LSEPB: Difference between revisions
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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:}} | ||
{{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}}.}} | <!--{{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}}.}}--> | ||
== 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}}, | <!--{{TAG|LPARDH5}},--> | ||
{{FILE|PARCHG}}, | {{FILE|PARCHG}}, | ||
{{FILE|vaspout.h5}}, | {{FILE|vaspout.h5}}, | ||
Latest revision as of 11:52, 14 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.
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, PARCHG, vaspout.h5, Band-decomposed charge densities