User contributions for Wolloch
2 February 2024
- 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
4 December 2023
- 14:1314:13, 4 December 2023 diff hist +272 Available pseudopotentials →Ultrasoft pseudopotentials for LDA and PW91 (2002)
- 14:1114:11, 4 December 2023 diff hist −351 Available pseudopotentials →LDA (2010), PW91 (2006) and PBE (2010) PAW potentials
- 12:5812:58, 4 December 2023 diff hist +1,001 Available pseudopotentials →LDA (2010), PW91 (2006) and PBE (2010) PAW potentials
1 December 2023
- 16:5916:59, 1 December 2023 diff hist +9,220 Available pseudopotentials →For calculations involving mainly occupied states
- 16:5616:56, 1 December 2023 diff hist −2 Available pseudopotentials →For calculations involving unoccupied states
- 16:5516:55, 1 December 2023 diff hist +22,452 Available pseudopotentials →For calculations involving unoccupied states
- 16:5316:53, 1 December 2023 diff hist +536 Available pseudopotentials →potpaw.52
- 16:5216:52, 1 December 2023 diff hist +6 Available pseudopotentials →For calculations involving unoccupied states
- 16:4916:49, 1 December 2023 diff hist +259 Available pseudopotentials →For calculations involving unoccupied states
- 16:4516:45, 1 December 2023 diff hist −2 Available pseudopotentials →For calculations involving mainly occupied states
- 16:4416:44, 1 December 2023 diff hist +22,724 Available pseudopotentials →For calculations involving mainly occupied states
- 16:3716:37, 1 December 2023 diff hist −2 Available pseudopotentials →For calculations involving unoccupied states
- 16:3616:36, 1 December 2023 diff hist −10,070 Available pseudopotentials →For calculations involving unoccupied states
- 16:3116:31, 1 December 2023 diff hist +33,288 Available pseudopotentials →For calculations involving mainly occupied states
- 16:2916:29, 1 December 2023 diff hist +33,284 Available pseudopotentials →For calculations involving unoccupied states