LSEPB: Difference between revisions

Latest revision as of 13:51, 18 December 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:

LSEPB = .FALSE., LSEPK = .FALSE.

output files: PARCHG

LSEPB = .TRUE., LSEPK = .FALSE.

output files: PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK

LSEPB = .FALSE., LSEPK = .TRUE.

output files: PARCHG.ALLB.0001, PARCHG.ALLB.0034

LSEPB = .TRUE., LSEPK = .TRUE.

output files: PARCHG.0009.0001, PARCHG.0009.0034, PARCHG.0010.0001, PARCHG.0010.0034, PARCHG.0011.0001, PARCHG.0011.0034

Mind: If VASP 6.5.0 or later is used, 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.

@@ Line 1: / Line 1: @@
 {{TAGDEF|LSEPB|[logical]|.FALSE.}}
-Description: Specifies whether the charge density is calculated for every band separately and written to a file PARCHG.nb.* ({{TAG|LSEPB}}=''.TRUE.'') or whether charge density is merged for all selected bands and written to the files PARCHG.ALLB.* or {{TAG|PARCHG}}.
+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.
+----
+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}}.
-== Related Tags and Sections ==
+Here are four examples to illustrate the interplay of {{TAG|LSEPB}} and {{TAG|LSEPK}}. in all cases, the following settings apply, selecting three specific bands and two '''k''' points {{TAGO|IBAND| 9 10 11}}, {{TAGO|NBMOD|3}}, and {{TAGO|KPUSE| 1 34}}:
+*{{TAGO|LSEPB|.FALSE.}}, {{TAGO|LSEPK|.FALSE.}}
+{{NB|deprecated|PARCHG|:|output files:}}
+*{{TAGO|LSEPB|.TRUE.}}, {{TAGO|LSEPK|.FALSE.}}
+{{NB|deprecated|PARCHG.0009.ALLK, PARCHG.0010.ALLK, PARCHG.0011.ALLK|:|output files:}}
+*{{TAGO|LSEPB|.FALSE.}}, {{TAGO|LSEPK|.TRUE.}}
+{{NB|deprecated|PARCHG.ALLB.0001, PARCHG.ALLB.0034|:|output files:}}
+*{{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|mind|If VASP 6.5.0 or later is used, 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 ==
 {{TAG|LPARD}},
 {{TAG|IBAND}},
@@ Line 10: / Line 23: @@
 {{TAG|KPUSE}},
 {{TAG|LSEPK}},
-{{TAG|Band decomposed charge densities}}
+{{TAG|LPARDH5}},
+{{FILE|PARCHG}},
+{{FILE|vaspout.h5}},
+[[Band-decomposed charge densities]]
 {{sc|LSEPB|Examples|Examples that use this tag}}
 ----
-[[The_VASP_Manual|Contents]]
+[[Category:INCAR tag]][[Category:Charge density]]
-[[Category:INCAR]][[Category:Charge Density]]