User contributions for Wolloch

8 February 2024

• 13:3313:33, 8 February 2024 diff hist +269‎ Construction:Recommended PAW potentials for calculations of mainly occupied states ‎No edit summary current
• 13:3013:30, 8 February 2024 diff hist +152‎ Choosing pseudopotentials ‎ →‎Related tags and sections
• 13:0213:02, 8 February 2024 diff hist +183‎ Choosing pseudopotentials ‎No edit summary
• 12:5712:57, 8 February 2024 diff hist 0‎ Available pseudopotentials ‎ →‎Related tags and sections
• 12:5412:54, 8 February 2024 diff hist +100‎ Construction:Category:Pseudopotentials ‎No edit summary
• 12:2112:21, 8 February 2024 diff hist +16‎ Construction:Category:Pseudopotentials ‎ →‎Theory
• 12:1812:18, 8 February 2024 diff hist +38‎ Preparing a POTCAR ‎No edit summary

7 February 2024

• 14:5314:53, 7 February 2024 diff hist +1‎ Construction:Theory:Pseudopotential basics ‎ →‎Related tags and sections
• 12:3112:31, 7 February 2024 diff hist −173‎ Choosing pseudopotentials ‎No edit summary
• 12:2312:23, 7 February 2024 diff hist −12‎ Choosing pseudopotentials ‎ →‎p-elements
• 12:1612:16, 7 February 2024 diff hist −54‎ Choosing pseudopotentials ‎ →‎Alkali and alkali-earth elements (simple metals)
• 09:5009:50, 7 February 2024 diff hist −9‎ Construction:Theory:Pseudopotential basics ‎ →‎Ultrasoft pseudopotentials
• 09:4909:49, 7 February 2024 diff hist +124‎ Construction:Theory:Pseudopotential basics ‎No edit summary

6 February 2024

• 16:3216:32, 6 February 2024 diff hist −22‎ Construction:Theory:Pseudopotential basics ‎No edit summary
• 15:4015:40, 6 February 2024 diff hist +18‎ Template:Cite ‎No edit summary
• 15:1615:16, 6 February 2024 diff hist +99‎ Construction:Category:Pseudopotentials ‎No edit summary
• 13:4213:42, 6 February 2024 diff hist −110‎ Available pseudopotentials ‎ →‎Available pseudopotential sets
• 13:4113:41, 6 February 2024 diff hist +426‎ Available pseudopotentials ‎ →‎Available pseudopotential sets
• 13:4113:41, 6 February 2024 diff hist −426‎ Available pseudopotentials ‎ →‎Why VASP recommends PAW potentials
• 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

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