User contributions for Wolloch

14:0314:03, 2 February 2024 diff hist +4‎ EINT ‎ →‎Related tags and articles
14:0314:03, 2 February 2024 diff hist +4‎ IBAND ‎ →‎Related tags and articles
09:3709:37, 2 February 2024 diff hist +496‎ PARCHG ‎No edit summary
09:0009:00, 2 February 2024 diff hist +125‎ LSEPK ‎No edit summary
08:5408:54, 2 February 2024 diff hist +23‎ NBMOD ‎No edit summary

16:4516:45, 1 February 2024 diff hist +14‎ LSEPK ‎No edit summary
16:4416:44, 1 February 2024 diff hist +1,796‎ N PARCHG ‎ Created page with "{{FILE|PARCHG}} is an output file created when partial charge densities are calculated by setting {{TAG|LPARD}} = .TRUE.. The file has the same structure as the {{FILE|CHG}} file, containing the structure followed by the charge density on the fine FFT grid, but missing the augmentation occupancies that are written to {{FILE|CHGCAR}}. The units are also equivalent to {{FILE|CHG}} and {{FILE|CHGCAR}}, charge density <math>n(r)</math> multiplied by the grid volume <math>V_\..."
16:0516:05, 1 February 2024 diff hist +119‎ CHG ‎No edit summary
15:5815:58, 1 February 2024 diff hist 0‎ CHGCAR ‎ →‎Format
15:3415:34, 1 February 2024 diff hist −2‎ LSEPK ‎No edit summary
15:3215:32, 1 February 2024 diff hist +32‎ N CONSTUCTION:LSEPK ‎ Wolloch moved page CONSTUCTION:LSEPK to Construction:LSEPK current Tag: New redirect
15:3215:32, 1 February 2024 diff hist 0‎ m LSEPK ‎ Wolloch moved page CONSTUCTION:LSEPK to Construction:LSEPK
15:2915:29, 1 February 2024 diff hist +1,739‎ N LSEPK ‎ Created page with "{{TAGDEF|LSEPK|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected kpoints or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands and kpoints depending on the setting of the tags {{TAG|IBAND}}, {{TAGO|KPUSE}}, {{TAGO|NBMOD}}, and {{TAGO|EINT}}. If {{TAG|LSEPK}} is set to .TRUE. separate PARCHG.ALLB.nk or PARCHG.nb.nk files are c..."
14:4314:43, 1 February 2024 diff hist +1,097‎ N IBAND ‎ Created page with "{{TAGDEF|IBAND|[integer array]|not set}} Description: {{TAG|IBAND}} sets a list of bands that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of bands for which the partial charge density is calculated when {{TAG|LPARD}} = .TRUE.. Partial charge densities are written to the {{FILE|PARCHG}} file, or one of its variants, depending on the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|mind|Setting {{TAG|IBAND}} will automatically..."
14:3214:32, 1 February 2024 diff hist +8‎ EINT ‎No edit summary
14:1614:16, 1 February 2024 diff hist +4‎ EINT ‎No edit summary

11:3011:30, 31 January 2024 diff hist +15‎ NBMOD ‎No edit summary
11:2711:27, 31 January 2024 diff hist +214‎ NBMOD ‎No edit summary
11:2311:23, 31 January 2024 diff hist 0‎ NBMOD ‎No edit summary
11:2311:23, 31 January 2024 diff hist +303‎ NBMOD ‎No edit summary
11:0211:02, 31 January 2024 diff hist +2,391‎ N NBMOD ‎ Created page with "{{TAGDEF|NBMOD|-3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [positive integer]}} {{DEF|MYTAG|n| if {{TAG|IBAND}} is set and contains n values |-2| if {{TAG|EINT}} is set and {{TAG|IBAND}} is not set |-1| if neither {{TAG|EINT}} nor {{TAG|IBAND}} are set}} Description: {{TAG|NBMOD}} controls how bands are selected when computing partial charge densities. ---- {{TAG|NBMOD}} is used in conjunction with other tags to define the selection of partial charge densities. * {{TAG|NBMO..."
09:2109:21, 31 January 2024 diff hist +87‎ EINT ‎No edit summary

16:3016:30, 30 January 2024 diff hist +1,287‎ N EINT ‎ Created page with "{{TAGDEF|EINT| [real] [real]| not set}} Description: {{TAG|EINT}} sets the energy interval for the calculation of the partial charge density in eV. Only bands within the energy interval {{TAG|EINT}} contribute to the partial charge density. {{NB| mind | The energies set in {{TAG|EINT}} are interpreted as total energies if {{TAGO|NBMOD|-2}}, but as relative to the Fermi energy <math>\epsilon_f</math> if {{TAGO|NBMOD|-3}}.}} ---- *{{TAG|EINT}}= [real1] [real2]: :If two v..."