LSEPK

LSEPK = [logical]
Default: LSEPK = .FALSE.

Description: Specifies whether the partial charge density is summed up for all selected kpoints or separated and printed out in different files.

If LPARD = .TRUE. the partial charge density is calculated for a subset of bands and kpoints 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 If 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: 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