User contributions for Wolloch

08:4908:49, 20 March 2024 diff hist 0‎ EMIN ‎No edit summary current

10:1710:17, 7 March 2024 diff hist 0‎ PARCHG ‎No edit summary current

14:5714:57, 22 February 2024 diff hist +37‎ PARCHG ‎No edit summary
14:5514:55, 22 February 2024 diff hist +33‎ LSEPK ‎No edit summary current
14:5314:53, 22 February 2024 diff hist +33‎ LSEPB ‎No edit summary current
14:5114:51, 22 February 2024 diff hist +37‎ EINT ‎No edit summary current
14:5014:50, 22 February 2024 diff hist +33‎ NBMOD ‎No edit summary current

16:1716:17, 5 February 2024 diff hist +1,958‎ Band-decomposed charge densities ‎No edit summary
15:1615:16, 5 February 2024 diff hist +30‎ Band-decomposed charge densities ‎ →‎Output files
14:4814:48, 5 February 2024 diff hist +208‎ LSEPK ‎No edit summary
14:4114:41, 5 February 2024 diff hist +3‎ Band-decomposed charge densities ‎ →‎Input tags and modes of selecting the partial charges
14:4014:40, 5 February 2024 diff hist −232‎ Band-decomposed charge densities ‎ →‎Input tags and modes of selecting the partial charges
14:3814:38, 5 February 2024 diff hist +220‎ LSEPK ‎No edit summary
14:3114:31, 5 February 2024 diff hist −664‎ Band-decomposed charge densities ‎ →‎Input tags and modes of selecting the partial charges
12:1212:12, 5 February 2024 diff hist +5‎ Band-decomposed charge densities ‎ →‎Output files
12:1112:11, 5 February 2024 diff hist +2‎ Band-decomposed charge densities ‎ →‎Output files
12:1112:11, 5 February 2024 diff hist +5,572‎ N Band-decomposed charge densities ‎ Created page with "The partial (band-decomposed) charge density can be used to analyze the contributions of different orbitals or energy ranges to a specific region in real space. It helps in gaining insight and visualizing electronic, magnetic, or transport properties, and is especially important when simulating scanning tunneling microscopy (STM) pictures. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the..."
10:1110:11, 5 February 2024 diff hist +1,540‎ N LPARD ‎ Created page with "{{TAGDEF|LPARD|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k''' point decomposed) charge densities are evaluated. ---- A {{TAG|LPARD}} calculation is a postprocessing step that requires a pre-converged calculation. It writes the partial density, or multiple partial charge densities, to one {{FILE|PARCHG}} file or several PARCHG.*.* files, depending of the setting of {{TAG|LSEPB}} and {{TAG|LSEPK}}. {{NB|warning| The orbitals read from th..."

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..."

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