User contributions for Wolloch

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
07:5807:58, 13 June 2024 diff hist +347‎ Construction:LPARDH5 ‎No edit summary current
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 {..."

15:4415:44, 12 June 2024 diff hist −2‎ Construction:LPARDH5 ‎No edit summary
15:4315:43, 12 June 2024 diff hist +863‎ N Construction:LPARDH5 ‎ Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- Partial charges can be calculated as a postprocessing step when {{TAG|LPARD}} = .TRUE.. The output is written to one or several {{FILE|PARCHG}} files if {{TAG|LPARDH5}}=.FALSE., and to {{FILE|vaspout.h5}} if {{TAG|L..."
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 Construction:EFOR ‎No edit summary
10:5410:54, 12 June 2024 diff hist +1,142‎ Construction:EFOR ‎ →‎Output
10:4510:45, 12 June 2024 diff hist −70‎ Construction:EFOR ‎ →‎Periodic boundary conditions
10:4010:40, 12 June 2024 diff hist +5‎ Construction:EFOR ‎No edit summary
10:3910:39, 12 June 2024 diff hist +33‎ Construction:EFOR ‎ →‎Setting external forces
10:3510:35, 12 June 2024 diff hist +731‎ Construction: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 Construction:EFOR ‎ →‎Symmetry considerations
08:2208:22, 12 June 2024 diff hist +41‎ Construction:EFOR ‎ →‎Setting external forces

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

13 June 2024

12 June 2024

11 June 2024