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10:59, 20 December 2024 Wolloch talk contribs moved page Construction:Partial charge densities and STM simulations to Partial charge densities and STM simulations
11:23, 18 December 2024 Wolloch talk contribs created page LPARDH5 (Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images....")
09:52, 18 December 2024 Wolloch talk contribs moved page Construction:EFOR to EFOR
13:54, 13 June 2024 Wolloch talk contribs created page 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...)
13:54, 13 June 2024 Wolloch talk contribs uploaded 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...)
12:27, 13 June 2024 Wolloch talk contribs 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)
07:04, 13 June 2024 Wolloch talk contribs created page Construction: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) images. In VASP, the calculation of partial charges is a quick post-processing step that is selected by setting {{TAG|LPARD}} = .TRUE. in the {...")
15:43, 12 June 2024 Wolloch talk contribs created page 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...")
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:EAUG to EAUG
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:ENMIN to ENMIN over redirect
14:15, 12 June 2024 Wolloch talk contribs deleted redirect ENMIN by overwriting (Deleted to make way for move from "Construction:ENMIN")
14:15, 12 June 2024 Wolloch talk contribs moved page Construction:TITEL to TITEL
13:45, 12 June 2024 Wolloch talk contribs created page Construction: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...")
13:36, 12 June 2024 Wolloch talk contribs moved page ENMIN to Construction:ENMIN (Maybe needs review)
13:27, 12 June 2024 Wolloch talk contribs created page 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...")
13:05, 12 June 2024 Wolloch talk contribs created page Construction: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...")
15:18, 10 June 2024 Wolloch talk contribs created page Construction:EFOR (Created page with "{{TAGDEF|EFOR|[real array]}} {{DEF|EFOR|3 * NIONS * 0.0 |}} Description: {{TAG|EFOR}} sets external forces on each atom in the cartesian x-, y-, and z-directions. ---- Describe the general function of this tag and introduce all acronyms, symbols, or formulas required to understand multiple tag options. The details of the tag options are discussed below. If an abbreviation, e.g., PAW, is used in many articles, link it to the main article or category. Otherwise, the acron...")
11:57, 15 April 2024 Wolloch talk contribs moved page FML SWAPNUM to Construction:FMP SWAPNUM
11:56, 15 April 2024 Wolloch talk contribs moved page FML SNUMBER to Construction:FMP SNUMBER
11:55, 15 April 2024 Wolloch talk contribs moved page FML PERIOD to Construction:FMP PERIOD
11:54, 15 April 2024 Wolloch talk contribs moved page FML DIRECTION to Construction:FMP DIRECTION
11:53, 15 April 2024 Wolloch talk contribs moved page FML ACTIVE to Construction:FMP ACTIVE
16:31, 9 February 2024 Wolloch talk contribs created page Construction:Kpuse (Created page with "{{TAGDEF|KPUSE|[integer array]|not set}} Description: {{TAG|KPUSE}} sets a list of '''k''' points that contribute to calculating the partial charge density. ---- {{TAG|IBAND}} selects a subset of ''k''' points 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|All '''k''' point weigh...")
16:20, 9 February 2024 Wolloch talk contribs created page PARCHG.0001.0001 (Redirected page to PARCHG) Tag: New redirect
16:20, 9 February 2024 Wolloch talk contribs created page PARCHG.nb.ALLK (Redirected page to PARCHG) Tag: New redirect
16:19, 9 February 2024 Wolloch talk contribs created page PARCHG.ALLB.nk (Redirected page to PARCHG) Tag: New redirect
12:11, 5 February 2024 Wolloch talk contribs created page Construction: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...")
10:11, 5 February 2024 Wolloch talk contribs created page Construction: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...")
16:44, 1 February 2024 Wolloch talk contribs created page Construction: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_\...")
15:32, 1 February 2024 Wolloch talk contribs moved page CONSTUCTION:LSEPK to Construction:LSEPK
15:29, 1 February 2024 Wolloch talk contribs created page CONSTUCTION: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...")
15:25, 1 February 2024 Wolloch talk contribs created page Construction:LSEPB (Created page with "{{TAGDEF|LSEPB|[logical]|.FALSE.}} Description: Specifies whether the partial charge density is summed up for all selected bands or separated and printed out in different files. ---- If {{TAG|LPARD}} = .TRUE. the partial charge density is calculated for a subset of bands selected via the {{TAG|IBAND}}, {{TAG|NBMOD}}, and {{TAG|EINT}} tags. If {{TAG|LSEPB}} is set to .TRUE. separate PARCHG.nb.ALLK or PARCHG.nb.nk files are created, dependent on the {{TAG|LSEPK}} tag. If...")
14:43, 1 February 2024 Wolloch talk contribs created page Construction: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...")
11:02, 31 January 2024 Wolloch talk contribs created page Construction:NBMOD (Created page with "{{TAGDEF|NBMOD|-3 {{!}} -2 {{!}} -1 {{!}} 0 {{!}} [positive integer]}} {{DEF|MYTAG|n| if {{TAG|IBAND}} is set and contains n values |-2| if {{TAG|EINT}} is set and {{TAG|IBAND}} is not set |-1| if neither {{TAG|EINT}} nor {{TAG|IBAND}} are set}} Description: {{TAG|NBMOD}} controls how bands are selected when computing partial charge densities. ---- {{TAG|NBMOD}} is used in conjunction with other tags to define the selection of partial charge densities. * {{TAG|NBMO...")
16:30, 30 January 2024 Wolloch talk contribs created page Construction:EINT (Created page with "{{TAGDEF|EINT| [real] [real]| not set}} Description: {{TAG|EINT}} sets the energy interval for the calculation of the partial charge density in eV. Only bands within the energy interval {{TAG|EINT}} contribute to the partial charge density. {{NB| mind | The energies set in {{TAG|EINT}} are interpreted as total energies if {{TAGO|NBMOD|-2}}, but as relative to the Fermi energy <math>\epsilon_f</math> if {{TAGO|NBMOD|-3}}.}} ---- *{{TAG|EINT}}= [real1] [real2]: :If two v...")
13:25, 19 October 2023 Wolloch talk contribs moved page Construction:Lists of pseudopotentials to Construction:Available pseudopotentials over redirect
13:25, 19 October 2023 Wolloch talk contribs deleted redirect Construction:Available pseudopotentials by overwriting (Deleted to make way for move from "Construction:Lists of pseudopotentials")
12:46, 19 October 2023 Wolloch talk contribs created page Pseudopotentials (Redirected page to Category:Pseudopotentials) Tag: New redirect
08:23, 19 October 2023 Wolloch talk contribs created page Construction:Theory:Pseudopotential basics (Created page with "The purpose of pseudopotentials is to reproduce the single-electron orbitals and eigenvalues of the full potential for the valence electrons above a certain radius <math>r_{c}...")
07:50, 19 October 2023 Wolloch talk contribs created page Construction:Available PAW PBE.52 original UniVie release potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] |- | H || 1 || <math>1s^{1}</math>...")
13:59, 18 October 2023 Wolloch talk contribs moved page Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states to Construction:Recommended PAW potentials for calculations involving unoccupied states over redirect
13:59, 18 October 2023 Wolloch talk contribs deleted redirect Construction:Recommended PAW potentials for calculations involving unoccupied states by overwriting (Deleted to make way for move from "Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states")
13:51, 18 October 2023 Wolloch talk contribs moved page Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states to Construction:Construction:Recommended PAW potentials for calculations involving unoccupied states
13:50, 18 October 2023 Wolloch talk contribs moved page Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states to Construction:Recommended PAW potentials for calculations of mainly occupied states
13:39, 18 October 2023 Wolloch talk contribs moved page Construction:Recommended PAW potentials for calculations involving unoccupied states to Construction:Construction:Recommended PAW potentials for calculations of mainly occupied states
13:37, 18 October 2023 Wolloch talk contribs created page Construction:Recommended PAW potentials for calculations involving unoccupied states (Created page with "The table below highlights recommended PAW potentials in '''bold'''. These potentials are not ideal for calculations involving a large number of excited states as needed e.g....")
13:26, 18 October 2023 Wolloch talk contribs created page Construction:Choosing pseudopotentials (Created page with "For many elements several pseudopotential choices exist. The usual tradeoff between computational cost and accuracy and transferability applies. The choice of Construction:P...")
13:11, 18 October 2023 Wolloch talk contribs moved page Construction:Available pseudopotentials to Construction:Lists of pseudopotentials
11:56, 18 October 2023 Wolloch talk contribs created page Construction:Available USPP LDA potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H.75 || 0.75 || 200.0 |- | H1.25 || 1.2...")
11:56, 18 October 2023 Wolloch talk contribs created page Construction:Available USPP PW91 potentials for occupied states calculations (Created page with "{| class="wikitable sortable" |- ! Potential name !! Number of valence electrons !! ENAMX [eV] |- | H_200eV || 1 || 200.0 |- | H_soft || 1...")