User contributions for Wolloch
13 June 2024
- 13:5413:54, 13 June 2024 diff hist +518 N File:STM Graphite exp sim.png A combination of an experimental (left) STM image of Graphene, and a simulated one (using py4vasp). The experimental image was measured at ambient conditions (at room temperature, and in air), at the Department for Earth and Environmental Sciences, LMU, and Center for NanoScience (CeNS), Munich. The picture is in the public domain and was taken from Wiki Commons: https://commons.wikimedia.org/wiki/File:Graphite_ambient_STM.jpg The simulated image was produced by Michael Wolloch on June 13th...
- 13:4913:49, 13 June 2024 diff hist +939 Construction:Partial charge densities and STM simulations →Step-by-step instructions for simulating an STM picture
- 12:2712:27, 13 June 2024 diff hist +71 N Construction:Band-decomposed charge densities Wolloch moved page Construction:Band-decomposed charge densities to Construction:Partial charge densities and STM simulations: Should be easier to find. Will add a redirect from band-decomposed charge densities current Tag: New redirect
- 12:2712:27, 13 June 2024 diff hist 0 m Construction:Partial charge densities and STM simulations Wolloch moved page Construction:Band-decomposed charge densities to Construction:Partial charge densities and STM simulations: Should be easier to find. Will add a redirect from band-decomposed charge densities
- 10:2610:26, 13 June 2024 diff hist +91 m Construction:Partial charge densities and STM simulations No edit summary
- 10:1810:18, 13 June 2024 diff hist +271 Construction:Partial charge densities and STM simulations →Output files
- 10:0710:07, 13 June 2024 diff hist +38 m Construction:Partial charge densities and STM simulations →Related tags and articles
- 10:0310:03, 13 June 2024 diff hist 0 m LSEPB No edit summary
- 10:0210:02, 13 June 2024 diff hist +288 m LSEPK No edit summary
- 10:0110:01, 13 June 2024 diff hist +288 LSEPB No edit summary
- 09:5309:53, 13 June 2024 diff hist +34 m KPUSE →Related tags and articles
- 09:5209:52, 13 June 2024 diff hist +37 m EINT No edit summary
- 09:5009:50, 13 June 2024 diff hist +186 IBAND No edit summary
- 09:4409:44, 13 June 2024 diff hist +21 m NBMOD →Related tags and articles
- 09:4409:44, 13 June 2024 diff hist +26 NBMOD No edit summary
- 09:4109:41, 13 June 2024 diff hist +1 m Choosing pseudopotentials →Recommendations and advice
- 09:3109:31, 13 June 2024 diff hist +177 LPARD No edit summary
- 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 Construction: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 Construction: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