LSEPK: Difference between revisions
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Description: Specifies whether the partial charge density is summed up for all selected '''k''' points or separated and printed out in different files. | Description: Specifies whether the partial charge density is summed up for all selected '''k''' points or separated and printed out in different files. | ||
{{NB|mind|If the '''k''' points are separated, each '''k''' point weight is set to 1. However, the correct weight of each '''k''' point is determined from the {{FILE|KPOINTS}} file if all contributions are summed up.}} | |||
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If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG|IBAND}}, {{TAGO|KPUSE}}, {{TAGO|NBMOD}}, and {{TAGO|EINT}}. If {{TAG|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPB}} tag. If {{TAG|LSEPK}} = .FALSE., the output is written to {{FILE|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG|LSEPB}}. | If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and '''k''' points depending on the setting of the tags {{TAG|IBAND}}, {{TAGO|KPUSE}}, {{TAGO|NBMOD}}, and {{TAGO|EINT}}. If {{TAG|LSEPK}} is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPB}} tag. If {{TAG|LSEPK}} = .FALSE., the output is written to {{FILE|PARCHG}} or PARCHG.nb.ALLK, again depending on {{TAG|LSEPB}}. | ||
Revision as of 14:38, 5 February 2024
LSEPK = [logical]
Default: LSEPK = .FALSE.
Description: Specifies whether the partial charge density is summed up for all selected k points or separated and printed out in different files.
| Mind: If the k points are separated, each k point weight is set to 1. However, the correct weight of each k point is determined from the KPOINTS file if all contributions are summed up. |
If LPARD = .TRUE. the partial charge density is calculated for a subset of bands and k points depending on the setting of the tags IBAND, KPUSE, NBMOD, and EINT. If LSEPK is set to .TRUE., separate PARCHG.ALLB.nk or PARCHG.nb.nk files are created, dependent on the LSEPB tag. If LSEPK = .FALSE., the output is written to PARCHG or PARCHG.nb.ALLK, again depending on LSEPB.
Here are four examples to illustrate the interplay of LSEPB and LSEPK. in all cases, the following settings apply, selecting three specific bands and two k points:
IBAND = 9 10 11, NBMOD = 3, and KPUSE = 1 34: IBAND = 9 10 11, NBMOD = 3, and KPUSE = 1 34:
output files: PARCHG
output files: PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK
output files: PARCHG.ALLB.0001, PARCHG.ALLB.0034
- creates: PARCHG.ALLB.0001, PARCHG.ALLB.0034
output files: PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034
Related tags and articles
LPARD, IBAND, EINT, NBMOD, KPUSE, LSEPB, PARCHG, Band decomposed charge densities