User contributions for Wolloch
13 June 2024
- 09:1909:19, 13 June 2024 diff hist +411 Choosing pseudopotentials →Recommendations and advice
- 08:5308:53, 13 June 2024 diff hist +146 Category:Pseudopotentials →Theory
- 08:0708:07, 13 June 2024 diff hist +172 Partial charge densities and STM simulations No edit summary
- 07:4907:49, 13 June 2024 diff hist +16 NBMOD No edit summary
- 07:0407:04, 13 June 2024 diff hist +6,904 N Partial charge densities and STM simulations 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) images. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the {..."
12 June 2024
- 14:1514:15, 12 June 2024 diff hist +18 N Construction:EAUG Wolloch moved page Construction:EAUG to EAUG current Tag: New redirect
- 14:1514:15, 12 June 2024 diff hist 0 m EAUG Wolloch moved page Construction:EAUG to EAUG current
- 14:1514:15, 12 June 2024 diff hist +19 N Construction:ENMIN Wolloch moved page Construction:ENMIN to ENMIN over redirect current Tag: New redirect
- 14:1514:15, 12 June 2024 diff hist 0 m ENMIN Wolloch moved page Construction:ENMIN to ENMIN over redirect current
- 14:1514:15, 12 June 2024 diff hist +19 N Construction:TITEL Wolloch moved page Construction:TITEL to TITEL current Tag: New redirect
- 14:1514:15, 12 June 2024 diff hist 0 m TITEL Wolloch moved page Construction:TITEL to TITEL current
- 14:1414:14, 12 June 2024 diff hist −1 TITEL →Examples
- 14:0914:09, 12 June 2024 diff hist −8 Choosing pseudopotentials →Related tags and sections
- 14:0214:02, 12 June 2024 diff hist +74 Choosing pseudopotentials →f-elements
- 14:0114:01, 12 June 2024 diff hist +74 Choosing pseudopotentials →d-elements
- 13:5813:58, 12 June 2024 diff hist +155 Choosing pseudopotentials →First-row elements
- 13:5413:54, 12 June 2024 diff hist +518 Choosing pseudopotentials No edit summary
- 13:4713:47, 12 June 2024 diff hist +135 ENMIN No edit summary
- 13:4513:45, 12 June 2024 diff hist +716 N EAUG Created page with "{{TAGDEF|EAUG|[real]|value read from {{FILE|POTCAR}}}} Description: {{TAG|EAUG}} specifies the energy cutoff for the plane-wave representation for the augmentation charges in eV for the pseudopotential it is read from. ---- For a multi-element {{FILE|POTCAR}} file, the maximum {{TAG|EAUG}} determines the cutoff energy for the plane-wave representation of the augmentation charges. {{NB|deprecated|The value of {{TAG|EAUG}} can be overwritten by setting {{TAG|ENAUG}} in..."
- 13:3613:36, 12 June 2024 diff hist 0 m ENMIN Wolloch moved page ENMIN to Construction:ENMIN: Maybe needs review
- 13:2713:27, 12 June 2024 diff hist +724 N ENMIN Created page with "{{TAGDEF|ENMIN|[real]|value read from {{FILE|POTCAR}}}} Description: {{TAG|ENMIN}} describes the minimum viable plane-wave energy cutoff in eV for the pseudopotential it is read from. ---- For a multi-element {{FILE|POTCAR}} file, the maximum {{TAG|ENMIN}} determines the absolutely lowest cutoff energy for the plane-wave basis that should be used. By default, VASP will use the largest ''recommended'' cutoff energy {{TAG|ENMAX}} found in..."
- 13:2213:22, 12 June 2024 diff hist +1 TITEL →Related tags and articles
- 13:1213:12, 12 June 2024 diff hist +2,076 Category:Pseudopotentials No edit summary
- 13:0513:05, 12 June 2024 diff hist +2,215 N TITEL Created page with "{{TAGDEF|TITEL|[string]}} Definition: The {{TAG|TITEL}}<ref>Note that "Titel" is the German translation of the English word "title"</ref> tag specifies the title of a specific {{FILE|POTCAR}} file. It is also the first line of any {{FILE|POTCAR}} file. It is not possible nor necessary to set this tag in the {{FILE|INCAR}} file. ----- The {{FILE|POTCAR}} tag {{TAG|TITEL}} is a string composed of: * the type of pseudopotential (either PAW for the projector-augmented-wav..."
- 12:2212:22, 12 June 2024 diff hist +1 POTCAR →File format current
- 12:1112:11, 12 June 2024 diff hist 0 m LEXCH transferability is well -> transferability is good current Tag: Visual edit
- 10:5810:58, 12 June 2024 diff hist +270 EFOR No edit summary
- 10:5410:54, 12 June 2024 diff hist +1,142 EFOR →Output
- 10:4510:45, 12 June 2024 diff hist −70 EFOR →Periodic boundary conditions
- 10:4010:40, 12 June 2024 diff hist +5 EFOR No edit summary
- 10:3910:39, 12 June 2024 diff hist +33 EFOR →Setting external forces
- 10:3510:35, 12 June 2024 diff hist +731 EFOR →Periodic boundary conditions
- 09:0009:00, 12 June 2024 diff hist +329 Template:Cite No edit summary
- 08:2508:25, 12 June 2024 diff hist +21 EFOR →Symmetry considerations
- 08:2208:22, 12 June 2024 diff hist +41 EFOR →Setting external forces
11 June 2024
- 14:3714:37, 11 June 2024 diff hist −6 Preparing a POTCAR →Example for preparing a {{FILE|POTCAR}} for the Heusler alloy TiCo_2Si
- 14:2514:25, 11 June 2024 diff hist 0 Available pseudopotentials →Standard potentials
- 14:2314:23, 11 June 2024 diff hist −1 Available pseudopotentials →Different variants specified by the suffix
- 14:2214:22, 11 June 2024 diff hist +3,141 Available pseudopotentials →Ultrasoft pseudopotentials for LDA and PW91 (2002)
- 14:2014:20, 11 June 2024 diff hist +1,842 Available pseudopotentials →GW potentials
- 14:1814:18, 11 June 2024 diff hist +1 Available pseudopotentials →Standard potentials
- 14:1614:16, 11 June 2024 diff hist +9,625 Available pseudopotentials →Standard potentials
- 14:1414:14, 11 June 2024 diff hist +4,688 Available pseudopotentials →GW potentials
- 14:1314:13, 11 June 2024 diff hist +7,174 Available pseudopotentials →Standard potentials
- 14:1214:12, 11 June 2024 diff hist +5,504 Available pseudopotentials →GW potentials
- 14:1114:11, 11 June 2024 diff hist +7,230 Available pseudopotentials →Standard potentials
- 14:1014:10, 11 June 2024 diff hist −1 Available pseudopotentials →Available pseudopotential sets
- 14:0914:09, 11 June 2024 diff hist +18 Available pseudopotentials →Available pseudopotential sets
- 14:0714:07, 11 June 2024 diff hist +7,326 Available pseudopotentials →Standard potentials
- 14:0514:05, 11 June 2024 diff hist +5,553 Available pseudopotentials →GW potentials