LSEPB: Difference between revisions
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Description: Specifies whether the [[Band-decomposed charge densities|partial charge density]] is summed up for all selected bands or separated and printed out in different files. | Description: Specifies whether the [[Band-decomposed charge densities|partial charge density]] is summed up for all selected bands or separated and printed out in different files. | ||
{{NB|mind|If the code is compiled with [[Makefile.include#HDF5_support_(strongly_recommended)|HDF5 support]] and {{TAG|LPARDH5}} {{=}} .TRUE., all output will be redirected to the {{FILE|vaspout.h5}} file, where it can be analyzed with {{py4vasp}}.}} | |||
---- | ---- | ||
If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands selected via the {{TAG|IBAND}}, {{TAG|NBMOD}}, and {{TAG|EINT}} tags. If {{TAG|LSEPB}} is set to .TRUE., separate PARCHG.nb.ALLK or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPK}} tag. If {{TAG|LSEPB}} = .FALSE., the output is written to {{FILE|PARCHG}} or PARCHG.ALLB.nk, again depending on {{TAG|LSEPK}}. | If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands selected via the {{TAG|IBAND}}, {{TAG|NBMOD}}, and {{TAG|EINT}} tags. If {{TAG|LSEPB}} is set to .TRUE., separate PARCHG.nb.ALLK or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPK}} tag. If {{TAG|LSEPB}} = .FALSE., the output is written to {{FILE|PARCHG}} or PARCHG.ALLB.nk, again depending on {{TAG|LSEPK}}. | ||
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*{{TAGO|LSEPB|.TRUE.}}, {{TAGO|LSEPK|.TRUE.}} | *{{TAGO|LSEPB|.TRUE.}}, {{TAGO|LSEPK|.TRUE.}} | ||
{{NB|deprecated|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034|:|output files:}} | {{NB|deprecated|PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034|:|output files:}} | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|LPARD}}, | {{TAG|LPARD}}, | ||
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{{TAG|KPUSE}}, | {{TAG|KPUSE}}, | ||
{{TAG|LSEPK}}, | {{TAG|LSEPK}}, | ||
{{TAG|LPARDH5}}, | |||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{FILE|vaspout.h5}}, | |||
[[Band-decomposed charge densities]] | [[Band-decomposed charge densities]] | ||
Revision as of 10:01, 13 June 2024
LSEPB = [logical]
Default: LSEPB = .FALSE.
Description: Specifies whether the partial charge density is summed up for all selected bands or separated and printed out in different files.
| Mind: If the code is compiled with HDF5 support and LPARDH5 = .TRUE., all output will be redirected to the vaspout.h5 file, where it can be analyzed with py4vasp. |
If LPARD = .TRUE. the partial charge density is calculated for a subset of bands selected via the IBAND, NBMOD, and EINT tags. If LSEPB is set to .TRUE., separate PARCHG.nb.ALLK or PARCHG.nb.nk files are created, dependent on the LSEPK tag. If LSEPB = .FALSE., the output is written to PARCHG or PARCHG.ALLB.nk, again depending on LSEPK.
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:
output files: PARCHG
output files: PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK
output files: 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, LSEPK, LPARDH5, PARCHG, vaspout.h5, Band-decomposed charge densities