LSEPK

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.

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:

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

Related tags and articles