User contributions for Svijay

16 October 2024

• 08:1708:17, 16 October 2024 diff hist −5‎ Charged systems with density functional theory ‎No edit summary
• 08:1608:16, 16 October 2024 diff hist +232‎ Charged systems with density functional theory ‎No edit summary
• 08:1508:15, 16 October 2024 diff hist +1‎ Charged systems with density functional theory ‎No edit summary
• 08:1408:14, 16 October 2024 diff hist +389‎ Charged systems with density functional theory ‎No edit summary
• 08:0608:06, 16 October 2024 diff hist +146‎ Charged systems with density functional theory ‎No edit summary
• 08:0408:04, 16 October 2024 diff hist −3‎ Charged systems with density functional theory ‎No edit summary
• 08:0408:04, 16 October 2024 diff hist 0‎ Charged systems with density functional theory ‎No edit summary
• 08:0408:04, 16 October 2024 diff hist +139‎ Charged systems with density functional theory ‎ →‎Cancelled divergences in charged systems
• 08:0308:03, 16 October 2024 diff hist +270‎ Charged systems with density functional theory ‎No edit summary
• 08:0008:00, 16 October 2024 diff hist +372‎ Charged systems with density functional theory ‎No edit summary
• 07:5507:55, 16 October 2024 diff hist +498‎ N 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..."

15 October 2024

• 20:1920:19, 15 October 2024 diff hist 0‎ KERNEL TRUNCATION/ISURFACE ‎No edit summary
• 20:1920:19, 15 October 2024 diff hist +557‎ KERNEL TRUNCATION/ISURFACE ‎No edit summary
• 20:1620:16, 15 October 2024 diff hist +229‎ N KERNEL TRUNCATION/ISURFACE ‎ 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. ----"
• 20:1120:11, 15 October 2024 diff hist +430‎ KERNEL TRUNCATION/LCOARSEN ‎No edit summary
• 10:0510:05, 15 October 2024 diff hist +344‎ N KERNEL TRUNCATION/LCOARSEN ‎ 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."
• 09:5909:59, 15 October 2024 diff hist +406‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:5709:57, 15 October 2024 diff hist +281‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎ →‎{{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} = 0
• 09:5009:50, 15 October 2024 diff hist +48‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:4509:45, 15 October 2024 diff hist +317‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:4009:40, 15 October 2024 diff hist +164‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:3809:38, 15 October 2024 diff hist −8‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:3309:33, 15 October 2024 diff hist +196‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:2409:24, 15 October 2024 diff hist −2‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:2309:23, 15 October 2024 diff hist +1‎ KERNEL TRUNCATION/IDIMENSIONALITY ‎No edit summary
• 09:2309:23, 15 October 2024 diff hist +216‎ N KERNEL TRUNCATION/IDIMENSIONALITY ‎ 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 ----"
• 09:1809:18, 15 October 2024 diff hist +209‎ KERNEL TRUNCATION/LTRUNCATE ‎No edit summary
• 09:1209:12, 15 October 2024 diff hist +285‎ KERNEL TRUNCATION/LTRUNCATE ‎No edit summary
• 09:0409:04, 15 October 2024 diff hist +115‎ KERNEL TRUNCATION/LTRUNCATE ‎No edit summary
• 08:5908:59, 15 October 2024 diff hist +338‎ KERNEL TRUNCATION/LTRUNCATE ‎No edit summary
• 07:5607:56, 15 October 2024 diff hist +249‎ N KERNEL TRUNCATION/LTRUNCATE ‎ 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 ----"

14 October 2024

• 13:5713:57, 14 October 2024 diff hist −1‎ Plugins ‎No edit summary
• 13:5713:57, 14 October 2024 diff hist −361‎ Plugins ‎No edit summary
• 13:5613:56, 14 October 2024 diff hist +294‎ Makefile.include ‎No edit summary
• 13:5213:52, 14 October 2024 diff hist −1‎ Plugins ‎No edit summary
• 13:5213:52, 14 October 2024 diff hist −969‎ Plugins ‎No edit summary
• 12:3412:34, 14 October 2024 diff hist +876‎ m Makefile.include ‎ →‎Plugins (optional): Moving from construction plugins page to install
• 12:1112:11, 14 October 2024 diff hist +28‎ Makefile.include ‎No edit summary
• 10:4610:46, 14 October 2024 diff hist −32‎ PLUGINS/STRUCTURE ‎ →‎Expected inputs
• 10:0710:07, 14 October 2024 diff hist −4‎ PLUGINS/STRUCTURE ‎ →‎Expected inputs
• 10:0010:00, 14 October 2024 diff hist 0‎ PLUGINS/STRUCTURE ‎ →‎Expected inputs
• 09:5509:55, 14 October 2024 diff hist −1‎ PLUGINS/STRUCTURE ‎ →‎Modifying quantities
• 09:5309:53, 14 October 2024 diff hist −8‎ PLUGINS/STRUCTURE ‎ →‎Modifying quantities
• 09:5209:52, 14 October 2024 diff hist +167‎ m PLUGINS/STRUCTURE ‎No edit summary

3 July 2024

• 03:3603:36, 3 July 2024 diff hist +7‎ Number of k points and method for smearing ‎ →‎Comparing different k-point meshes

11 June 2024

• 12:2812:28, 11 June 2024 diff hist +19‎ Practical considerations for transition state finding calculations ‎No edit summary
• 12:2412:24, 11 June 2024 diff hist +10‎ Practical considerations for transition state finding calculations ‎No edit summary
• 12:2012:20, 11 June 2024 diff hist +2‎ PLUGINS/OCCUPANCIES ‎No edit summary
• 12:2012:20, 11 June 2024 diff hist +2,009‎ N 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..."
• 10:5010:50, 11 June 2024 diff hist +8‎ PLUGINS/LOCAL POTENTIAL ‎No edit summary Tag: Manual revert