User contributions for Wolloch

13:4113:41, 6 February 2024 diff hist −19‎ Available pseudopotentials ‎ →‎Why VASP recommends PAW potentials
13:4013:40, 6 February 2024 diff hist −174‎ Available pseudopotentials ‎ →‎Why VASP recommends PAW potentials
13:2313:23, 6 February 2024 diff hist +12‎ Available pseudopotentials ‎ →‎Ultrasoft pseudopotentials for LDA and PW91 (2002)
13:2213:22, 6 February 2024 diff hist +203‎ Available pseudopotentials ‎ →‎LDA (2010), PW91 (2006) and PBE (2010) PAW potentials
13:1613:16, 6 February 2024 diff hist +15,445‎ Available pseudopotentials ‎ →‎potpaw.52
13:1113:11, 6 February 2024 diff hist +17,900‎ Available pseudopotentials ‎ →‎potpaw.54
13:0813:08, 6 February 2024 diff hist +7,781‎ Available pseudopotentials ‎ →‎potpaw.64 (latest)
13:0513:05, 6 February 2024 diff hist +10,994‎ Available pseudopotentials ‎ →‎For calculations involving mainly occupied states
10:1310:13, 6 February 2024 diff hist −7‎ LPARD ‎No edit summary
10:1010:10, 6 February 2024 diff hist 0‎ PARCHG ‎No edit summary
10:0710:07, 6 February 2024 diff hist −71‎ LSEPK ‎No edit summary
09:2409:24, 6 February 2024 diff hist +1‎ NBMOD ‎No edit summary
09:2109:21, 6 February 2024 diff hist −62‎ NBMOD ‎No edit summary
09:0209:02, 6 February 2024 diff hist +92‎ EINT ‎No edit summary
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

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..."

16:0816:08, 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

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

6 February 2024

5 February 2024

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1 February 2024

31 January 2024