LSEPB: Difference between revisions

Revision as of 11:59, 9 February 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

creates: 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

@@ 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 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}}.
+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:}}
+:creates: PARCHG.ALLB.0001, PARCHG.ALLB.0034
+*{{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:}}
 == Related tags and articles ==
@@ Line 10: / Line 24: @@
 {{TAG|KPUSE}},
 {{TAG|LSEPK}},
+{{FILE|PARCHG}},
 {{TAG|Band decomposed charge densities}}