of the partial charge density. Two real values should  be given, if only one value is specified, the second one is set to <math>\epsilon_{f}</math>. If {{TAG|EINT}} is given and {{TAG|NBMOD}} is not specified, {{TAG|NBMOD}} is set automatically to -2.
+** {{TAG|NBMOD}} = -3: Use an energy interval relative to the Fermi energy to select contributing bands (defined by {{TAG|EINT}}).
+*{{TAG|KPUSE}}: Specifies which k-points are used in the evaluation of the partial DOS.
-*{{TAG|NBMOD}}: This integer variable can take the following values
+{{TAG|LSEPB}}: Specifies whether to write the partial charge density for selected bands to individual files or merge them.
->0: Number of values in the array {{TAG|IBAND}}. If {{TAG|IBAND}} is specified, {{TAG|NBMOD}} is set automatically to the correct value (in that case {{TAG|NBMOD}} should not be set manually in the {{TAG|INCAR}} file)
-: Take all bands to calculate the charge density, even unoccupied bands are taken into account.
--1: Calculate the total charge density as usual. This is the default value if nothing else is given.
--2: Calculate the partial charge density for electrons with the eigenvalues in the range specified by {{TAG|EINT}}.
--3: The same as before, but the energy range is given vs. the Fermi energy.
-*{{TAG|KPUSE}}: Specifies which k-points are used in the evaluation of the partial DOS. {{TAG|KPUSE}} is an array of integer values.
- KPUSE= 1 2 3 4
-means that the charge density is evaluated and summed for the first four k-points. Be careful: VASP changes the k-point weights if {{TAG|KPUSE}} is specified.
-{{TAG|LSEPB}}: Specifies whether the charge density is calculated for every band separately and written to a file {{TAG|PARCHG}}.nb.* ({{TAG|LSEPB}}=''.TRUE.'') or whether charge density is merged for all selected bands and written to the file {{TAG|PARCHG}}.ALLB.* or {{TAG|PARCHG}}. Default is {{TAG|LSEPB}}=''.FALSE.''.
 {{TAG|LSEPK}}: Specifies whether the charge density of every k-point is write to the files {{TAG|PARCHG}}.*.nk ({{TAG|LSEPK}}=''.TRUE.'') or whether it is merged ({{TAG|LSEPK}}=''.FALSE.'') to a single file. If the merged file is written, then the weight of each k-point is determined from the {{TAG|KPOINTS}} file, otherwise the kpoints weights of one are chosen.

Revision as of 14:31, 5 February 2024

Input tags and modes of selecting the partial charges

Output files

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