User contributions for Wolloch
6 February 2024
- 08:5008:50, 6 February 2024 diff hist +363 Band-decomposed charge densities No edit summary
- 08:1508:15, 6 February 2024 diff hist −54 Band-decomposed charge densities →Step-by-step instructions
5 February 2024
- 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..."
2 February 2024
- 16:0816:08, 2 February 2024 diff hist +4 PARCHG →Related tags and articles
- 16:0716:07, 2 February 2024 diff hist +204 PARCHG No edit summary
- 14:0514:05, 2 February 2024 diff hist +4 NBMOD →Related tags and articles
- 14:0414:04, 2 February 2024 diff hist +4 LSEPK →Related tags and articles
- 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
1 February 2024
- 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
31 January 2024
- 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
30 January 2024
- 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..."
23 January 2024
- 10:2910:29, 23 January 2024 diff hist +111 CHGCAR →Format
12 December 2023
- 09:3109:31, 12 December 2023 diff hist 0 Available pseudopotentials →Why VASP recommends PAW potentials
- 09:2609:26, 12 December 2023 diff hist +9,589 Available pseudopotentials →Ultrasoft pseudopotentials for LDA and PW91 (2002)
- 09:2209:22, 12 December 2023 diff hist +18,095 Available pseudopotentials →potpaw.52
- 09:1909:19, 12 December 2023 diff hist +31,576 Available pseudopotentials →For calculations involving mainly occupied states
- 08:3908:39, 12 December 2023 diff hist +22,199 Available pseudopotentials →For calculations involving mainly occupied states
- 08:3708:37, 12 December 2023 diff hist +8,277 Available pseudopotentials →For calculations involving mainly occupied states
- 08:3308:33, 12 December 2023 diff hist 0 Available pseudopotentials →For calculations involving unoccupied states
- 08:3008:30, 12 December 2023 diff hist +7,308 Available pseudopotentials →For calculations involving unoccupied states