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• 10:41, 18 December 2024 Svijay talk contribs moved page Construction:PLUGINS/OCCUPANCIES to PLUGINS/OCCUPANCIES
• 10:35, 18 December 2024 Svijay talk contribs moved page Construction:Charged systems with density functional theory to Charged systems with density functional theory
• 09:36, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/ISURFACE to KERNEL TRUNCATION/ISURFACE
• 09:35, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LCOARSEN to KERNEL TRUNCATION/LCOARSEN
• 09:33, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/IDIMENSIONALITY to KERNEL TRUNCATION/IDIMENSIONALITY
• 09:31, 18 December 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LTRUNCATE to KERNEL TRUNCATION/LTRUNCATE (Move away from construction)
• 16:05, 16 October 2024 Svijay talk contribs moved page Construction:Dipole correction and charged defects to Construction:Dipole correction applied to defects and charged defects
• 14:12, 16 October 2024 Svijay talk contribs created page Construction:Dipole correction and charged defects (Created page with "Energies of charged defects in semiconductors converge very slowly with respect to the size of the supercell.")
• 11:55, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/ISURFACE NORMAL to Construction:KERNEL TRUNCATION/ISURFACE
• 11:49, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/IDIMENSIONALITY CUTOFF to Construction:KERNEL TRUNCATION/IDIMENSIONALITY
• 11:48, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LCOARSEN BEFORE PAD to Construction:KERNEL TRUNCATION/LCOARSEN
• 11:41, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LTRUNCATE COULOMB KERNEL to Construction:KERNEL TRUNCATION/LTRUNCATE
• 07:55, 16 October 2024 Svijay talk contribs created page Construction:Charged systems with density functional theory (Created page with "On this page, we briefly describe technical issues caused by computing the energies of charged systems with periodic density functional theory calculations. We then discuss why the energies of charged systems diverge for systems with lower dimensionality, such as with surfaces (2D), nanowires (1D) and molecules (0D) while potentially providing useful information for bulk (3D) systems. Finally, we present methods implemented in VASP which allow for calculations of charged...")
• 20:16, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/ISURFACE NORMAL (Created page with "{{TAGDEF|KERNEL_TRUNCATION/ISURFACE_NORMAL| 0 {{!}} 1 {{!}} 2 | 0}} Description: {{TAG|KERNEL_TRUNCATION/ISURFACE_NORMAL}} specifies the non-periodic dimension when performing calculations with 2D kernel truncation methods. ----")
• 10:05, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/LCOARSEN BEFORE PAD (Created page with "{{TAGDEF|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD| .True. {{!}} .False.|.True.}} Description: {{TAG|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD}} speeds up computation of the local potential in the kernel truncation method by coarsening the charge density before padding it. ---- Kernel truncation methods require a fixed amount of vacuum in the cell.")
• 09:23, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/IDIMENSIONALITY CUTOFF (Created page with "{{TAGDEF|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF| 0 {{!}} 2 {{!}} 3} Description: {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} specifies the type of boundary conditioned used to compute the local potential ----")
• 07:56, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/LTRUNCATE COULOMB KERNEL (Created page with "{{TAGDEF|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL| .True. {{!}} .False.|.False.}} Description: {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions ----")
• 12:20, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/OCCUPANCIES (Created page with "{{TAGDEF|PLUGINS/OCCUPANCIES| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/OCCUPANCIES}} calls the Python plugin for the occupancies interface for each ionic relaxation step ---- When {{TAG|PLUGINS/OCCUPANCIES}}=.TRUE., VASP calls the <code>occupancies</code> Python function at the end of each ionic relaxation step. The primary use-case of this tag to recompute the occupancies after performing modifications through other plugins such as {{TAG|PLUGINS/LOCA...")
• 10:16, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/STRUCTURE (Created page with "{{TAGDEF|PLUGINS/STRUCTURE| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/STRUCTURE}} calls the Python plugin for the structure interface for each ionic relaxation step ---- When {{TAG|PLUGINS/STRUCTURE}}=.TRUE., VASP calls the <code>structure</code> Python function at the end of each ionic relaxation step. The primary use-case of this tag is to modify the structure based on the computed energy, force and stress tensor. ==Expected inputs== The <code>stru...")
• 09:53, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/FORCE AND STRESS (Created page with "{{TAGDEF|PLUGINS/FORCE_AND_STRESS| .TRUE. {{!}} .FALSE.}} Description: {{TAG|PLUGINS/FORCE_AND_STRESS}} calls the Python plugin for the force and stress interface for each ionic relaxation step ---- When {{TAG|PLUGINS/FORCE_AND_STRESS}}=.TRUE., VASP calls the <code>force_and_stress</code> Python function at the end of each ionic relaxation step. The primary use-case of this tag is to modify forces and the stress tensor to be consistent with modifications to the potent...")
• 08:15, 11 June 2024 Svijay talk contribs created page Construction:Plugins (Created page with "Implementing features over VASP carries a somewhat significant overhead, both in term of code development and with maintenance. An alternative approach is to use our Plugin infrastructure. Simply write [https://www.python.org/ Python] functions in a pre-defined format and VASP will recognize and run your code while it is running.")
• 06:55, 11 June 2024 Svijay talk contribs created page Construction:PLUGINS/LOCAL POTENTIAL (Created page with "{{TAGDEF|MYTAG|-1 {{!}} 0 {{!}} 1}} {{DEF|MYTAG|0|for VASP.X.X and older|1|else (if {{TAG|MYTAG}} is not set)}} Description: {{TAG|MYTAG}} sets/selects ... ---- 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 acronym shou...")
• 14:03, 9 February 2024 Svijay talk contribs moved page Construction:Practical considerations for transition state finding calculations to Practical considerations for transition state finding calculations
• 14:30, 8 February 2024 Svijay talk contribs created page File:Example neb negative energies.png (An example of an NEB calculation gone "wrong".)
• 14:30, 8 February 2024 Svijay talk contribs uploaded File:Example neb negative energies.png (An example of an NEB calculation gone "wrong".)
• 16:50, 7 February 2024 Svijay talk contribs moved page Construction:Practical Considerations for Transition State Calculations to Construction:Practical considerations for transition state finding calculations
• 11:08, 7 February 2024 Svijay talk contribs created page Construction:Practical Considerations for Transition State Calculations (Created page with "This page details a few practical considerations for obtaining accurate and reliable transition state energies using VASP.")
• 09:57, 5 February 2024 Svijay talk contribs moved page VACPOTAV to LVACPOTAV (Change in tag name)
• 08:44, 5 February 2024 Svijay talk contribs created page VACPOTFLAT (Created page with "'''VACPOTFLAT''' = [real] Default: '''VACPOTFLAT''' = 0.1 V/Å If the 2D-averaged electric field in a region of space determined by VACPOTAV is smaller than '''VACPOTFLAT''' the region is considered to be field free. {{NB|tip| Increase '''VACPOTFLAT''' in case you need a quick estimation of the vacuum potential and decrease it in case you need a precise value. Note that if you have a large enough cell and a small enough {{TAG|EDIFF}} how small '''VACPOTAV''' shoul...") Tag: Visual edit: Switched
• 07:47, 5 February 2024 Svijay talk contribs created page VACPOTAV (Introduce VACPOTAV) Tag: Visual edit
• 09:18, 20 October 2023 Svijay talk contribs moved page Computing the workfunction to Computing the Workfunction
• 09:17, 20 October 2023 Svijay talk contribs moved page Construction:Computing the workfunction to Computing the workfunction
• 03:32, 20 October 2023 Svijay talk contribs moved page Talk:Monopole Dipole and Quadrupole corrections to Talk:Monopole Dipole and Quadrupole Corrections
• 03:32, 20 October 2023 Svijay talk contribs moved page Monopole Dipole and Quadrupole corrections to Monopole Dipole and Quadrupole Corrections
• 13:17, 19 October 2023 Svijay talk contribs moved page Construction:Electrostatics to Category:Electrostatics
• 14:10, 18 October 2023 Svijay talk contribs moved page Electrostatics to Construction:Electrostatics
• 13:11, 18 October 2023 Svijay talk contribs created page Electrostatics (Created page with "== How to == Practical guide to electrostatic corrections implemented in VASP * Monopole, Dipole and Quadrupole corrections * [...")
• 09:46, 18 October 2023 Svijay talk contribs created page File:Nelect charged systems.png (Results from example calculations illustrating the change in energy as the cell dimension is changed with setting the NELECT tag.)
• 09:46, 18 October 2023 Svijay talk contribs uploaded File:Nelect charged systems.png (Results from example calculations illustrating the change in energy as the cell dimension is changed with setting the NELECT tag.)
• 07:57, 18 October 2023 Svijay talk contribs moved page Construction:Computing-the-workfunction to Construction:Computing the workfunction
• 07:55, 18 October 2023 Svijay talk contribs created page Construction:Category:Electrostatics (Created page with "TODO")
• 14:08, 17 October 2023 Svijay talk contribs created page File:Workfunction potentials.png (Schematic that illustrates the potentials as they vary along the surface normal for a calculation where the workfunction is to be determined.)
• 14:08, 17 October 2023 Svijay talk contribs uploaded File:Workfunction potentials.png (Schematic that illustrates the potentials as they vary along the surface normal for a calculation where the workfunction is to be determined.)
• 13:39, 17 October 2023 Svijay talk contribs created page Construction:Computing-the-workfunction (Created page with "The workfunction is defined as the work needed to move an electron from a surface to a point in vacuum sufficiently far away from this surface. It is a central quantity in sur...")